Daily Papers

In this paper, we introduce GoodDrag, a novel approach to improve the stability and image quality of drag editing. Unlike existing methods that struggle with accumulated perturbations and often result in distortions, GoodDrag introduces an AlDD framework that alternates between drag and denoising operations within the diffusion process, effectively improving the fidelity of the result. We also propose an information-preserving motion supervision operation that maintains the original features of the starting point for precise manipulation and artifact reduction. In addition, we contribute to the benchmarking of drag editing by introducing a new dataset, Drag100, and developing dedicated quality assessment metrics, Dragging Accuracy Index and Gemini Score, utilizing Large Multimodal Models. Extensive experiments demonstrate that the proposed GoodDrag compares favorably against the state-of-the-art approaches both qualitatively and quantitatively. The project page is https://gooddrag.github.io.

Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce MolCRAFT, the first SBDD model that operates in the continuous parameter space, together with a novel noise reduced sampling strategy. Empirical results show that our model consistently achieves superior performance in binding affinity with more stable 3D structure, demonstrating our ability to accurately model interatomic interactions. To our best knowledge, MolCRAFT is the first to achieve reference-level Vina Scores (-6.59 kcal/mol) with comparable molecular size, outperforming other strong baselines by a wide margin (-0.84 kcal/mol). Code is available at https://github.com/AlgoMole/MolCRAFT.

Although diffusion language models (DLMs) are evolving quickly, many recent models converge on a set of shared components. These components, however, are distributed across ad-hoc research codebases or lack transparent implementations, making them difficult to reproduce or extend. As the field accelerates, there is a clear need for a unified framework that standardizes these common components while remaining flexible enough to support new methods and architectures. To address this gap, we introduce dLLM, an open-source framework that unifies the core components of diffusion language modeling -- training, inference, and evaluation -- and makes them easy to customize for new designs. With dLLM, users can reproduce, finetune, deploy, and evaluate open-source large DLMs such as LLaDA and Dream through a standardized pipeline. The framework also provides minimal, reproducible recipes for building small DLMs from scratch with accessible compute, including converting any BERT-style encoder or autoregressive LM into a DLM. We also release the checkpoints of these small DLMs to make DLMs more accessible and accelerate future research.

The recent development and success of Large Language Models (LLMs) necessitate an evaluation of their performance across diverse NLP tasks in different languages. Although several frameworks have been developed and made publicly available, their customization capabilities for specific tasks and datasets are often complex for different users. In this study, we introduce the LLMeBench framework. Initially developed to evaluate Arabic NLP tasks using OpenAI's GPT and BLOOM models; it can be seamlessly customized for any NLP task and model, regardless of language. The framework also features zero- and few-shot learning settings. A new custom dataset can be added in less than 10 minutes, and users can use their own model API keys to evaluate the task at hand. The developed framework has been already tested on 31 unique NLP tasks using 53 publicly available datasets within 90 experimental setups, involving approximately 296K data points. We plan to open-source the framework for the community (https://github.com/qcri/LLMeBench/). A video demonstrating the framework is available online (https://youtu.be/FkQn4UjYA0s).

Automatic heuristic design (AHD) has emerged as a promising paradigm for solving NP-hard combinatorial optimization problems (COPs). Recent works show that large language models (LLMs), when integrated into well-designed frameworks (i.e., LLM-AHD), can autonomously discover high-performing heuristics. However, existing LLM-AHD frameworks typically treat LLMs as passive generators within fixed workflows, where the model generates heuristics from manually designed, limited context. Such context may fail to capture state-dependent information (e.g., specific failure modes), leading to inefficient trial-and-error exploration. To overcome these limitations, we propose AHD Agent, a novel tool-integrated, multi-turn framework that empowers LLMs to proactively decide whether to generate heuristics or invoke tools to retrieve targeted evidence from the solving environment. To effectively train such a dynamic decision-making agent, we introduce an agentic reinforcement learning (RL) system, which leverages a novel environment synthesis pipeline to optimize a compact model's generalizable AHD capabilities. Experiments across eight diverse domains, including four held-out tasks, demonstrate that our 4B-parameter agent matches or surpasses state-of-the-art baselines using much larger models, while requiring significantly fewer evaluations. Model and inference scaling analysis further reveals that AHD Agent offers an effective trajectory toward truly autonomous heuristic design.

Discrete diffusion models with absorbing processes have shown promise in language modeling. The key quantities to be estimated are the ratios between the marginal probabilities of two transitive states at all timesteps, called the concrete score. In this paper, we reveal that the concrete score in absorbing diffusion can be expressed as conditional probabilities of clean data, multiplied by a time-dependent scalar in an analytic form. Motivated by this finding, we propose reparameterized absorbing discrete diffusion (RADD), a dedicated diffusion model without time-condition that characterizes the time-independent conditional probabilities. Besides its simplicity, RADD can reduce the number of function evaluations (NFEs) by caching the output of the time-independent network when the noisy sample remains unchanged in a sampling interval. Empirically, RADD is up to 3.5 times faster while achieving similar performance with the strongest baseline. Built upon the new perspective of conditional distributions, we further unify absorbing discrete diffusion and any-order autoregressive models (AO-ARMs), showing that the upper bound on the negative log-likelihood for the diffusion model can be interpreted as an expected negative log-likelihood for AO-ARMs. Further, our RADD models achieve SOTA performance among diffusion models on 5 zero-shot language modeling benchmarks (measured by perplexity) at the GPT-2 scale. Our code is available at https://github.com/ML-GSAI/RADD.

While knowledge distillation (transfer) has been attracting attentions from the research community, the recent development in the fields has heightened the need for reproducible studies and highly generalized frameworks to lower barriers to such high-quality, reproducible deep learning research. Several researchers voluntarily published frameworks used in their knowledge distillation studies to help other interested researchers reproduce their original work. Such frameworks, however, are usually neither well generalized nor maintained, thus researchers are still required to write a lot of code to refactor/build on the frameworks for introducing new methods, models, datasets and designing experiments. In this paper, we present our developed open-source framework built on PyTorch and dedicated for knowledge distillation studies. The framework is designed to enable users to design experiments by declarative PyYAML configuration files, and helps researchers complete the recently proposed ML Code Completeness Checklist. Using the developed framework, we demonstrate its various efficient training strategies, and implement a variety of knowledge distillation methods. We also reproduce some of their original experimental results on the ImageNet and COCO datasets presented at major machine learning conferences such as ICLR, NeurIPS, CVPR and ECCV, including recent state-of-the-art methods. All the source code, configurations, log files and trained model weights are publicly available at https://github.com/yoshitomo-matsubara/torchdistill .

The success of large language models (LLMs), like GPT-3 and ChatGPT, has led to the development of numerous cost-effective and accessible alternatives that are created by fine-tuning open-access LLMs with task-specific data (e.g., ChatDoctor) or instruction data (e.g., Alpaca). Among the various fine-tuning methods, adapter-based parameter-efficient fine-tuning (PEFT) is undoubtedly one of the most attractive topics, as it only requires fine-tuning a few external parameters instead of the entire LLMs while achieving comparable or even better performance. To enable further research on PEFT methods of LLMs, this paper presents LLM-Adapters, an easy-to-use framework that integrates various adapters into LLMs and can execute these adapter-based PEFT methods of LLMs for different tasks. The framework includes state-of-the-art open-access LLMs such as LLaMA, BLOOM, OPT, and GPT-J, as well as widely used adapters such as Series adapter, Parallel adapter, and LoRA. The framework is designed to be research-friendly, efficient, modular, and extendable, allowing the integration of new adapters and the evaluation of them with new and larger-scale LLMs. Furthermore, to evaluate the effectiveness of adapters in LLMs-Adapters, we conduct experiments on six math reasoning datasets. The results demonstrate that using adapter-based PEFT in smaller-scale LLMs (7B) with few extra trainable parameters yields comparable, and in some cases superior, performance to that of powerful LLMs (175B) in zero-shot inference on simple math reasoning datasets. Overall, we provide a promising framework for fine-tuning large LLMs on downstream tasks. We believe the proposed LLMs-Adapters will advance adapter-based PEFT research, facilitate the deployment of research pipelines, and enable practical applications to real-world systems.

Large Language Models (LLMs) have shown strong capability in diverse software engineering tasks, e.g. code completion, bug fixing, and document generation. However, feature-driven development (FDD), a highly prevalent real-world task that involves developing new functionalities for large, existing codebases, remains underexplored. We therefore introduce SWE-Dev, the first large-scale dataset (with 14,000 training and 500 test samples) designed to evaluate and train autonomous coding systems on real-world feature development tasks. To ensure verifiable and diverse training, SWE-Dev uniquely provides all instances with a runnable environment and its developer-authored executable unit tests. This collection not only provides high-quality data for Supervised Fine-Tuning (SFT), but also enables Reinforcement Learning (RL) by delivering accurate reward signals from executable unit tests. Our extensive evaluations on SWE-Dev, covering 17 chatbot LLMs, 10 reasoning models, and 10 Multi-Agent Systems (MAS), reveal that FDD is a profoundly challenging frontier for current AI (e.g., Claude-3.7-Sonnet achieves only 22.45\% Pass@3 on the hard test split). Crucially, we demonstrate that SWE-Dev serves as an effective platform for model improvement: fine-tuning on training set enabled a 7B model comparable to GPT-4o on hard split, underscoring the value of its high-quality training data. Code is available here https://github.com/justLittleWhite/SWE-Dev{https://github.com/justLittleWhite/SWE-Dev}.

In today's society, we are becoming increasingly dependent on software systems. However, we also constantly witness the negative impacts of buggy software. Program synthesis aims to improve software correctness by automatically generating the program given an outline of the expected behavior. For decades, program synthesis has been an active research field, with recent approaches looking to incorporate Large Language Models to help generate code. This paper explores the concept of LLM4TDD, where we guide Large Language Models to generate code iteratively using a test-driven development methodology. We conduct an empirical evaluation using ChatGPT and coding problems from LeetCode to investigate the impact of different test, prompt and problem attributes on the efficacy of LLM4TDD.

Text-to-SQL, which enables natural language interaction with databases, serves as a pivotal method across diverse industries. With new, more powerful large language models (LLMs) emerging every few months, fine-tuning has become incredibly costly, labor-intensive, and error-prone. As an alternative, zero-shot Text-to-SQL, which leverages the growing knowledge and reasoning capabilities encoded in LLMs without task-specific fine-tuning, presents a promising and more challenging direction. To address this challenge, we propose Alpha-SQL, a novel approach that leverages a Monte Carlo Tree Search (MCTS) framework to iteratively infer SQL construction actions based on partial SQL query states. To enhance the framework's reasoning capabilities, we introduce LLM-as-Action-Model to dynamically generate SQL construction actions during the MCTS process, steering the search toward more promising SQL queries. Moreover, Alpha-SQL employs a self-supervised reward function to evaluate the quality of candidate SQL queries, ensuring more accurate and efficient query generation. Experimental results show that Alpha-SQL achieves 69.7% execution accuracy on the BIRD development set, using a 32B open-source LLM without fine-tuning. Alpha-SQL outperforms the best previous zero-shot approach based on GPT-4o by 2.5% on the BIRD development set.

LLM agents have incredible potential for scientific discovery applications. However, the performance of LLM agents on real-world, small molecule drug design (SMDD) tasks across diverse chemistries and targets is unclear. Current evaluation methods are either ad hoc, too simple for real-world discovery, limited in scale, or restricted to single-turn question answering. In effort to standardize the evaluation of LLM agents on small molecule design, we introduce SMDD-Bench, a challenging, multi-turn, long-horizon agentic benchmark consisting of 502 guaranteed-solvable task instances spanning 5 task types: 2D Pharmacophore Identification, Interaction Point Discovery, Scaffold Hopping, Lead Optimization, and Fragment Assembly. SMDD-Bench tasks span a wide region of chemical space and involve 102 unique protein targets. Completely solving the benchmark would require having strong chemical and biological reasoning and 3D intuition, understanding specialized tool use, and displaying planning expertise over a limited number of oracle calls. We benchmark 7 frontier open and closed source LLMs and find even the most performant LLM, GPT5.4, solves only 40.2\% of tasks. We hope SMDD-Bench provides a standardized testbed to invigorate the field towards training and evaluating LLM agents for fully autonomous computational drug design. We host a public leaderboard at smddbench.com .

Despite the advancements of open-source large language models (LLMs) and their variants, e.g., LLaMA and Vicuna, they remain significantly limited in performing higher-level tasks, such as following human instructions to use external tools (APIs). This is because current instruction tuning largely focuses on basic language tasks instead of the tool-use domain. This is in contrast to state-of-the-art (SOTA) LLMs, e.g., ChatGPT, which have demonstrated excellent tool-use capabilities but are unfortunately closed source. To facilitate tool-use capabilities within open-source LLMs, we introduce ToolLLM, a general tool-use framework of data construction, model training and evaluation. We first present ToolBench, an instruction-tuning dataset for tool use, which is created automatically using ChatGPT. Specifically, we collect 16,464 real-world RESTful APIs spanning 49 categories from RapidAPI Hub, then prompt ChatGPT to generate diverse human instructions involving these APIs, covering both single-tool and multi-tool scenarios. Finally, we use ChatGPT to search for a valid solution path (chain of API calls) for each instruction. To make the searching process more efficient, we develop a novel depth-first search-based decision tree (DFSDT), enabling LLMs to evaluate multiple reasoning traces and expand the search space. We show that DFSDT significantly enhances the planning and reasoning capabilities of LLMs. For efficient tool-use assessment, we develop an automatic evaluator: ToolEval. We fine-tune LLaMA on ToolBench and obtain ToolLLaMA. Our ToolEval reveals that ToolLLaMA demonstrates a remarkable ability to execute complex instructions and generalize to unseen APIs, and exhibits comparable performance to ChatGPT. To make the pipeline more practical, we devise a neural API retriever to recommend appropriate APIs for each instruction, negating the need for manual API selection.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

The increasing scale of large language models (LLMs) necessitates highly efficient collective communication frameworks, particularly as training workloads extend to hundreds of thousands of GPUs. Traditional communication methods face significant throughput and latency limitations at this scale, hindering both the development and deployment of state-of-the-art models. This paper presents the NCCLX collective communication framework, developed at Meta, engineered to optimize performance across the full LLM lifecycle, from the synchronous demands of large-scale training to the low-latency requirements of inference. The framework is designed to support complex workloads on clusters exceeding 100,000 GPUs, ensuring reliable, high-throughput, and low-latency data exchange. Empirical evaluation on the Llama4 model demonstrates substantial improvements in communication efficiency. This research contributes a robust solution for enabling the next generation of LLMs to operate at unprecedented scales.

We deployed an LLM agent with ReAct reasoning and full data access. It executed flawlessly, yet when asked "Why is completion rate 80%?", it returned metrics instead of causal explanation. The agent knew how to reason but we had not specified what to reason about. This reflects a gap: runtime reasoning frameworks (ReAct, Chain-of-Thought) have transformed LLM agents, but design-time specification--determining what domain knowledge agents need--remains under-explored. We propose 4D-ARE (4-Dimensional Attribution-Driven Agent Requirements Engineering), a preliminary methodology for specifying attribution-driven agents. The core insight: decision-makers seek attribution, not answers. Attribution concerns organize into four dimensions (Results -> Process -> Support -> Long-term), motivated by Pearl's causal hierarchy. The framework operationalizes through five layers producing artifacts that compile directly to system prompts. We demonstrate the methodology through an industrial pilot deployment in financial services. 4D-ARE addresses what agents should reason about, complementing runtime frameworks that address how. We hypothesize systematic specification amplifies the power of these foundational advances. This paper presents a methodological proposal with preliminary industrial validation; rigorous empirical evaluation is planned for future work.

Large Language Models (LLMs) are increasingly deployed as the backend for a variety of real-world applications called LLM-Integrated Applications. Multiple recent works showed that LLM-Integrated Applications are vulnerable to prompt injection attacks, in which an attacker injects malicious instruction/data into the input of those applications such that they produce results as the attacker desires. However, existing works are limited to case studies. As a result, the literature lacks a systematic understanding of prompt injection attacks and their defenses. We aim to bridge the gap in this work. In particular, we propose a general framework to formalize prompt injection attacks. Existing attacks, which are discussed in research papers and blog posts, are special cases in our framework. Our framework enables us to design a new attack by combining existing attacks. Moreover, we also propose a framework to systematize defenses against prompt injection attacks. Using our frameworks, we conduct a systematic evaluation on prompt injection attacks and their defenses with 10 LLMs and 7 tasks. We hope our frameworks can inspire future research in this field. Our code is available at https://github.com/liu00222/Open-Prompt-Injection.

With the booming demand for machine learning applications, it has been recognized that the number of knowledgeable data scientists can not scale with the growing data volumes and application needs in our digital world. In response to this demand, several automated machine learning (AutoML) frameworks have been developed to fill the gap of human expertise by automating the process of building machine learning pipelines. Each framework comes with different heuristics-based design decisions. In this study, we present a comprehensive evaluation and comparison of the performance characteristics of six popular AutoML frameworks, namely, AutoWeka, AutoSKlearn, TPOT, Recipe, ATM, and SmartML, across 100 data sets from established AutoML benchmark suites. Our experimental evaluation considers different aspects for its comparison, including the performance impact of several design decisions, including time budget, size of search space, meta-learning, and ensemble construction. The results of our study reveal various interesting insights that can significantly guide and impact the design of AutoML frameworks.

The development of modern Artificial Intelligence (AI) models, particularly diffusion-based models employed in computer vision and image generation tasks, is undergoing a paradigmatic shift in development methodologies. Traditionally dominated by a "Model Centric" approach, in which performance gains were primarily pursued through increasingly complex model architectures and hyperparameter optimization, the field is now recognizing a more nuanced "Data-Centric" approach. This emergent framework foregrounds the quality, structure, and relevance of training data as the principal driver of model performance. To operationalize this paradigm shift, we introduce the DataSeeds.AI sample dataset (the "DSD"), initially comprised of approximately 10,610 high-quality human peer-ranked photography images accompanied by extensive multi-tier annotations. The DSD is a foundational computer vision dataset designed to usher in a new standard for commercial image datasets. Representing a small fraction of DataSeed.AI's 100 million-plus image catalog, the DSD provides a scalable foundation necessary for robust commercial and multimodal AI development. Through this in-depth exploratory analysis, we document the quantitative improvements generated by the DSD on specific models against known benchmarks and make the code and the trained models used in our evaluation publicly available.

The evolution of Large Language Models (LLMs) from static instruction-followers to autonomous agents necessitates operating within complex, stateful environments to achieve precise state-transition objectives. However, this paradigm is bottlenecked by data scarcity, as existing tool-centric reverse-synthesis pipelines fail to capture the rigorous logic of real-world applications. We introduce LOGIGEN, a logic-driven framework that synthesizes verifiable training data based on three core pillars: Hard-Compiled Policy Grounding, Logic-Driven Forward Synthesis, and Deterministic State Verification. Specifically, a Triple-Agent Orchestration is employed: the Architect compiles natural-language policy into database constraints to enforce hard rules; the Set Designer initializes boundary-adjacent states to trigger critical policy conflicts; and the Explorer searches this environment to discover causal solution paths. This framework yields a dataset of 20,000 complex tasks across 8 domains, where validity is strictly guaranteed by checking exact state equivalence. Furthermore, we propose a verification-based training protocol where Supervised Fine-Tuning (SFT) on verifiable trajectories establishes compliance with hard-compiled policy, while Reinforcement Learning (RL) guided by dense state-rewards refines long-horizon goal achievement. On τ^2-Bench, LOGIGEN-32B(RL) achieves a 79.5\% success rate, substantially outperforming the base model (40.7\%). These results demonstrate that logic-driven synthesis combined with verification-based training effectively constructs the causally valid trajectories needed for next-generation agents.

Diffusion large language models (dLLMs) are emerging as a compelling alternative to dominant autoregressive models, replacing strictly sequential token generation with iterative denoising and parallel generation dynamics. However, their open-source ecosystem remains fragmented across model families and, in particular, across post-training pipelines, where reinforcement learning objectives, rollout implementations and evaluation scripts are often released as paper-specific codebases. This fragmentation slows research iteration, raises the engineering burden of reproduction, and makes fair comparison across algorithms difficult. We present DARE (dLLMs Alignment and Reinforcement Executor), an open framework for post-training and evaluating dLLMs. Built on top of verl~sheng2024hybridflow and OpenCompass~2023opencompass, DARE unifies supervised fine-tuning, parameter-efficient fine-tuning, preference optimization, and dLLM-specific reinforcement learning under a shared execution stack for both masked and block diffusion language models. Across representative model families including LLaDA, Dream, SDAR, and LLaDA2.x, DARE provides broad algorithmic coverage, reproducible benchmark evaluation, and practical acceleration. Extensive empirical results position that DARE serves as a reusable research substrate for developing, comparing, and deploying post-training methods for current and emerging dLLMs.

We present IMDD-1M, the first large-scale Industrial Multimodal Defect Dataset comprising 1,000,000 aligned image-text pairs, designed to advance multimodal learning for manufacturing and quality inspection. IMDD-1M contains high-resolution real-world defects spanning over 60 material categories and more than 400 defect types, each accompanied by expert-verified annotations and fine-grained textual descriptions detailing defect location, severity, and contextual attributes. This dataset enables a wide spectrum of applications, including classification, segmentation, retrieval, captioning, and generative modeling. Building upon IMDD-1M, we train a diffusion-based vision-language foundation model from scratch, specifically tailored for industrial scenarios. The model serves as a generalizable foundation that can be efficiently adapted to specialized domains through lightweight fine-tuning. With less than 5% of the task-specific data required by dedicated expert models, it achieves comparable performance, highlighting the potential of data-efficient foundation model adaptation for industrial inspection and generation, paving the way for scalable, domain-adaptive, and knowledge-grounded manufacturing intelligence.

Large language models (LLMs) have achieved remarkable capabilities but remain vulnerable to adversarial prompts known as jailbreaks, which can bypass safety alignment and elicit harmful outputs. Despite growing efforts in LLM safety research, existing evaluations are often fragmented, focused on isolated attack or defense techniques, and lack systematic, reproducible analysis. In this work, we introduce PandaGuard, a unified and modular framework that models LLM jailbreak safety as a multi-agent system comprising attackers, defenders, and judges. Our framework implements 19 attack methods and 12 defense mechanisms, along with multiple judgment strategies, all within a flexible plugin architecture supporting diverse LLM interfaces, multiple interaction modes, and configuration-driven experimentation that enhances reproducibility and practical deployment. Built on this framework, we develop PandaBench, a comprehensive benchmark that evaluates the interactions between these attack/defense methods across 49 LLMs and various judgment approaches, requiring over 3 billion tokens to execute. Our extensive evaluation reveals key insights into model vulnerabilities, defense cost-performance trade-offs, and judge consistency. We find that no single defense is optimal across all dimensions and that judge disagreement introduces nontrivial variance in safety assessments. We release the code, configurations, and evaluation results to support transparent and reproducible research in LLM safety.

Large Language Models (LLMs) are increasingly utilized for mental health support; however, current safety benchmarks often fail to detect the complex, longitudinal risks inherent in therapeutic dialogue. We introduce an evaluation framework that pairs AI psychotherapists with simulated patient agents equipped with dynamic cognitive-affective models and assesses therapy session simulations against a comprehensive quality of care and risk ontology. We apply this framework to a high-impact test case, Alcohol Use Disorder, evaluating six AI agents (including ChatGPT, Gemini, and Character.AI) against a clinically-validated cohort of 15 patient personas representing diverse clinical phenotypes. Our large-scale simulation (N=369 sessions) reveals critical safety gaps in the use of AI for mental health support. We identify specific iatrogenic risks, including the validation of patient delusions ("AI Psychosis") and failure to de-escalate suicide risk. Finally, we validate an interactive data visualization dashboard with diverse stakeholders, including AI engineers and red teamers, mental health professionals, and policy experts (N=9), demonstrating that this framework effectively enables stakeholders to audit the "black box" of AI psychotherapy. These findings underscore the critical safety risks of AI-provided mental health support and the necessity of simulation-based clinical red teaming before deployment.

AI systems deployed in legal workflows hallucinate at rates that aggregate metrics report at ~52%, but this average conceals where errors concentrate and in which direction they run, leaving compliance officers without an actionable signal for trustworthy deployment. We present LegalHalluLens, an auditing framework with three components: typed hallucination profiles across four legally-motivated claim categories (numeric, temporal, obligation/entitlement, factual) over CUAD (Hendrycks et al., 2021); a Risk Direction Index (RDI) that reduces omission-versus-invention bias to a single deployment-comparable scalar; and a typed debate pipeline calibrated to both magnitudes and directions. Across 510 contracts and 249,252 clause-level instances we measure a within-model gap of approximately 38-40 pp between obligation/numeric and temporal claims that aggregate reporting hides, and show that two systems with matched 52% rates can carry opposite RDIs. The debate pipeline reduces fabricated detections by 45% with per-category gains tracking the diagnosis, matching commercial APIs with a substantially smaller backbone (4B active parameters). Typed profiles and RDI surface failure modes that aggregate metrics hide; we further show these diagnostics serve as calibration inputs for multi-agent debate pipelines, where Skeptic challenges and asymmetric gates targeted at measured failure modes outperform generically-tuned debate. The framework supports direction-aware procurement, accountability, and agent design for legal AI deployed in the wild.

As the capabilities of Large Language Models (LLMs) in healthcare and medicine continue to advance, there is a growing need for competitive open-source models that can safeguard public interest. With the increasing availability of highly competitive open base models, the impact of continued pre-training is increasingly uncertain. In this work, we explore the role of instruct tuning, model merging, alignment, red teaming and advanced inference schemes, as means to improve current open models. To that end, we introduce the Aloe family, a set of open medical LLMs highly competitive within its scale range. Aloe models are trained on the current best base models (Mistral, LLaMA 3), using a new custom dataset which combines public data sources improved with synthetic Chain of Thought (CoT). Aloe models undergo an alignment phase, becoming one of the first few policy-aligned open healthcare LLM using Direct Preference Optimization, setting a new standard for ethical performance in healthcare LLMs. Model evaluation expands to include various bias and toxicity datasets, a dedicated red teaming effort, and a much-needed risk assessment for healthcare LLMs. Finally, to explore the limits of current LLMs in inference, we study several advanced prompt engineering strategies to boost performance across benchmarks, yielding state-of-the-art results for open healthcare 7B LLMs, unprecedented at this scale.

Industrial defect detection systems face critical limitations when confined to one-class anomaly detection paradigms, which assume uniform outlier distributions and struggle with data scarcity in realworld manufacturing environments. We present ExDD (Explicit Dual Distribution), a novel framework that transcends these limitations by explicitly modeling dual feature distributions. Our approach leverages parallel memory banks that capture the distinct statistical properties of both normality and anomalous patterns, addressing the fundamental flaw of uniform outlier assumptions. To overcome data scarcity, we employ latent diffusion models with domain-specific textual conditioning, generating in-distribution synthetic defects that preserve industrial context. Our neighborhood-aware ratio scoring mechanism elegantly fuses complementary distance metrics, amplifying signals in regions exhibiting both deviation from normality and similarity to known defect patterns. Experimental validation on KSDD2 demonstrates superior performance (94.2% I-AUROC, 97.7% P-AUROC), with optimal augmentation at 100 synthetic samples.

We introduce Generalized Discrete Diffusion from Snapshots (GDDS), a unified framework for discrete diffusion modeling that supports arbitrary noising processes over large discrete state spaces. Our formulation encompasses all existing discrete diffusion approaches, while allowing significantly greater flexibility in the choice of corruption dynamics. The forward noising process relies on uniformization and enables fast arbitrary corruption. For the reverse process, we derive a simple evidence lower bound (ELBO) based on snapshot latents, instead of the entire noising path, that allows efficient training of standard generative modeling architectures with clear probabilistic interpretation. Our experiments on large-vocabulary discrete generation tasks suggest that the proposed framework outperforms existing discrete diffusion methods in terms of training efficiency and generation quality, and beats autoregressive models for the first time at this scale. We provide the code along with a blog post on the project page : https://oussamazekri.fr/gdds{https://oussamazekri.fr/gdds}.

Structure-based drug design (SBDD) aims to efficiently discover high-affinity ligands within vast chemical spaces. However, current generative models struggle with objective misalignment and rigid sampling budgets. We present MolFORM, a fast multi-modal flow matching framework for discrete atom types and continuous coordinates. Crucially, to bridge the gap between generative capability and biochemical objectives, we introduce two distinct post-training strategies: (1) Direct Preference Optimization (DPO), which performs offline alignment using ranked preference pairs; and (2) an online reinforcement learning paradigm that optimizes the generative flow directly on the forward process. Both strategies effectively navigate the chemical space toward high-affinity regions. MolFORM achieves state-of-the-art results on the CrossDocked2020 benchmark (Vina Score -7.60, Diversity 0.75), demonstrating that incorporating preference alignment mechanisms-whether via offline optimization or online reinforcement-is crucial for steering generative models toward high-affinity binding regions. The source code for MolFORM is publicly available at https://github.com/daiheng-zhang/SBDD-MolFORM.

Purpose: With advancements in Large Language Models (LLMs) for healthcare, the need arises for competitive open-source models to protect the public interest. This work contributes to the field of open medical LLMs by optimizing key stages of data preprocessing and training, while showing how to improve model safety (through DPO) and efficacy (through RAG). The evaluation methodology used, which includes four different types of tests, defines a new standard for the field. The resultant models, shown to be competitive with the best private alternatives, are released with a permisive license. Methods: Building on top of strong base models like Llama 3.1 and Qwen 2.5, Aloe Beta uses a custom dataset to enhance public data with synthetic Chain of Thought examples. The models undergo alignment with Direct Preference Optimization, emphasizing ethical and policy-aligned performance in the presence of jailbreaking attacks. Evaluation includes close-ended, open-ended, safety and human assessments, to maximize the reliability of results. Results: Recommendations are made across the entire pipeline, backed by the solid performance of the Aloe Family. These models deliver competitive performance across healthcare benchmarks and medical fields, and are often preferred by healthcare professionals. On bias and toxicity, the Aloe Beta models significantly improve safety, showing resilience to unseen jailbreaking attacks. For a responsible release, a detailed risk assessment specific to healthcare is attached to the Aloe Family models. Conclusion: The Aloe Beta models, and the recipe that leads to them, are a significant contribution to the open-source medical LLM field, offering top-of-the-line performance while maintaining high ethical requirements. This work sets a new standard for developing and reporting aligned LLMs in healthcare.

As a crucial step to enhance LLMs alignment with human intentions, Instruction Fine-Tuning (IFT) has a high demand on dataset quality. However, existing IFT datasets often contain knowledge that is inconsistent with LLMs' internal knowledge learned from the pre-training phase, which can greatly affect the efficacy of IFT. To address this issue, we introduce NILE (iNternal consIstency aLignmEnt) framework, aimed at optimizing IFT datasets to unlock LLMs' capability further. NILE operates by eliciting target pre-trained LLM's internal knowledge corresponding to instruction data. The internal knowledge is leveraged to revise the answer in IFT datasets. Additionally, we propose a novel Internal Consistency Filtering (ICF) method to filter training samples, ensuring its high consistency with LLM's internal knowledge. Our experiments demonstrate that NILE-aligned IFT datasets sharply boost LLM performance across multiple LLM ability evaluation datasets, achieving up to 66.6% gain on Arena-Hard and 68.5% on Alpaca-Eval V2. Further analysis confirms that each component of the NILE}framework contributes to these substantial performance improvements, and provides compelling evidence that dataset consistency with pre-trained internal knowledge is pivotal for maximizing LLM potential.

Instruction fine-tuning (IFT) elicits instruction following capabilities and steers the behavior of large language models (LLMs) via supervised learning. However, existing models trained on open-source IFT datasets only have the ability to follow instructions from users, and often fail to follow complex role and rules specified by developers, a.k.a. system prompts. The ability to follow these roles and rules is essential for deployment, as it ensures that the model safely interacts with users within developer defined guidelines. To improve such role and rule following ability, we propose \model, an automated data generation pipeline that generates diverse roles and rules from existing IFT instructions, along with corresponding responses. This data can then be used to train models that follow complex system prompts. The models are evaluated on our newly created benchmarks for role and rule following ability, as well as standard instruction-following benchmarks and general NLP tasks. Our framework significantly improves role and rule following capability in LLMs, as evidenced by over 25% increase in pass-rate on rule adherence, i.e. following all requirements, in our experiments with the Alpaca and Ultrachat datasets. Moreover, our models achieves this increase without any regression on popular instruction following benchmarks.

Tool-augmented large language models (LLMs) are attracting widespread attention when accessing up-to-date knowledge and alleviating hallucination issues. Nowadays, advanced closed-source LLMs (e.g., ChatGPT) have demonstrated surprising tool-usage capabilities through prompting and in-context learning techniques. To empower the capabilities of open-source LLMs (e.g., LLaMA) in manipulating tools, current efforts focus on either template-driven or token-triggered tool-usage. However, the former hampers LLMs' flexibility to address diverse user's queries due to constrained tool interactions, while the latter limits the generalizability when engaging with new tools, since tool-usage learning is based on task- and tool-specific datasets. To alleviate these concerns, in this paper, we propose a decision-aware and generalizable tool-usage framework (DEER). Specifically, we first construct the tool-usage samples with multiple decision branches via an automatic generation pipeline, thereby inspiring the decision-making awareness of LLMs under diverse scenarios. Meanwhile, we propose a novel tool sampling strategy to enhance the generalizability of LLMs over unseen tools. Extensive experiments demonstrate that our proposed DEER is effective and significantly outperforms baselines across various datasets.

Recent developments show that Large Language Models (LLMs) produce state-of-the-art performance on natural language (NL) to code generation for resource-rich general-purpose languages like C++, Java, and Python. However, their practical usage for structured domain-specific languages (DSLs) such as YAML, JSON is limited due to domain-specific schema, grammar, and customizations generally unseen by LLMs during pre-training. Efforts have been made to mitigate this challenge via in-context learning through relevant examples or by fine-tuning. However, it suffers from problems, such as limited DSL samples and prompt sensitivity but enterprises maintain good documentation of the DSLs. Therefore, we propose DocCGen, a framework that can leverage such rich knowledge by breaking the NL-to-Code generation task for structured code languages into a two-step process. First, it detects the correct libraries using the library documentation that best matches the NL query. Then, it utilizes schema rules extracted from the documentation of these libraries to constrain the decoding. We evaluate our framework for two complex structured languages, Ansible YAML and Bash command, consisting of two settings: Out-of-domain (OOD) and In-domain (ID). Our extensive experiments show that DocCGen consistently improves different-sized language models across all six evaluation metrics, reducing syntactic and semantic errors in structured code. We plan to open-source the datasets and code to motivate research in constrained code generation.

Modern Electronic Design Automation (EDA) workflows, especially the RTL-to-GDSII flow, require heavily manual scripting and demonstrate a multitude of tool-specific interactions which limits scalability and efficiency. While LLMs introduces strides for automation, existing LLM solutions require expensive fine-tuning and do not contain standardized frameworks for integration and evaluation. We introduce AutoEDA, a framework for EDA automation that leverages paralleled learning through the Model Context Protocol (MCP) specific for standardized and scalable natural language experience across the entire RTL-to-GDSII flow. AutoEDA limits fine-tuning through structured prompt engineering, implements intelligent parameter extraction and task decomposition, and provides an extended CodeBLEU metric to evaluate the quality of TCL scripts. Results from experiments over five previously curated benchmarks show improvements in automation accuracy and efficiency, as well as script quality when compared to existing methods. AutoEDA is released open-sourced to support reproducibility and the EDA community. Available at: https://github.com/AndyLu666/MCP-EDA-Server

Diabetes is a chronic disease that poses a significant global health burden, and optimizing diabetes management requires multi-stakeholder collaboration. Large language models (LLMs) have shown promise in various healthcare scenarios, but their effectiveness across a diverse range of diabetes tasks remains unproven. In this study, we introduced a framework to train and validate diabetes-specific LLMs. We first developed a comprehensive data processing pipeline that includes data collection, filtering, augmentation and refinement. This approach contributes to creating a high-quality, diabetes-specific dataset, and several evaluation benchmarks entirely from scratch. Utilizing the collected training dataset, we fine-tuned a diabetes-specific LLM family that demonstrated state-of-the-art proficiency in understanding and processing various diabetes tasks compared to other LLMs. Furthermore, clinical studies showed the potential applications of our models in diabetes care, including providing personalized healthcare, assisting medical education, and streamlining clinical tasks. In conclusion, our study introduced a framework to develop and evaluate a diabetes-specific LLM family, and highlighted its potential to enhance clinical practice and provide personalized, data-driven support for diabetes support when facing different end users. The code is provided via GitHub at https://github.com/waltonfuture/Diabetica.

Recent advances in Large Language Models (LLMs) have shown that their reasoning capabilities can be significantly improved through Reinforcement Learning with Verifiable Reward (RLVR), particularly in domains like mathematics and programming, where ground-truth correctness can be automatically evaluated. However, extending this success to other reasoning-intensive domains remains challenging due to the scarcity of high-quality, verifiable datasets and the high cost of human supervision. In this work, we introduce the Loong Project: an open-source framework for scalable synthetic data generation and verification across a diverse range of reasoning-intensive domains. The framework consists of two key components: (1) LoongBench, a curated seed dataset containing 8,729 human-vetted examples across 12 domains (e.g., Advanced Mathematics, Chemistry, Logic), each paired with executable code and rich metadata; and (2) LoongEnv, a modular synthetic data generation environment that supports multiple prompting strategies to produce new question-answer-code triples. Together, these components form an agent-environment loop that enables reinforcement learning, where an LLM-based agent is rewarded for generating Chain-of-Thought (CoT) solutions that align with code-executed answers. Empirically, we benchmark LoongBench on a broad suite of both open-source and proprietary LLMs to evaluate domain coverage and reveal performance bottlenecks. In addition, we conduct a comprehensive analysis of synthetic data generated by LoongEnv, examining correctness, difficulty, and diversity. Code and documentation are available at https://github.com/camel-ai/loong.

Numerous real-world decision-making problems can be formulated and solved using Mixed-Integer Linear Programming (MILP) models. However, the transformation of these problems into MILP models heavily relies on expertise in operations research and mathematical optimization, which restricts non-experts' accessibility to MILP. To address this challenge, we propose a framework for automatically formulating MILP models from unstructured natural language descriptions of decision problems, which integrates Large Language Models (LLMs) and mathematical modeling techniques. This framework consists of three phases: i) identification of decision variables, ii) classification of objective and constraints, and iii) finally, generation of MILP models. In this study, we present a constraint classification scheme and a set of constraint templates that can guide the LLMs in synthesizing a complete MILP model. After fine-tuning LLMs, our approach can identify and synthesize logic constraints in addition to classic demand and resource constraints. The logic constraints have not been studied in existing work. To evaluate the performance of the proposed framework, we extend the NL4Opt dataset with more problem descriptions and constraint types, and with the new dataset, we compare our framework with one-step model generation methods offered by LLMs. The experimental results reveal that with respect to the accuracies of generating the correct model, objective, and constraints, our method which integrates constraint classification and templates with LLMs significantly outperforms the others. The prototype system that we developed has a great potential to capture more constraints for more complex MILPs. It opens up opportunities for developing training tools for operations research practitioners and has the potential to be a powerful tool for automatic decision problem modeling and solving in practice.

With the rapid development of large language models (LLMs), distributed training and inference frameworks like DeepSpeed have become essential for scaling model training and inference across multiple GPUs or nodes. However, the increasing complexity of these frameworks brings non-trivial software bugs, which may degrade training performance, cause unexpected failures, and result in significant resource waste. Understanding framework bugs' characteristics is fundamental for quality assurance, allowing the design of more effective debugging and repair methods. Thus, our paper conducts the first large-scale empirical analysis of 308 fixed bugs across three popular distributed training/inference frameworks: DeepSpeed, Megatron-LM, and Colossal-AI. We examine bug symptoms, root causes, bug identification and fixing efforts, and common low-effort fixing strategies. Additionally, the distributed nature of these frameworks introduces unique bug root causes, such as allocation strategy error and distributed communication error. Diagnosing and fixing complex bugs remains challenging due to factors like the disconnect between symptoms and root causes, high bug reproduction costs, and low-level or cross-component interactions. Interestingly, we observe that 48% of bug fixes require minimal code changes (<=10 LOC) and follow simple strategies such as conditional logic optimization, parameter handling enhancement, or version compatibility handling, indicating potential for automation. Based on these insights, we offer several implications for improving the reliability of both distributed training and inference frameworks and their dependent LLM projects, while also identifying opportunities to leverage LLM-based tools for automated debugging and repair.

Structure-Based Drug Design (SBDD) is a powerful strategy in computational drug discovery, utilizing three-dimensional protein structures to guide the design of molecules with improved binding affinity. However, capturing complex protein-ligand interactions across multiple scales remains challenging, as current methods often overlook the hierarchical organization and intrinsic asymmetry of these interactions. To address these limitations, we propose MSCoD, a novel Bayesian updating-based generative framework for structure-based drug design. In our MSCoD, Multi-Scale Information Bottleneck (MSIB) was developed, which enables semantic compression at multiple abstraction levels for efficient hierarchical feature extraction. Furthermore, a multi-head cooperative attention (MHCA) mechanism was developed, which employs asymmetric protein-to-ligand attention to capture diverse interaction types while addressing the dimensionality disparity between proteins and ligands. Empirical studies showed that MSCoD outperforms state-of-the-art methods on the benchmark dataset. Case studies on challenging targets such as KRAS G12D further demonstrate its applicability in real-world scenarios. The code and data underlying this article are freely available at https://github.com/xulong0826/MSCoD.

Most safety testing efforts for large language models (LLMs) today focus on evaluating foundation models. However, there is a growing need to evaluate safety at the application level, as components such as system prompts, retrieval pipelines, and guardrails introduce additional factors that significantly influence the overall safety of LLM applications. In this paper, we introduce a practical framework for evaluating application-level safety in LLM systems, validated through real-world deployment across multiple use cases within our organization. The framework consists of two parts: (1) principles for developing customized safety risk taxonomies, and (2) practices for evaluating safety risks in LLM applications. We illustrate how the proposed framework was applied in our internal pilot, providing a reference point for organizations seeking to scale their safety testing efforts. This work aims to bridge the gap between theoretical concepts in AI safety and the operational realities of safeguarding LLM applications in practice, offering actionable guidance for safe and scalable deployment.

Large language models (LLMs) are susceptible to red teaming attacks, which can induce LLMs to generate harmful content. Previous research constructs attack prompts via manual or automatic methods, which have their own limitations on construction cost and quality. To address these issues, we propose an integrated approach that combines manual and automatic methods to economically generate high-quality attack prompts. Specifically, considering the impressive capabilities of newly emerged LLMs, we propose an attack framework to instruct LLMs to mimic human-generated prompts through in-context learning. Furthermore, we propose a defense framework that fine-tunes victim LLMs through iterative interactions with the attack framework to enhance their safety against red teaming attacks. Extensive experiments on different LLMs validate the effectiveness of our proposed attack and defense frameworks. Additionally, we release a series of attack prompts datasets named SAP with varying sizes, facilitating the safety evaluation and enhancement of more LLMs. Our code and dataset is available on https://github.com/Aatrox103/SAP .

Large Language Models (LLMs) excel in complex reasoning tasks but struggle with consistent rule application, exception handling, and explainability, particularly in domains like legal analysis that require both natural language understanding and precise logical inference. This paper introduces a structured prompting framework that decomposes reasoning into three verifiable steps: entity identification, property extraction, and symbolic rule application. By integrating neural and symbolic approaches, our method leverages LLMs' interpretive flexibility while ensuring logical consistency through formal verification. The framework externalizes task definitions, enabling domain experts to refine logical structures without altering the architecture. Evaluated on the LegalBench hearsay determination task, our approach significantly outperformed baselines, with OpenAI o-family models showing substantial improvements - o1 achieving an F1 score of 0.929 and o3-mini reaching 0.867 using structured decomposition with complementary predicates, compared to their few-shot baselines of 0.714 and 0.74 respectively. This hybrid neural-symbolic system offers a promising pathway for transparent and consistent rule-based reasoning, suggesting potential for explainable AI applications in structured legal reasoning tasks.

Enterprise LLM deployment faces a critical scalability challenge: organizations must optimize models systematically to scale AI initiatives within constrained compute budgets, yet the specialized expertise required for manual optimization remains a niche and scarce skillset. This challenge is particularly evident in managing GPU utilization across heterogeneous infrastructure while enabling teams with diverse workloads and limited LLM optimization experience to deploy models efficiently. We present OptiKIT, a distributed LLM optimization framework that democratizes model compression and tuning by automating complex optimization workflows for non-expert teams. OptiKIT provides dynamic resource allocation, staged pipeline execution with automatic cleanup, and seamless enterprise integration. In production, it delivers more than 2x GPU throughput improvement while empowering application teams to achieve consistent performance improvements without deep LLM optimization expertise. We share both the platform design and key engineering insights into resource allocation algorithms, pipeline orchestration, and integration patterns that enable large-scale, production-grade democratization of model optimization. Finally, we open-source the system to enable external contributions and broader reproducibility.

In January 2026, the open-source agent framework OpenClaw and the agent-only social network Moltbook produced a large-scale dataset of autonomous AI-to-AI interaction, attracting six academic publications within fourteen days. This study conducts a multivocal literature review of that ecosystem and presents ClawdLab, an open-source platform for autonomous scientific research, as a design science response to the architectural failure modes identified. The literature documents emergent collective phenomena, security vulnerabilities spanning 131 agent skills and over 15,200 exposed control panels, and five recurring architectural patterns. ClawdLab addresses these failure modes through hard role restrictions, structured adversarial critique, PI-led governance, multi-model orchestration, and domain-specific evidence requirements encoded as protocol constraints that ground validation in computational tool outputs rather than social consensus; the architecture provides emergent Sybil resistance as a structural consequence. A three-tier taxonomy distinguishes single-agent pipelines, predetermined multi-agent workflows, and fully decentralised systems, analysing why leading AI co-scientist platforms remain confined to the first two tiers. ClawdLab's composable third-tier architecture, in which foundation models, capabilities, governance, and evidence requirements are independently modifiable, enables compounding improvement as the broader AI ecosystem advances.

There is a growing interest in applying pre-trained large language models (LLMs) to planning problems. However, methods that use LLMs directly as planners are currently impractical due to several factors, including limited correctness of plans, strong reliance on feedback from interactions with simulators or even the actual environment, and the inefficiency in utilizing human feedback. In this work, we introduce a novel alternative paradigm that constructs an explicit world (domain) model in planning domain definition language (PDDL) and then uses it to plan with sound domain-independent planners. To address the fact that LLMs may not generate a fully functional PDDL model initially, we employ LLMs as an interface between PDDL and sources of corrective feedback, such as PDDL validators and humans. For users who lack a background in PDDL, we show that LLMs can translate PDDL into natural language and effectively encode corrective feedback back to the underlying domain model. Our framework not only enjoys the correctness guarantee offered by the external planners but also reduces human involvement by allowing users to correct domain models at the beginning, rather than inspecting and correcting (through interactive prompting) every generated plan as in previous work. On two IPC domains and a Household domain that is more complicated than commonly used benchmarks such as ALFWorld, we demonstrate that GPT-4 can be leveraged to produce high-quality PDDL models for over 40 actions, and the corrected PDDL models are then used to successfully solve 48 challenging planning tasks. Resources including the source code will be released at: https://guansuns.github.io/pages/llm-dm.

While LLM-Based agents, which use external tools to solve complex problems, have made significant progress, benchmarking their ability is challenging, thereby hindering a clear understanding of their limitations. In this paper, we propose an interactive evaluation framework, named CIBench, to comprehensively assess LLMs' ability to utilize code interpreters for data science tasks. Our evaluation framework includes an evaluation dataset and two evaluation modes. The evaluation dataset is constructed using an LLM-human cooperative approach and simulates an authentic workflow by leveraging consecutive and interactive IPython sessions. The two evaluation modes assess LLMs' ability with and without human assistance. We conduct extensive experiments to analyze the ability of 24 LLMs on CIBench and provide valuable insights for future LLMs in code interpreter utilization.

The rapid proliferation of LLM agent frameworks has forced developers to choose between vendor lock-in through provider-specific SDKs and complex multi-package ecosystems that obscure control flow and hinder reproducibility. Integrating tool calling across multiple LLM providers remains a core engineering challenge due to fragmented APIs, incompatible message formats, and inconsistent streaming and tool-calling behavior, making it difficult to build portable, reliable agent systems. We introduce Orchestral, a lightweight Python framework that provides a unified, type-safe interface for building LLM agents across major providers while preserving the simplicity required for scientific computing and production deployment. Orchestral defines a single universal representation for messages, tools, and LLM usage that operates seamlessly across providers, eliminating manual format translation and reducing framework-induced complexity. Automatic tool schema generation from Python type hints removes the need for handwritten descriptors while maintaining type safety across provider boundaries. A synchronous execution model with streaming support enables deterministic behavior, straightforward debugging, and real-time interaction without introducing server dependencies. The framework's modular architecture cleanly separates provider integration, tool execution, conversation orchestration, and user-facing interfaces, enabling extensibility without architectural entanglement. Orchestral supports advanced agent capabilities found in larger frameworks, including rich tool calling, context compaction, workspace sandboxing, user approval workflows, sub-agents, memory management, and MCP integration.

AI agents powered by large language models (LLMs) are being deployed at scale, yet we lack a systematic understanding of how the choice of backbone LLM affects agent security. The non-deterministic sequential nature of AI agents complicates security modeling, while the integration of traditional software with AI components entangles novel LLM vulnerabilities with conventional security risks. Existing frameworks only partially address these challenges as they either capture specific vulnerabilities only or require modeling of complete agents. To address these limitations, we introduce threat snapshots: a framework that isolates specific states in an agent's execution flow where LLM vulnerabilities manifest, enabling the systematic identification and categorization of security risks that propagate from the LLM to the agent level. We apply this framework to construct the b^3 benchmark, a security benchmark based on 194331 unique crowdsourced adversarial attacks. We then evaluate 31 popular LLMs with it, revealing, among other insights, that enhanced reasoning capabilities improve security, while model size does not correlate with security. We release our benchmark, dataset, and evaluation code to facilitate widespread adoption by LLM providers and practitioners, offering guidance for agent developers and incentivizing model developers to prioritize backbone security improvements.

The ideal LLM content moderation system would be both structurally interpretable (so its decisions can be explained to users) and steerable (to reflect a community's values or align to safety standards). However, current systems fall short on both of these dimensions. To address this gap, we present SafetyAnalyst, a novel LLM safety moderation framework. Given a prompt, SafetyAnalyst creates a structured "harm-benefit tree," which identifies 1) the actions that could be taken if a compliant response were provided, 2) the harmful and beneficial effects of those actions (along with their likelihood, severity, and immediacy), and 3) the stakeholders that would be impacted by those effects. It then aggregates this structured representation into a harmfulness score based on a parameterized set of safety preferences, which can be transparently aligned to particular values. Using extensive harm-benefit features generated by SOTA LLMs on 19k prompts, we fine-tuned an open-weight LM to specialize in generating harm-benefit trees through symbolic knowledge distillation. On a comprehensive set of prompt safety benchmarks, we show that our system (average F1=0.75) outperforms existing LLM safety moderation systems (average F1<0.72) on prompt harmfulness classification, while offering the additional advantages of interpretability and steerability.

Since the launch of ChatGPT, a powerful AI Chatbot developed by OpenAI, large language models (LLMs) have made significant advancements in both academia and industry, bringing about a fundamental engineering paradigm shift in many areas. While LLMs are powerful, it is also crucial to best use their power where "prompt'' plays a core role. However, the booming LLMs themselves, including excellent APIs like ChatGPT, have several inherent limitations: 1) temporal lag of training data, and 2) the lack of physical capabilities to perform external actions. Recently, we have observed the trend of utilizing prompt-based tools to better utilize the power of LLMs for downstream tasks, but a lack of systematic literature and standardized terminology, partly due to the rapid evolution of this field. Therefore, in this work, we survey related prompting tools and promote the concept of the "Prompting Framework" (PF), i.e. the framework for managing, simplifying, and facilitating interaction with large language models. We define the lifecycle of the PF as a hierarchical structure, from bottom to top, namely: Data Level, Base Level, Execute Level, and Service Level. We also systematically depict the overall landscape of the emerging PF field and discuss potential future research and challenges. To continuously track the developments in this area, we maintain a repository at https://github.com/lxx0628/Prompting-Framework-Survey, which can be a useful resource sharing platform for both academic and industry in this field.

Large language models (LLMs) are increasingly applied in mental health support systems, where reliable recognition of high-risk states such as suicidal ideation and self-harm is safety-critical. However, existing evaluations primarily rely on aggregate performance metrics, which often obscure risk-specific failure modes and provide limited insight into model behavior in realistic, multi-turn interactions. We present MHDash, an open-source platform designed to support the development, evaluation, and auditing of AI systems for mental health applications. MHDash integrates data collection, structured annotation, multi-turn dialogue generation, and baseline evaluation into a unified pipeline. The platform supports annotations across multiple dimensions, including Concern Type, Risk Level, and Dialogue Intent, enabling fine-grained and risk-aware analysis. Our results reveal several key findings: (i) simple baselines and advanced LLM APIs exhibit comparable overall accuracy yet diverge significantly on high-risk cases; (ii) some LLMs maintain consistent ordinal severity ranking while failing absolute risk classification, whereas others achieve reasonable aggregate scores but suffer from high false negative rates on severe categories; and (iii) performance gaps are amplified in multi-turn dialogues, where risk signals emerge gradually. These observations demonstrate that conventional benchmarks are insufficient for safety-critical mental health settings. By releasing MHDash as an open platform, we aim to promote reproducible research, transparent evaluation, and safety-aligned development of AI systems for mental health support.

The rapid emergence of open-source, locally hosted intelligent agents marks a critical inflection point in human-computer interaction. Systems such as OpenClaw demonstrate that Large Language Model (LLM)-based agents can autonomously operate local computing environments, orchestrate workflows, and integrate external tools. However, within the current paradigm, these agents remain conventional applications running on legacy operating systems originally designed for Graphical User Interfaces (GUIs) or Command Line Interfaces (CLIs). This architectural mismatch leads to fragmented interaction models, poorly structured permission management (often described as "Shadow AI"), and severe context fragmentation. This paper proposes a new paradigm: a Personal Agent Operating System (AgentOS). In AgentOS, traditional GUI desktops are replaced by a Natural User Interface (NUI) centered on a unified natural language or voice portal. The system core becomes an Agent Kernel that interprets user intent, decomposes tasks, and coordinates multiple agents, while traditional applications evolve into modular Skills-as-Modules enabling users to compose software through natural language rules. We argue that realizing AgentOS fundamentally becomes a Knowledge Discovery and Data Mining (KDD) problem. The Agent Kernel must operate as a real-time engine for intent mining and knowledge discovery. Viewed through this lens, the operating system becomes a continuous data mining pipeline involving sequential pattern mining for workflow automation, recommender systems for skill retrieval, and dynamically evolving personal knowledge graphs. These challenges define a new research agenda for the KDD community in building the next generation of intelligent computing systems.

Recent LLM-based Text-to-SQL methods usually suffer from significant performance degradation on "huge" databases and complex user questions that require multi-step reasoning. Moreover, most existing methods neglect the crucial significance of LLMs utilizing external tools and model collaboration. To address these challenges, we introduce MAC-SQL, a novel LLM-based multi-agent collaborative framework. Our framework comprises a core decomposer agent for Text-to-SQL generation with few-shot chain-of-thought reasoning, accompanied by two auxiliary agents that utilize external tools or models to acquire smaller sub-databases and refine erroneous SQL queries. The decomposer agent collaborates with auxiliary agents, which are activated as needed and can be expanded to accommodate new features or tools for effective Text-to-SQL parsing. In our framework, We initially leverage GPT-4 as the strong backbone LLM for all agent tasks to determine the upper bound of our framework. We then fine-tune an open-sourced instruction-followed model, SQL-Llama, by leveraging Code Llama 7B, to accomplish all tasks as GPT-4 does. Experiments show that SQL-Llama achieves a comparable execution accuracy of 43.94, compared to the baseline accuracy of 46.35 for vanilla GPT-4. At the time of writing, MAC-SQL+GPT-4 achieves an execution accuracy of 59.59 when evaluated on the BIRD benchmark, establishing a new state-of-the-art (SOTA) on its holdout test set (https://github.com/wbbeyourself/MAC-SQL).

Large language models have demonstrated remarkable reasoning capabilities across diverse natural language tasks. However, comparable breakthroughs in scientific discovery are more limited, because understanding complex physical phenomena demands multifaceted representations far beyond language alone. A compelling example is the design of functional materials such as MOFs-critical for a range of impactful applications like carbon capture and hydrogen storage. Navigating their vast and intricate design space in language-based representations interpretable by LLMs is challenging due to the numerous possible three-dimensional atomic arrangements and strict reticular rules of coordination geometry and topology. Despite promising early results in LLM-assisted discovery for simpler materials systems, MOF design remains heavily reliant on tacit human expertise rarely codified in textual information alone. To overcome this barrier, we introduce L2M3OF, the first multimodal LLM for MOFs. L2M3OF integrates crystal representation learning with language understanding to process structural, textual, and knowledge modalities jointly. L2M3OF employs a pre-trained crystal encoder with a lightweight projection layer to compress structural information into a token space, enabling efficient alignment with language instructions. To facilitate training and evaluation, we curate a structure-property-knowledge database of crystalline materials and benchmark L2M3OF against state-of-the-art closed-source LLMs such as GPT-5, Gemini-2.5-Pro and DeepSeek-R1. Experiments show that L2M3OF outperforms leading text-based closed-source LLMs in property prediction and knowledge generation tasks, despite using far fewer parameters. These results highlight the importance of multimodal approaches for porous material understanding and establish L2M3OF as a foundation for next-generation AI systems in materials discovery.

Automated analysis for engineering structures offers considerable potential for boosting efficiency by minimizing repetitive tasks. Although AI-driven methods are increasingly common, no systematic framework yet leverages Large Language Models (LLMs) for automatic structural analysis. To address this gap, we propose a novel framework that integrates LLMs with structural analysis software. LLMs serve as the core engine: they parse structural descriptions from text and translate them into executable Python scripts. Moreover, the framework integrates the generative capabilities of LLMs with code-based finite element (FE) tools like OpenSeesPy. It employs domain-specific prompt design and in-context learning strategies to enhance the LLM's problem-solving capabilities and generative stability, enabling fully automated structural analysis from descriptive text to model outputs. In our experiments, we introduce a well-curated small-scale benchmark dataset of 20 structural analysis word problems (SAWPs) with ground-truth solutions and evaluate the performance of different LLMs within our framework in solving these SAWPs. The role of system instructions, crafted by structural engineers, is also investigated to understand their impact on LLM-driven structural analysis. Additionally, the generative stability of our framework is examined. Through multiple validation experiments on the benchmark, our results demonstrate that the proposed framework can substantially increase the level of automation in solving SAWPs compared to traditional methods. Quantitatively, the framework, built on GPT-4o, achieved 100% accuracy, surpassing GPT-4 (85%), Gemini 1.5 Pro (80%), and Llama-3.3 (30%) on the test examples. Furthermore, integrating domain-specific instructions enhanced performance by 30% on problems with asymmetrical structural configurations.

Innovative Electronic Design Automation (EDA) solutions are important to meet the design requirements for increasingly complex electronic devices. Verilog, a hardware description language, is widely used for the design and verification of digital circuits and is synthesized using specific EDA tools. However, writing code is a repetitive and time-intensive task. This paper proposes, primarily, a novel deep learning framework for training a Verilog autocompletion model and, secondarily, a Verilog dataset of files and snippets obtained from open-source repositories. The framework involves integrating models pretrained on general programming language data and finetuning them on a dataset curated to be similar to a target downstream task. This is validated by comparing different pretrained models trained on different subsets of the proposed Verilog dataset using multiple evaluation metrics. These experiments demonstrate that the proposed framework achieves better BLEU, ROUGE-L, and chrF scores by 9.5%, 6.7%, and 6.9%, respectively, compared to a model trained from scratch. Code and data are made available at: https://github.com/99EnriqueD/verilog_autocompletion .

With the burgeoning development in the realm of large language models (LLMs), the demand for efficient incremental training tailored to specific industries and domains continues to increase. Currently, the predominantly employed frameworks lack modular design, it often takes a lot of coding work to kickstart the training of LLM. To address this, we present "LMTuner", a highly usable, integrable, and scalable system for training LLMs expeditiously and with minimal user-input. LMTuner comprises three main modules - the Interaction, Training, and Inference Modules. We advocate that LMTuner's usability and integrality alleviate the complexities in training large language models. Remarkably, even a novice user could commence training large language models within five minutes. Furthermore, it integrates DeepSpeed frameworks and supports Efficient Fine-Tuning methodologies like Low Rank Adaptation (LoRA), Quantized LoRA (QLoRA), etc., enabling the training of language models scaling from 300M to a whopping 130B parameters using a single server. The LMTuner's homepage (https://wengsyx.github.io/LMTuner/)and screencast video (https://youtu.be/nsXmWOmN3rE) are now publicly available.

Large Language Model (LLM)-based agents are increasingly deployed in real-world applications such as "digital assistants, autonomous customer service, and decision-support systems", where their ability to "interact in multi-turn, tool-augmented environments" makes them indispensable. However, ensuring the safety of these agents remains a significant challenge due to the diverse and complex risks arising from dynamic user interactions, external tool usage, and the potential for unintended harmful behaviors. To address this critical issue, we propose AutoSafe, the first framework that systematically enhances agent safety through fully automated synthetic data generation. Concretely, 1) we introduce an open and extensible threat model, OTS, which formalizes how unsafe behaviors emerge from the interplay of user instructions, interaction contexts, and agent actions. This enables precise modeling of safety risks across diverse scenarios. 2) we develop a fully automated data generation pipeline that simulates unsafe user behaviors, applies self-reflective reasoning to generate safe responses, and constructs a large-scale, diverse, and high-quality safety training dataset-eliminating the need for hazardous real-world data collection. To evaluate the effectiveness of our framework, we design comprehensive experiments on both synthetic and real-world safety benchmarks. Results demonstrate that AutoSafe boosts safety scores by 45% on average and achieves a 28.91% improvement on real-world tasks, validating the generalization ability of our learned safety strategies. These results highlight the practical advancement and scalability of AutoSafe in building safer LLM-based agents for real-world deployment. We have released the project page at https://auto-safe.github.io/.

Limited large-scale evaluations exist for facilitation strategies of online discussions due to significant costs associated with human involvement. An effective solution is synthetic discussion simulations using Large Language Models (LLMs) to create initial pilot experiments. We propose a simple, generalizable, LLM-driven methodology to prototype the development of LLM facilitators, and produce high-quality synthetic data without human involvement. We use our methodology to test whether current facilitation strategies can improve the performance of LLM facilitators. We find that, while LLM facilitators significantly improve synthetic discussions, there is no evidence that the application of more elaborate facilitation strategies proposed in modern Social Science research lead to further improvements in discussion quality, compared to more basic approaches. Additionally, we find that small LLMs (such as Mistral Nemo 12B) can perform comparably to larger models (such as LLaMa 70B), and that special instructions must be used for instruction-tuned models to induce toxicity in synthetic discussions. We confirm that each component of our methodology contributes substantially to high quality data via an ablation study. We release an open-source framework, "SynDisco" (pip install syndisco), which implements our methodology. We also release the "Virtual Moderation Dataset" (https://paperswithcode.com/dataset/vmd), a large, publicly available dataset containing LLM-generated and LLM-annotated discussions using multiple open-source LLMs.

Recent advancements in Large Language Models (LLMs) and the introduction of the Model Context Protocol (MCP) have significantly expanded LLM agents' capability to interact dynamically with external tools and APIs. However, existing tool selection frameworks do not integrate MCP servers, instead relying heavily on error-prone manual updates to monolithic local tool repositories, leading to duplication, inconsistencies, and inefficiencies. Additionally, current approaches abstract tool selection before the LLM agent is invoked, limiting its autonomy and hindering dynamic re-querying capabilities during multi-turn interactions. To address these issues, we introduce ScaleMCP, a novel tool selection approach that dynamically equips LLM agents with a MCP tool retriever, giving agents the autonomy to add tools into their memory, as well as an auto-synchronizing tool storage system pipeline through CRUD (create, read, update, delete) operations with MCP servers as the single source of truth. We also propose a novel embedding strategy, Tool Document Weighted Average (TDWA), designed to selectively emphasize critical components of tool documents (e.g. tool name or synthetic questions) during the embedding process. Comprehensive evaluations conducted on a created dataset of 5,000 financial metric MCP servers, across 10 LLM models, 5 embedding models, and 5 retriever types, demonstrate substantial improvements in tool retrieval and agent invocation performance, emphasizing ScaleMCP's effectiveness in scalable, dynamic tool selection and invocation.

Static Application Security Testing (SAST) tools are essential for identifying software vulnerabilities, but they often produce a high volume of false positives (FPs), imposing a substantial manual triage burden on developers. Recent advances in Large Language Model (LLM) agents offer a promising direction by enabling iterative reasoning, tool use, and environment interaction to refine SAST alerts. However, the comparative effectiveness of different LLM-based agent architectures for FP filtering remains poorly understood. In this paper, we present a comparative study of three state-of-the-art LLM-based agent frameworks, i.e., Aider, OpenHands, and SWE-agent, for vulnerability FP filtering. We evaluate these frameworks using the vulnerabilities from the OWASP Benchmark and real-world open-source Java projects. The experimental results show that LLM-based agents can remove the majority of SAST noise, reducing an initial FP detection rate of over 92% on the OWASP Benchmark to as low as 6.3% in the best configuration. On real-world dataset, the best configuration of LLM-based agents can achieve an FP identification rate of up to 93.3% involving CodeQL alerts. However, the benefits of agents are strongly backbone- and CWE-dependent: agentic frameworks significantly outperform vanilla prompting for stronger models such as Claude Sonnet 4 and GPT-5, but yield limited or inconsistent gains for weaker backbones. Moreover, aggressive FP reduction can come at the cost of suppressing true vulnerabilities, highlighting important trade-offs. Finally, we observe large disparities in computational cost across agent frameworks. Overall, our study demonstrates that LLM-based agents are a powerful but non-uniform solution for SAST FP filtering, and that their practical deployment requires careful consideration of agent design, backbone model choice, vulnerability category, and operational cost.

Access to real-world medical data is often restricted due to privacy regulations, posing a significant barrier to the advancement of healthcare research. Synthetic data offers a promising alternative; however, generating realistic, clinically valid, and privacy-conscious records remains a major challenge. Recent advancements in Large Language Models (LLMs) offer new opportunities for structured data generation; however, existing approaches frequently lack systematic prompting strategies and comprehensive, multi-dimensional evaluation frameworks. In this paper, we present SynLLM, a modular framework for generating high-quality synthetic medical tabular data using 20 state-of-the-art open-source LLMs, including LLaMA, Mistral, and GPT variants, guided by structured prompts. We propose four distinct prompt types, ranging from example-driven to rule-based constraints, that encode schema, metadata, and domain knowledge to control generation without model fine-tuning. Our framework features a comprehensive evaluation pipeline that rigorously assesses generated data across statistical fidelity, clinical consistency, and privacy preservation. We evaluate SynLLM across three public medical datasets, including Diabetes, Cirrhosis, and Stroke, using 20 open-source LLMs. Our results show that prompt engineering significantly impacts data quality and privacy risk, with rule-based prompts achieving the best privacy-quality balance. SynLLM establishes that, when guided by well-designed prompts and evaluated with robust, multi-metric criteria, LLMs can generate synthetic medical data that is both clinically plausible and privacy-aware, paving the way for safer and more effective data sharing in healthcare research.

In recent years, Large Language Models (LLM) such as ChatGPT, CoPilot, and Gemini have been widely adopted in different areas. As the use of LLMs continues to grow, many efforts have focused on reducing the massive training overheads of these models. But it is the environmental impact of handling user requests to LLMs that is increasingly becoming a concern. Recent studies estimate that the costs of operating LLMs in their inference phase can exceed training costs by 25x per year. As LLMs are queried incessantly, the cumulative carbon footprint for the operational phase has been shown to far exceed the footprint during the training phase. Further, estimates indicate that 500 ml of fresh water is expended for every 20-50 requests to LLMs during inference. To address these important sustainability issues with LLMs, we propose a novel framework called SLIT to co-optimize LLM quality of service (time-to-first token), carbon emissions, water usage, and energy costs. The framework utilizes a machine learning (ML) based metaheuristic to enhance the sustainability of LLM hosting across geo-distributed cloud datacenters. Such a framework will become increasingly vital as LLMs proliferate.

Recent advancements have underscored the potential of large language model (LLM)-based agents in financial decision-making. Despite this progress, the field currently encounters two main challenges: (1) the lack of a comprehensive LLM agent framework adaptable to a variety of financial tasks, and (2) the absence of standardized benchmarks and consistent datasets for assessing agent performance. To tackle these issues, we introduce InvestorBench, the first benchmark specifically designed for evaluating LLM-based agents in diverse financial decision-making contexts. InvestorBench enhances the versatility of LLM-enabled agents by providing a comprehensive suite of tasks applicable to different financial products, including single equities like stocks, cryptocurrencies and exchange-traded funds (ETFs). Additionally, we assess the reasoning and decision-making capabilities of our agent framework using thirteen different LLMs as backbone models, across various market environments and tasks. Furthermore, we have curated a diverse collection of open-source, multi-modal datasets and developed a comprehensive suite of environments for financial decision-making. This establishes a highly accessible platform for evaluating financial agents' performance across various scenarios.

Recent advances in large language models have demonstrated their potential for automated generation of hardware description language (HDL) code from high-level prompts. Researchers have utilized fine-tuning to enhance the ability of these large language models (LLMs) in the field of Chip Design. However, the lack of Verilog data hinders further improvement in the quality of Verilog generation by LLMs. Additionally, the absence of a Verilog and Electronic Design Automation (EDA) script data augmentation framework significantly increases the time required to prepare the training dataset for LLM trainers. This paper proposes an automated design-data augmentation framework, which generates high-volume and high-quality natural language aligned with Verilog and EDA scripts. For Verilog generation, it translates Verilog files to an abstract syntax tree and then maps nodes to natural language with a predefined template. For Verilog repair, it uses predefined rules to generate the wrong verilog file and then pairs EDA Tool feedback with the right and wrong verilog file. For EDA Script generation, it uses existing LLM(GPT-3.5) to obtain the description of the Script. To evaluate the effectiveness of our data augmentation method, we finetune Llama2-13B and Llama2-7B models using the dataset generated by our augmentation framework. The results demonstrate a significant improvement in the Verilog generation tasks with LLMs. Moreover, the accuracy of Verilog generation surpasses that of the current state-of-the-art open-source Verilog generation model, increasing from 58.8% to 70.6% with the same benchmark. Our 13B model (ChipGPT-FT) has a pass rate improvement compared with GPT-3.5 in Verilog generation and outperforms in EDA script (i.e., SiliconCompiler) generation with only 200 EDA script data.

Backdoor attacks pose a serious threat to the secure deployment of large language models (LLMs), enabling adversaries to implant hidden behaviors triggered by specific inputs. However, existing methods often rely on manually crafted triggers and static data pipelines, which are rigid, labor-intensive, and inadequate for systematically evaluating modern defense robustness. As AI agents become increasingly capable, there is a growing need for more rigorous, diverse, and scalable red-teaming frameworks that can realistically simulate backdoor threats and assess model resilience under adversarial conditions. In this work, we introduce AutoBackdoor, a general framework for automating backdoor injection, encompassing trigger generation, poisoned data construction, and model fine-tuning via an autonomous agent-driven pipeline. Unlike prior approaches, AutoBackdoor uses a powerful language model agent to generate semantically coherent, context-aware trigger phrases, enabling scalable poisoning across arbitrary topics with minimal human effort. We evaluate AutoBackdoor under three realistic threat scenarios, including Bias Recommendation, Hallucination Injection, and Peer Review Manipulation, to simulate a broad range of attacks. Experiments on both open-source and commercial models, including LLaMA-3, Mistral, Qwen, and GPT-4o, demonstrate that our method achieves over 90\% attack success with only a small number of poisoned samples. More importantly, we find that existing defenses often fail to mitigate these attacks, underscoring the need for more rigorous and adaptive evaluation techniques against agent-driven threats as explored in this work. All code, datasets, and experimental configurations will be merged into our primary repository at https://github.com/bboylyg/BackdoorLLM.

Structure-Based Drug Design (SBDD) is crucial for identifying bioactive molecules. Recent deep generative models are faced with challenges in geometric structure modeling. A major bottleneck lies in the twisted probability path of multi-modalities -- continuous 3D positions and discrete 2D topologies -- which jointly determine molecular geometries. By establishing the fact that noise schedules decide the Variational Lower Bound (VLB) for the twisted probability path, we propose VLB-Optimal Scheduling (VOS) strategy in this under-explored area, which optimizes VLB as a path integral for SBDD. Our model effectively enhances molecular geometries and interaction modeling, achieving state-of-the-art PoseBusters passing rate of 95.9% on CrossDock, more than 10% improvement upon strong baselines, while maintaining high affinities and robust intramolecular validity evaluated on held-out test set. Code is available at https://github.com/AlgoMole/MolCRAFT.

LLMs show promise in transforming software development, with a growing interest in integrating them into more intelligent apps. Frameworks like LangChain aid LLM-integrated app development, offering code execution utility/APIs for custom actions. However, these capabilities theoretically introduce Remote Code Execution (RCE) vulnerabilities, enabling remote code execution through prompt injections. No prior research systematically investigates these frameworks' RCE vulnerabilities or their impact on applications and exploitation consequences. Therefore, there is a huge research gap in this field. In this study, we propose LLMSmith to detect, validate and exploit the RCE vulnerabilities in LLM-integrated frameworks and apps. To achieve this goal, we develop two novel techniques, including 1) a lightweight static analysis to examine LLM integration mechanisms, and construct call chains to identify RCE vulnerabilities in frameworks; 2) a systematical prompt-based exploitation method to verify and exploit the found vulnerabilities in LLM-integrated apps. This technique involves various strategies to control LLM outputs, trigger RCE vulnerabilities and launch subsequent attacks. Our research has uncovered a total of 20 vulnerabilities in 11 LLM-integrated frameworks, comprising 19 RCE vulnerabilities and 1 arbitrary file read/write vulnerability. Of these, 17 have been confirmed by the framework developers, with 11 vulnerabilities being assigned CVE IDs. For the 51 apps potentially affected by RCE, we successfully executed attacks on 17 apps, 16 of which are vulnerable to RCE and 1 to SQL injection. Furthermore, we conduct a comprehensive analysis of these vulnerabilities and construct practical attacks to demonstrate the hazards in reality. Last, we propose several mitigation measures for both framework and app developers to counteract such attacks.

Diffusion Large Language Models (dLLMs) have emerged as a promising alternative to autoregressive (AR) LLMs for text generation, with the potential to decode multiple tokens in a single iteration. However, none of the existing open-source dLLMs have achieved superior inference speed over AR LLMs of similar size. This paper breaks this barrier based on a simple and effective strategy named discrete diffusion forcing (D2F). D2F equips dLLMs with two key capabilities: (1) block-wise autoregressive generation to enable KV cache utilization; (2) prediction of following tokens without requiring completion of prior blocks for inter-block parallel decoding. In this way, the vanilla dLLMs are refurbished into an AR-diffusion hybrid paradigm for efficient inference. D2F can be implemented with an asymmetric distillation process based on pre-trained dLLMs. We further propose a pipelined parallel decoding algorithm, which enables a trade-off between efficiency and efficacy. Empirically, D2F dLLMs achieve more than 2.5times inference speed than LLaMA3 and Qwen2.5 on GSM8K. Compared to vanilla dLLMs like LLaDA and Dream, the acceleration can be more than 50times while maintaining comparable output quality. The code is available at https://github.com/zhijie-group/Discrete-Diffusion-Forcing.

Rapid evolution of Large Language Models (LLMs) has achieved major advances in reasoning, planning, and function-calling capabilities. Multi-agentic collaborative frameworks using such LLMs place them at the center of solving software development-related tasks such as code generation. However, direct use of LLM generated code in production software development systems is problematic. The code could be unstable or erroneous and contain vulnerabilities such as data poisoning, malicious attacks, and hallucinations that could lead to widespread system malfunctions. This prohibits the adoption of LLM generated code in production AI systems where human code reviews and traditional secure testing tools are impractical or untrustworthy. In this paper, we discuss safety and reliability problems with the execution of LLM generated code and propose a Secure Transpiler and Executor of LLM-Generated Program (STELP), capable of executing LLM-generated code in a controlled and safe manner. STELP secures autonomous production AI systems involving code generation, filling the critical void left by the impracticality or limitations of traditional secure testing methodologies and human oversight. This includes applications such as headless code generation-execution and LLMs that produce executable code snippets as an action plan to be executed in real time. We contribute a human-validated dataset of insecure code snippets and benchmark our approach on publicly available datasets for correctness, safety, and latency. Our results demonstrate that our approach outperforms an existing method by a significant margin, particularly in its ability to safely execute risky code snippets. Warning: This paper contains malicious code snippets that should be run with caution.

Graphical user interface (GUI) agents can substantially improve productivity by automating frequently executed long-latency tasks on mobile devices. However, existing evaluation benchmarks are still constrained to limited applications, simple tasks, and coarse-grained metrics. To address this, we introduce AndroidLens, a challenging evaluation framework for mobile GUI agents, comprising 571 long-latency tasks in both Chinese and English environments, each requiring an average of more than 26 steps to complete. The framework features: (1) tasks derived from real-world user scenarios across 38 domains, covering complex types such as multi-constraint, multi-goal, and domain-specific tasks; (2) static evaluation that preserves real-world anomalies and allows multiple valid paths to reduce bias; and (3) dynamic evaluation that employs a milestone-based scheme for fine-grained progress measurement via Average Task Progress (ATP). Our evaluation indicates that even the best models reach only a 12.7% task success rate and 50.47% ATP. We also underscore key challenges in real-world environments, including environmental anomalies, adaptive exploration, and long-term memory retention.

Current AI agent frameworks commit early to a single interaction protocol, a fixed tool integration strategy, and static user models, limiting their deployment across diverse interaction paradigms. To address these constraints, we introduce STEM Agent (Self-adapting, Tool-enabled, Extensible, Multi-agent), a modular architecture inspired by biological pluripotency in which an undifferentiated agent core differentiates into specialized protocol handlers, tool bindings, and memory subsystems that compose into a fully functioning AI system. The framework unifies five interoperability protocols (A2A, AG-UI, A2UI, UCP, and AP2) behind a single gateway, introduces a Caller Profiler that continuously learns user preferences across more than twenty behavioral dimensions, externalizes all domain capabilities through the Model Context Protocol (MCP), and implements a biologically inspired skills acquisition system in which recurring interaction patterns crystallize into reusable agent skills through a maturation lifecycle analogous to cell differentiation. Complementing these capabilities, the memory system incorporates consolidation mechanisms, including episodic pruning, semantic deduplication, and pattern extraction, designed for sub-linear growth under sustained interaction. A comprehensive 413-test suite validates protocol handler behavior and component integration across all five architectural layers, completing in under three seconds.

The emergent phenomena of large foundation models have revolutionized natural language processing. However, evaluating these models presents significant challenges due to their size, capabilities, and deployment across diverse applications. Existing literature often focuses on individual aspects, such as benchmark performance or specific tasks, but fails to provide a cohesive process that integrates the nuances of diverse use cases with broader ethical and operational considerations. This work focuses on three key aspects: (1) Formalizing the Evaluation Process by providing a structured framework tailored to specific use-case contexts, (2) Offering Actionable Tools and Frameworks such as checklists and templates to ensure thorough, reproducible, and practical evaluations, and (3) Surveying Recent Work with a targeted review of advancements in LLM evaluation, emphasizing real-world applications.

Large language models (LLMs) are leading significant progress in code generation. Beyond one-pass code generation, recent works further integrate unit tests and program verifiers into LLMs to iteratively refine the generated programs. However, these works consider the generated programs as an indivisible entity, which falls short for LLMs in debugging the programs, especially when the programs contain complex logic flows and data operations. In contrast, when human developers debug programs, they typically set breakpoints and selectively examine runtime execution information. The execution flow and the intermediate variables play a crucial role in the debugging process, yet they are underutilized in the existing literature on code generation. In this study, we introduce Large Language Model Debugger (LDB), a novel debugging framework that enables LLMs to refine their generated programs with the runtime execution information. Specifically, LDB segments the programs into basic blocks and tracks the values of intermediate variables after each block throughout the runtime execution. This allows LLMs to concentrate on simpler code units within the overall execution flow, verify their correctness against the task description block by block, and efficiently pinpoint any potential errors. Experiments demonstrate that LDB consistently enhances the baseline performance by up to 9.8% across the HumanEval, MBPP, and TransCoder benchmarks, archiving new state-of-the-art performance in code debugging for various LLM selections.

Automating software vulnerability detection (SVD) remains a critical challenge in an era of increasingly complex and interdependent software systems. Despite significant advances in Large Language Models (LLMs) for code analysis, prevailing evaluation methodologies often lack the context-aware robustness necessary to capture real-world intricacies and cross-component interactions. To address these limitations, we present VulnSage, a comprehensive evaluation framework and a dataset curated from diverse, large-scale open-source system software projects developed in C/C++. Unlike prior datasets, it leverages a heuristic noise pre-filtering approach combined with LLM-based reasoning to ensure a representative and minimally noisy spectrum of vulnerabilities. The framework supports multi-granular analysis across function, file, and inter-function levels and employs four diverse zero-shot prompt strategies: Baseline, Chain-of-Thought, Think, and Think & Verify. Through this evaluation, we uncover that structured reasoning prompts substantially improve LLM performance, with Think & Verify reducing ambiguous responses from 20.3% to 9.1% while increasing accuracy. We further demonstrate that code-specialized models consistently outperform general-purpose alternatives, with performance varying significantly across vulnerability types, revealing that no single approach universally excels across all security contexts. Link to dataset and codes: https://github.com/Erroristotle/VulnSage.git

This report introduces xGen-MM (also known as BLIP-3), a framework for developing Large Multimodal Models (LMMs). The framework comprises meticulously curated datasets, a training recipe, model architectures, and a resulting suite of LMMs. xGen-MM, short for xGen-MultiModal, expands the Salesforce xGen initiative on foundation AI models. Our models undergo rigorous evaluation across a range of tasks, including both single and multi-image benchmarks. Our pre-trained base model exhibits strong in-context learning capabilities and the instruction-tuned model demonstrates competitive performance among open-source LMMs with similar model sizes. In addition, we introduce a safety-tuned model with DPO, aiming to mitigate harmful behaviors such as hallucinations and improve safety. We open-source our models, curated large-scale datasets, and our fine-tuning codebase to facilitate further advancements in LMM research. Associated resources will be available on our project page above.

Recent advances in AI agents capable of solving complex, everyday tasks, from scheduling to customer service, have enabled deployment in real-world settings, but their possibilities for unsafe behavior demands rigorous evaluation. While prior benchmarks have attempted to assess agent safety, most fall short by relying on simulated environments, narrow task domains, or unrealistic tool abstractions. We introduce OpenAgentSafety, a comprehensive and modular framework for evaluating agent behavior across eight critical risk categories. Unlike prior work, our framework evaluates agents that interact with real tools, including web browsers, code execution environments, file systems, bash shells, and messaging platforms; and supports over 350 multi-turn, multi-user tasks spanning both benign and adversarial user intents. OpenAgentSafety is designed for extensibility, allowing researchers to add tools, tasks, websites, and adversarial strategies with minimal effort. It combines rule-based analysis with LLM-as-judge assessments to detect both overt and subtle unsafe behaviors. Empirical analysis of five prominent LLMs in agentic scenarios reveals unsafe behavior in 51.2% of safety-vulnerable tasks with Claude-Sonnet-3.7, to 72.7% with o3-mini, highlighting critical safety vulnerabilities and the need for stronger safeguards before real-world deployment.

We present Deep Researcher Agent, an open-source framework that enables large language model (LLM) agents to autonomously conduct deep learning experiments around the clock. Unlike existing AI research assistants that focus on paper writing or code generation, our system addresses the full experiment lifecycle: hypothesis formation, code implementation, training execution, result analysis, and iterative refinement. The framework introduces three key innovations: (1) Zero-Cost Monitoring -- a monitoring paradigm that incurs zero LLM API costs during model training by relying solely on process-level checks and log file reads; (2) Two-Tier Constant-Size Memory -- a memory architecture capped at sim5K characters regardless of runtime duration, preventing the unbounded context growth that plagues long-running agents; and (3) Minimal-Toolset Leader-Worker Architecture -- a multi-agent design where each worker agent is equipped with only 3--5 tools, reducing per-call token overhead by up to 73\%. In sustained deployments spanning 30+ days, the framework autonomously completed 500+ experiment cycles across four concurrent research projects, achieving a 52\% improvement over baseline metrics in one project through 200+ automated experiments -- all at an average LLM cost of \$0.08 per 24-hour cycle. Code is available at https://github.com/Xiangyue-Zhang/auto-deep-researcher-24x7.

Multi-agent LLM frameworks are widely used to accelerate the development of agent systems powered by large language models (LLMs). These frameworks impose distinct architectural structures that govern how agents interact, store information, and coordinate tasks. However, their impact on system performance remains poorly understood. This gap is critical, as architectural choices alone can induce order-of-magnitude differences in latency and throughput, as well as substantial variation in accuracy and scalability. Addressing this challenge requires (i) jointly evaluating multiple capabilities, such as orchestration overhead, memory behavior, planning, specialization, and coordination, and (ii) conducting these evaluations under controlled, framework-level conditions to isolate architectural effects. Existing benchmarks focus on individual capabilities and lack standardized framework-level evaluation. We address these limitations by (i) introducing an architectural taxonomy for systematically comparing multi-agent LLM frameworks along fundamental dimensions, and (ii) developing MAFBench, a unified evaluation suite that integrates existing benchmarks under a standardized execution pipeline. Using MAFBench, we conduct a controlled empirical study across several widely used frameworks. Our results show that framework-level design choices alone can increase latency by over 100x, reduce planning accuracy by up to 30%, and lower coordination success from above 90% to below 30%. Finally, we translate our findings into concrete architectural design principles and framework selection guidance, and outline promising future research directions.

LLM-based agents have recently emerged as promising tools for solving challenging problems without the need for task-specific finetuned models that can be expensive to procure. Currently, the design and implementation of such agents is ad hoc, as the wide variety of tasks that LLM-based agents may be applied to naturally means there can be no one-size-fits-all approach to agent design. In this work we aim to alleviate the difficulty of designing and implementing new agents by proposing a minimalistic, high-level generation framework that simplifies the process of building agents. The framework we introduce allows the user to specify desired agent behaviors in Linear Temporal Logic (LTL). The declarative LTL specification is then used to construct a constrained decoder that guarantees the LLM will produce an output exhibiting the desired behavior. By designing our framework in this way, we obtain several benefits, including the ability to enforce complex agent behavior, the ability to formally validate prompt examples, and the ability to seamlessly incorporate content-focused logical constraints into generation. In particular, our declarative approach, in which the desired behavior is simply described without concern for how it should be implemented or enforced, enables rapid design, implementation and experimentation with different LLM-based agents. We demonstrate how the proposed framework can be used to implement recent LLM-based agents, and show how the guardrails our approach provides can lead to improvements in agent performance. In addition, we release our code for general use.

Multimodal large language models (MLLMs) have shown promising capabilities but struggle under distribution shifts, where evaluation data differ from instruction tuning distributions. Although previous works have provided empirical evaluations, we argue that establishing a formal framework that can characterize and quantify the risk of MLLMs is necessary to ensure the safe and reliable application of MLLMs in the real world. By taking an information-theoretic perspective, we propose the first theoretical framework that enables the quantification of the maximum risk of MLLMs under distribution shifts. Central to our framework is the introduction of Effective Mutual Information (EMI), a principled metric that quantifies the relevance between input queries and model responses. We derive an upper bound for the EMI difference between in-distribution (ID) and out-of-distribution (OOD) data, connecting it to visual and textual distributional discrepancies. Extensive experiments on real benchmark datasets, spanning 61 shift scenarios empirically validate our theoretical insights.

The rapidly growing demand for high-quality data in Large Language Models (LLMs) has intensified the need for scalable, reliable, and semantically rich data preparation pipelines. However, current practices remain dominated by ad-hoc scripts and loosely specified workflows, which lack principled abstractions, hinder reproducibility, and offer limited support for model-in-the-loop data generation. To address these challenges, we present DataFlow, a unified and extensible LLM-driven data preparation framework. DataFlow is designed with system-level abstractions that enable modular, reusable, and composable data transformations, and provides a PyTorch-style pipeline construction API for building debuggable and optimizable dataflows. The framework consists of nearly 200 reusable operators and six domain-general pipelines spanning text, mathematical reasoning, code, Text-to-SQL, agentic RAG, and large-scale knowledge extraction. To further improve usability, we introduce DataFlow-Agent, which automatically translates natural-language specifications into executable pipelines via operator synthesis, pipeline planning, and iterative verification. Across six representative use cases, DataFlow consistently improves downstream LLM performance. Our math, code, and text pipelines outperform curated human datasets and specialized synthetic baselines, achieving up to +3\% execution accuracy in Text-to-SQL over SynSQL, +7\% average improvements on code benchmarks, and 1--3 point gains on MATH, GSM8K, and AIME. Moreover, a unified 10K-sample dataset produced by DataFlow enables base models to surpass counterparts trained on 1M Infinity-Instruct data. These results demonstrate that DataFlow provides a practical and high-performance substrate for reliable, reproducible, and scalable LLM data preparation, and establishes a system-level foundation for future data-centric AI development.

Large Language Models (LLMs) currently struggle with tool invocation and chaining, as they often hallucinate or miss essential steps in a sequence. We propose RE-GAINS and EnChAnT, two novel frameworks that empower LLMs to tackle complex user queries by making API calls to external tools based on tool descriptions and argument lists. Tools are chained based on the expected output, without receiving the actual results from each individual call. EnChAnT, an open-source solution, leverages an LLM format enforcer, OpenChat 3.5 (an LLM), and ToolBench's API Retriever. RE-GAINS utilizes OpenAI models and embeddings with a specialized prompt based on the Reasoning via Planning (RAP) framework. Both frameworks are low cost (0.01\$ per query). Our key contribution is enabling LLMs for tool invocation and chaining using modifiable, externally described tools.

The Polymorphic Combinatorial Framework (PCF) leverages Large Language Models (LLMs) and mathematical frameworks to guide the meta-prompt enabled design of solution spaces and adaptive AI agents for complex, dynamic environments. Unlike static agent architectures, PCF enables real-time parameter reconfiguration through mathematically-grounded combinatorial spaces, allowing agents to adapt their core behavioral traits dynamically. Grounded in combinatorial logic, topos theory, and rough fuzzy set theory, PCF defines a multidimensional SPARK parameter space (Skills, Personalities, Approaches, Resources, Knowledge) to capture agent behaviors. This paper demonstrates how LLMs can parameterize complex spaces and estimate likely parameter values/variabilities. Using PCF, we parameterized mock caf\'e domains (five levels of complexity), estimated variables/variabilities, and conducted over 1.25 million Monte Carlo simulations. The results revealed trends in agent adaptability and performance across the five complexity tiers, with diminishing returns at higher complexity levels highlighting thresholds for scalable designs. PCF enables the generation of optimized agent configurations for specific scenarios while maintaining logical consistency. This framework supports scalable, dynamic, explainable, and ethical AI applications in domains like customer service, healthcare, robotics, and collaborative systems, paving the way for adaptable and cooperative next-generation polymorphic agents.

Tool-use capability is a fundamental component of LLM agents, enabling them to interact with external systems through structured function calls. However, existing research exhibits inconsistent interaction representations, largely overlooks the structural distribution of tool-use trajectories, and relies on incompatible evaluation benchmarks. We present UniToolCall, a unified framework for tool learning that standardizes the entire pipeline from toolset construction and dataset generation to evaluation. The framework curates a large tool pool of 22k+ tools and constructs a hybrid training corpus of 390k+ instances by combining 10 standardized public datasets with structurally controlled synthetic trajectories. It explicitly models diverse interaction patterns, including single-hop vs. multi-hop and single-turn vs. multi-turn, while capturing both serial and parallel execution structures. To support coherent multi-turn reasoning, we further introduce an Anchor Linkage mechanism that enforces cross-turn dependencies. Furthermore, we convert 7 public benchmarks into a unified Query--Action--Observation--Answer (QAOA) representation with fine-grained evaluation at the function-call, turn, and conversation levels. Experiments show that fine-tuning Qwen3-8B on our dataset substantially improves tool-use performance. Under the distractor-heavy Hybrid-20 setting, achieves 93.0% single-turn Strict Precision, outperforming commercial models including GPT, Gemini, and Claude.

Tool-augmented large language models (LLMs) are rapidly being integrated into real-world applications. Due to the lack of benchmarks, the community still needs to fully understand the hallucination issues within these models. To address this challenge, we introduce a comprehensive diagnostic benchmark, ToolBH. Specifically, we assess the LLM's hallucinations through two perspectives: depth and breadth. In terms of depth, we propose a multi-level diagnostic process, including (1) solvability detection, (2) solution planning, and (3) missing-tool analysis. For breadth, we consider three scenarios based on the characteristics of the toolset: missing necessary tools, potential tools, and limited functionality tools. Furthermore, we developed seven tasks and collected 700 evaluation samples through multiple rounds of manual annotation. The results show the significant challenges presented by the ToolBH benchmark. The current advanced models Gemini-1.5-Pro and GPT-4o only achieve a total score of 45.3 and 37.0, respectively, on a scale of 100. In this benchmark, larger model parameters do not guarantee better performance; the training data and response strategies also play a crucial role in tool-enhanced LLM scenarios. Our diagnostic analysis indicates that the primary reason for model errors lies in assessing task solvability. Additionally, open-weight models suffer from performance drops with verbose replies, whereas proprietary models excel with longer reasoning.

While Large Language Models (LLMs) have demonstrated enhanced capabilities in function-calling, these advancements primarily rely on accessing the functions' responses. This methodology is practical for simpler APIs but faces scalability issues with irreversible APIs that significantly impact the system, such as a database deletion API. Similarly, processes requiring extensive time for each API call and those necessitating forward planning, like automated action pipelines, present complex challenges. Furthermore, scenarios often arise where a generalized approach is needed because algorithms lack direct access to the specific implementations of these functions or secrets to use them. Traditional tool planning methods are inadequate in these cases, compelling the need to operate within black-box environments. Unlike their performance in tool manipulation, LLMs excel in black-box tasks, such as program synthesis. Therefore, we harness the program synthesis capabilities of LLMs to strategize tool usage in black-box settings, ensuring solutions are verified prior to implementation. We introduce TOPGUN, an ingeniously crafted approach leveraging program synthesis for black box tool planning. Accompanied by SwissNYF, a comprehensive suite that integrates black-box algorithms for planning and verification tasks, addressing the aforementioned challenges and enhancing the versatility and effectiveness of LLMs in complex API interactions. The public code for SwissNYF is available at https://github.com/iclr-dummy-user/SwissNYF.

Large Language Models (LLMs) are increasingly integrated into critical decision-making pipelines, a trend that raises the demand for robust and automated data analysis. Current approaches to dataset risk analysis are limited to manual auditing methods which involve time-consuming and complex tasks, whereas fully automated analysis based on Artificial Intelligence (AI) suffers from hallucinations and issues stemming from AI alignment. To this end, this work proposes a framework for dataset risk estimation that integrates Generative AI under human guidance and supervision, aiming to set the foundations for a future automated risk analysis paradigm. Our approach utilizes LLMs to identify semantic and structural properties in database schemata, subsequently propose clustering techniques, generate the code for them and finally interpret the produced results. The human supervisor guides the model on the desired analysis and ensures process integrity and alignment with the task's objectives. A proof of concept is presented to demonstrate the feasibility of the framework's utility in producing meaningful results in risk assessment tasks.

The emergence of Large Language Models (LLMs) has significantly advanced solutions across various domains, from political science to software development. However, these models are constrained by their training data, which is static and limited to information available up to a specific date. Additionally, their generalized nature often necessitates fine-tuning -- whether for classification or instructional purposes -- to effectively perform specific downstream tasks. AI agents, leveraging LLMs as their core, mitigate some of these limitations by accessing external tools and real-time data, enabling applications such as live weather reporting and data analysis. In industrial settings, AI agents are transforming operations by enhancing decision-making, predictive maintenance, and process optimization. For example, in manufacturing, AI agents enable near-autonomous systems that boost productivity and support real-time decision-making. Despite these advancements, AI agents remain vulnerable to security threats, including prompt injection attacks, which pose significant risks to their integrity and reliability. To address these challenges, this paper proposes a framework for integrating Role-Based Access Control (RBAC) into AI agents, providing a robust security guardrail. This framework aims to support the effective and scalable deployment of AI agents, with a focus on on-premises implementations.

In Agentic AI, Large Language Models (LLMs) are increasingly used in the orchestration layer to coordinate multiple agents and to interact with external services, retrieval components, and shared memory. In this setting, failures are not limited to incorrect final outputs. They also arise from long-horizon interaction, stochastic decisions, and external side effects (such as API calls, database writes, and message sends). Common failures include non-termination, role drift, propagation of unsupported claims, and attacks via untrusted context or external channels. This paper presents an assurance framework for such Agentic AI systems. Executions are instrumented as Message-Action Traces (MAT) with explicit step and trace contracts. Contracts provide machine-checkable verdicts, localize the first violating step, and support deterministic replay. The framework includes stress testing, formulated as a budgeted counterexample search over bounded perturbations. It also supports structured fault injection at service, retrieval, and memory boundaries to assess containment under realistic operational faults and degraded conditions. Finally, governance is treated as a runtime component, enforcing per-agent capability limits and action mediation (allow, rewrite, block) at the language-to-action boundary. To support comparative evaluations across stochastic seeds, models, and orchestration configurations, the paper defines trace-based metrics for task success, termination reliability, contract compliance, factuality indicators, containment rate, and governance outcome distributions. More broadly, the framework is intended as a common abstraction to support testing and evaluation of multi-agent LLM systems, and to facilitate reproducible comparison across orchestration designs and configurations.

Knowledge distillation (KD) methods compress large models into smaller students with manually-designed student architectures given pre-specified computational cost. This requires several trials to find a viable student, and further repeating the process for each student or computational budget change. We use Neural Architecture Search (NAS) to automatically distill several compressed students with variable cost from a large model. Current works train a single SuperLM consisting of millions of subnetworks with weight-sharing, resulting in interference between subnetworks of different sizes. Our framework AutoDistil addresses above challenges with the following steps: (a) Incorporates inductive bias and heuristics to partition Transformer search space into K compact sub-spaces (K=3 for typical student sizes of base, small and tiny); (b) Trains one SuperLM for each sub-space using task-agnostic objective (e.g., self-attention distillation) with weight-sharing of students; (c) Lightweight search for the optimal student without re-training. Fully task-agnostic training and search allow students to be reused for fine-tuning on any downstream task. Experiments on GLUE benchmark against state-of-the-art KD and NAS methods demonstrate AutoDistil to outperform leading compression techniques with upto 2.7x reduction in computational cost and negligible loss in task performance.

Multi-modal Large Language Models (MLLMs) tuned on machine-generated instruction-following data have demonstrated remarkable performance in various multi-modal understanding and generation tasks. However, the hallucinations inherent in machine-generated data, which could lead to hallucinatory outputs in MLLMs, remain under-explored. This work aims to investigate various hallucinations (i.e., object, relation, attribute hallucinations) and mitigate those hallucinatory toxicities in large-scale machine-generated visual instruction datasets. Drawing on the human ability to identify factual errors, we present a novel hallucination detection and elimination framework, HalluciDoctor, based on the cross-checking paradigm. We use our framework to identify and eliminate hallucinations in the training data automatically. Interestingly, HalluciDoctor also indicates that spurious correlations arising from long-tail object co-occurrences contribute to hallucinations. Based on that, we execute counterfactual visual instruction expansion to balance data distribution, thereby enhancing MLLMs' resistance to hallucinations. Comprehensive experiments on hallucination evaluation benchmarks show that our method successfully mitigates 44.6% hallucinations relatively and maintains competitive performance compared to LLaVA.The source code will be released at https://github.com/Yuqifan1117/HalluciDoctor.

The rapid advancement of ML models in critical sectors such as healthcare, finance, and security has intensified the need for robust data security, model integrity, and reliable outputs. Large multimodal foundational models, while crucial for complex tasks, present challenges in scalability, reliability, and potential misuse. Decentralized systems offer a solution by distributing workload and mitigating central points of failure, but they introduce risks of unauthorized access to sensitive data across nodes. We address these challenges with a comprehensive framework designed for responsible AI development. Our approach incorporates: 1) Zero-knowledge proofs for secure model verification, enhancing trust without compromising privacy. 2) Consensus-based verification checks to ensure consistent outputs across nodes, mitigating hallucinations and maintaining model integrity. 3) Split Learning techniques that segment models across different nodes, preserving data privacy by preventing full data access at any point. 4) Hardware-based security through trusted execution environments (TEEs) to protect data and computations. This framework aims to enhance security and privacy and improve the reliability and fairness of multimodal AI systems. Promoting efficient resource utilization contributes to more sustainable AI development. Our state-of-the-art proofs and principles demonstrate the framework's effectiveness in responsibly democratizing artificial intelligence, offering a promising approach for building secure and private foundational models.

This paper presents a novel framework for automated game template generation by transforming Game Design Documents (GDDs) into functional Unity game prototypes using Natural Language Processing (NLP) and multi-modal Large Language Models (LLMs). We introduce an end-to-end system that parses GDDs, extracts structured game specifications, and synthesizes Unity-compatible C# code that implements the core mechanics, systems, and architecture defined in the design documentation. Our approach combines a fine-tuned LLaMA-3 model specialized for Unity code generation with a custom Unity integration package that streamlines the implementation process. Evaluation results demonstrate significant improvements over baseline models, with our fine-tuned model achieving superior performance (4.8/5.0 average score) compared to state-of-the-art LLMs across compilation success, GDD adherence, best practices adoption, and code modularity metrics. The generated templates demonstrate high adherence to GDD specifications across multiple game genres. Our system effectively addresses critical gaps in AI-assisted game development, positioning LLMs as valuable tools in streamlining the transition from game design to implementation.

Large Language Model (LLM) agents significantly extend the capabilities of standalone LLMs, empowering them to interact with external tools (e.g., APIs, functions) and complete complex tasks in a self-directed fashion. The challenge of tool use demands that LLMs not only understand user queries and generate answers but also excel in task planning, memory management, tool invocation, and result summarization. While traditional approaches focus on training a single LLM with all these capabilities, performance limitations become apparent, particularly with smaller models. Moreover, the entire LLM may require retraining when tools are updated. To overcome these challenges, we propose a novel strategy that decomposes the aforementioned capabilities into a planner, caller, and summarizer. Each component is implemented by a single LLM that focuses on a specific capability and collaborates with other components to accomplish the task. This modular framework facilitates individual updates and the potential use of smaller LLMs for building each capability. To effectively train this framework, we introduce a two-stage training paradigm. First, we fine-tune a backbone LLM on the entire dataset without discriminating sub-tasks, providing the model with a comprehensive understanding of the task. Second, the fine-tuned LLM is used to instantiate the planner, caller, and summarizer respectively, which are continually fine-tuned on respective sub-tasks. Evaluation across various tool-use benchmarks illustrates that our proposed multi-LLM framework surpasses the traditional single-LLM approach, highlighting its efficacy and advantages in tool learning.

Large language model (LLM) agents extend generative models with reasoning, tool use, and persistent memory, thereby enabling the automation of complex tasks. In healthcare, such systems could support documentation, care coordination, and clinical decision making. Their reliable deployment in hospitals, however, remains constrained by safety risks, limited transparency, and inadequate mechanisms for handling longitudinal clinical context. Here we propose an architecture that adapts LLM agents to hospital environments. The design comprises four components: a restricted execution environment inspired by multi-user operating systems, a document-centric interaction model linking patient and clinician agents, a page-indexed memory architecture for longitudinal context management, and a curated library of composable medical skills. Implemented on top of OpenClaw, an open-source agent orchestration framework, this design provides the basis for an Agentic Operating System for Hospitals: a computing layer for coordinating clinical workflows while preserving safety, transparency, and auditability. To evaluate the memory component, we introduce manifest-guided retrieval for hierarchical navigation of longitudinal patient records. In a benchmark derived from the MIMIC-IV dataset (v2.2) comprising 100 de-identified patient records and 300 clinical queries stratified across three difficulty tiers (100 per tier), manifest-guided retrieval matched a metadata-filtered RAG baseline on overall recall (0.877 versus 0.876) while achieving 2.2x higher precision (0.779 versus 0.352) and retrieving fewer documents; on tier-3 longitudinal queries, manifest recall was 21% higher (0.846 versus 0.701), confirming that LLM-guided hierarchical navigation is most valuable when queries span multiple care episodes. These results outline a practical path toward hospital-scale agentic infrastructure.

Dialect translation plays a key role in enabling seamless interaction across heterogeneous database systems. However, translating SQL queries between different dialects (e.g., from PostgreSQL to MySQL) remains a challenging task due to syntactic discrepancies and subtle semantic variations. Existing approaches including manual rewriting, rule-based systems, and large language model (LLM)-based techniques often involve high maintenance effort (e.g., crafting custom translation rules) or produce unreliable results (e.g., LLM generates non-existent functions), especially when handling complex queries. In this demonstration, we present CrackSQL, the first hybrid SQL dialect translation system that combines rule and LLM-based methods to overcome these limitations. CrackSQL leverages the adaptability of LLMs to minimize manual intervention, while enhancing translation accuracy by segmenting lengthy complex SQL via functionality-based query processing. To further improve robustness, it incorporates a novel cross-dialect syntax embedding model for precise syntax alignment, as well as an adaptive local-to-global translation strategy that effectively resolves interdependent query operations. CrackSQL supports three translation modes and offers multiple deployment and access options including a web console interface, a PyPI package, and a command-line prompt, facilitating adoption across a variety of real-world use cases

We present a framework for intuitive robot programming by non-experts, leveraging natural language prompts and contextual information from the Robot Operating System (ROS). Our system integrates large language models (LLMs), enabling non-experts to articulate task requirements to the system through a chat interface. Key features of the framework include: integration of ROS with an AI agent connected to a plethora of open-source and commercial LLMs, automatic extraction of a behavior from the LLM output and execution of ROS actions/services, support for three behavior modes (sequence, behavior tree, state machine), imitation learning for adding new robot actions to the library of possible actions, and LLM reflection via human and environment feedback. Extensive experiments validate the framework, showcasing robustness, scalability, and versatility in diverse scenarios, including long-horizon tasks, tabletop rearrangements, and remote supervisory control. To facilitate the adoption of our framework and support the reproduction of our results, we have made our code open-source. You can access it at: https://github.com/huawei-noah/HEBO/tree/master/ROSLLM.

LLMs' capabilities are enhanced by using function calls to integrate various data sources or API results into the context window. Typical tools include search, web crawlers, maps, financial data, file systems, and browser usage, etc. Integrating these data sources or functions requires a standardized method. The Model Context Protocol (MCP) provides a standardized way to supply context to LLMs. However, the evaluation of LLMs and AI Agents' MCP tool use abilities suffer from several issues. First, there's a lack of comprehensive datasets or benchmarks to evaluate various MCP tools. Second, the diverse formats of response from MCP tool call execution further increase the difficulty of evaluation. Additionally, unlike existing tool-use benchmarks with high success rates in functions like programming and math functions, the success rate of real-world MCP tool is not guaranteed and varies across different MCP servers. Furthermore, the LLMs' context window also limits the number of available tools that can be called in a single run, because the textual descriptions of tool and the parameters have long token length for an LLM to process all at once. To help address the challenges of evaluating LLMs' performance on calling MCP tools, we propose MCPToolBench++, a large-scale, multi-domain AI Agent tool use benchmark. As of July 2025, this benchmark is build upon marketplace of over 4k MCP servers from more than 40 categories, collected from the MCP marketplaces and GitHub communities. The datasets consist of both single-step and multi-step tool calls across different categories. We evaluated SOTA LLMs with agentic abilities on this benchmark and reported the results.

Tool calling has become increasingly popular for Large Language Models (LLMs). However, for large tool sets, the resulting tokens would exceed the LLM's context window limit, making it impossible to include every tool. Hence, an external retriever is used to provide LLMs with the most relevant tools for a query. Existing retrieval models rank tools based on the similarity between a user query and a tool description (TD). This leads to suboptimal retrieval as user requests are often poorly aligned with the language of TD. To remedy the issue, we propose ToolDreamer, a framework to condition retriever models to fetch tools based on hypothetical (synthetic) TD generated using an LLM, i.e., description of tools that the LLM feels will be potentially useful for the query. The framework enables a more natural alignment between queries and tools within the language space of TD's. We apply ToolDreamer on the ToolRet dataset and show that our method improves the performance of sparse and dense retrievers with and without training, thus showcasing its flexibility. Through our proposed framework, our aim is to offload a portion of the reasoning burden to the retriever so that the LLM may effectively handle a large collection of tools without inundating its context window.

Large language model (LLM) routing assigns each query to the most suitable model from an ensemble. We introduce LLMRouterBench, a large-scale benchmark and unified framework for LLM routing. It comprises over 400K instances from 21 datasets and 33 models. Moreover, it provides comprehensive metrics for both performance-oriented routing and performance-cost trade-off routing, and integrates 10 representative routing baselines. Using LLMRouterBench, we systematically re-evaluate the field. While confirming strong model complementarity-the central premise of LLM routing-we find that many routing methods exhibit similar performance under unified evaluation, and several recent approaches, including commercial routers, fail to reliably outperform a simple baseline. Meanwhile, a substantial gap remains to the Oracle, driven primarily by persistent model-recall failures. We further show that backbone embedding models have limited impact, that larger ensembles exhibit diminishing returns compared to careful model curation, and that the benchmark also enables latency-aware analysis. All code and data are available at https://github.com/ynulihao/LLMRouterBench.

Enabling effective and efficient machine learning (ML) over large-scale graph data (e.g., graphs with billions of edges) can have a great impact on both industrial and scientific applications. However, existing efforts to advance large-scale graph ML have been largely limited by the lack of a suitable public benchmark. Here we present OGB Large-Scale Challenge (OGB-LSC), a collection of three real-world datasets for facilitating the advancements in large-scale graph ML. The OGB-LSC datasets are orders of magnitude larger than existing ones, covering three core graph learning tasks -- link prediction, graph regression, and node classification. Furthermore, we provide dedicated baseline experiments, scaling up expressive graph ML models to the massive datasets. We show that expressive models significantly outperform simple scalable baselines, indicating an opportunity for dedicated efforts to further improve graph ML at scale. Moreover, OGB-LSC datasets were deployed at ACM KDD Cup 2021 and attracted more than 500 team registrations globally, during which significant performance improvements were made by a variety of innovative techniques. We summarize the common techniques used by the winning solutions and highlight the current best practices in large-scale graph ML. Finally, we describe how we have updated the datasets after the KDD Cup to further facilitate research advances. The OGB-LSC datasets, baseline code, and all the information about the KDD Cup are available at https://ogb.stanford.edu/docs/lsc/ .

We introduce a novel, general-purpose audio generation framework specifically designed for anomaly detection and localization. Unlike existing datasets that predominantly focus on industrial and machine-related sounds, our framework focuses a broader range of environments, particularly useful in real-world scenarios where only audio data are available, such as in video-derived or telephonic audio. To generate such data, we propose a new method inspired by the LLM-Modulo framework, which leverages large language models(LLMs) as world models to simulate such real-world scenarios. This tool is modular allowing a plug-and-play approach. It operates by first using LLMs to predict plausible real-world scenarios. An LLM further extracts the constituent sounds, the order and the way in which these should be merged to create coherent wholes. Much like the LLM-Modulo framework, we include rigorous verification of each output stage, ensuring the reliability of the generated data. The data produced using the framework serves as a benchmark for anomaly detection applications, potentially enhancing the performance of models trained on audio data, particularly in handling out-of-distribution cases. Our contributions thus fill a critical void in audio anomaly detection resources and provide a scalable tool for generating diverse, realistic audio data.

As large language models (LLMs) continue to advance in capability and influence, ensuring their security and preventing harmful outputs has become crucial. A promising approach to address these concerns involves training models to automatically generate adversarial prompts for red teaming. However, the evolving subtlety of vulnerabilities in LLMs challenges the effectiveness of current adversarial methods, which struggle to specifically target and explore the weaknesses of these models. To tackle these challenges, we introduce the Self-Evolving Adversarial Safety (SEAS) optimization framework, which enhances security by leveraging data generated by the model itself. SEAS operates through three iterative stages: Initialization, Attack, and Adversarial Optimization, refining both the Red Team and Target models to improve robustness and safety. This framework reduces reliance on manual testing and significantly enhances the security capabilities of LLMs. Our contributions include a novel adversarial framework, a comprehensive safety dataset, and after three iterations, the Target model achieves a security level comparable to GPT-4, while the Red Team model shows a marked increase in attack success rate (ASR) against advanced models.

This paper introduces the Hazard-Aware System Card (HASC), a novel framework designed to enhance transparency and accountability in the development and deployment of AI systems. The HASC builds upon existing model card and system card concepts by integrating a comprehensive, dynamic record of an AI system's security and safety posture. The framework proposes a standardized system of identifiers, including a novel AI Safety Hazard (ASH) ID, to complement existing security identifiers like CVEs, allowing for clear and consistent communication of fixed flaws. By providing a single, accessible source of truth, the HASC empowers developers and stakeholders to make more informed decisions about AI system safety throughout its lifecycle. Ultimately, we also compare our proposed AI system cards with the ISO/IEC 42001:2023 standard and discuss how they can be used to complement each other, providing greater transparency and accountability for AI systems.

Although LLM-based agents, powered by Large Language Models (LLMs), can use external tools and memory mechanisms to solve complex real-world tasks, they may also introduce critical security vulnerabilities. However, the existing literature does not comprehensively evaluate attacks and defenses against LLM-based agents. To address this, we introduce Agent Security Bench (ASB), a comprehensive framework designed to formalize, benchmark, and evaluate the attacks and defenses of LLM-based agents, including 10 scenarios (e.g., e-commerce, autonomous driving, finance), 10 agents targeting the scenarios, over 400 tools, 23 different types of attack/defense methods, and 8 evaluation metrics. Based on ASB, we benchmark 10 prompt injection attacks, a memory poisoning attack, a novel Plan-of-Thought backdoor attack, a mixed attack, and 10 corresponding defenses across 13 LLM backbones with nearly 90,000 testing cases in total. Our benchmark results reveal critical vulnerabilities in different stages of agent operation, including system prompt, user prompt handling, tool usage, and memory retrieval, with the highest average attack success rate of 84.30\%, but limited effectiveness shown in current defenses, unveiling important works to be done in terms of agent security for the community. Our code can be found at https://github.com/agiresearch/ASB.

Autonomous Large Language Model (LLM) agents, exemplified by OpenClaw, demonstrate remarkable capabilities in executing complex, long-horizon tasks. However, their tightly coupled instant-messaging interaction paradigm and high-privilege execution capabilities substantially expand the system attack surface. In this paper, we present a comprehensive security threat analysis of OpenClaw. To structure our analysis, we introduce a five-layer lifecycle-oriented security framework that captures key stages of agent operation, i.e., initialization, input, inference, decision, and execution, and systematically examine compound threats across the agent's operational lifecycle, including indirect prompt injection, skill supply chain contamination, memory poisoning, and intent drift. Through detailed case studies on OpenClaw, we demonstrate the prevalence and severity of these threats and analyze the limitations of existing defenses. Our findings reveal critical weaknesses in current point-based defense mechanisms when addressing cross-temporal and multi-stage systemic risks, highlighting the need for holistic security architectures for autonomous LLM agents. Within this framework, we further examine representative defense strategies at each lifecycle stage, including plugin vetting frameworks, context-aware instruction filtering, memory integrity validation protocols, intent verification mechanisms, and capability enforcement architectures.

Deploying accurate Text-to-SQL systems at the enterprise level faces a difficult trilemma involving cost, security and performance. Current solutions force enterprises to choose between expensive, proprietary Large Language Models (LLMs) and low-performing Small Language Models (SLMs). Efforts to improve SLMs often rely on distilling reasoning from large LLMs using unstructured Chain-of-Thought (CoT) traces, a process that remains inherently ambiguous. Instead, we hypothesize that a formal, structured reasoning representation provides a clearer, more reliable teaching signal, as the Text-to-SQL task requires explicit and precise logical steps. To evaluate this hypothesis, we propose Struct-SQL, a novel Knowledge Distillation (KD) framework that trains an SLM to emulate a powerful large LLM. Consequently, we adopt a query execution plan as a formal blueprint to derive this structured reasoning. Our SLM, distilled with structured CoT, achieves an absolute improvement of 8.1% over an unstructured CoT distillation baseline. A detailed error analysis reveals that a key factor in this gain is a marked reduction in syntactic errors. This demonstrates that teaching a model to reason using a structured logical blueprint is beneficial for reliable SQL generation in SLMs.

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences where reproducibility is crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably biased task to fine-tune them on domain-specific literature and data. Here we introduce LLaMP, a multimodal retrieval-augmented generation (RAG) framework of multiple data-aware reasoning-and-acting (ReAct) agents that dynamically interact with computational and experimental data on Materials Project (MP). Without fine-tuning, LLaMP demonstrates an ability to comprehend and integrate various modalities of materials science concepts, fetch relevant data stores on the fly, process higher-order data (such as crystal structures and elastic tensors), and summarize multi-step procedures for solid-state synthesis. We show that LLaMP effectively corrects errors in GPT-3.5's intrinsic knowledge, reducing a 5.21% MAPE on frequently-documented bandgaps and a significant 1103.54% MAPE on formation energies -- errors that GPT-3.5 seems to derive from mixed data sources. Additionally, LLaMP substantially reduces the hallucinated volumetric strain in a diamond cubic silicon structure from 66.3% to 0. The proposed framework offers an intuitive and nearly hallucination-free approach to exploring materials informatics and establishes a pathway for knowledge distillation and fine-tuning other language models. We envision the framework as a valuable component for scientific hypotheses and a foundation for future autonomous laboratories where multiple LLM agents communicate and cooperate with robotics to drive material synthesis and chemical reactions without hard-coded human logic and intervention.

LLMs are increasingly used for code generation, but their outputs often follow recurring templates that can induce predictable vulnerabilities. We study vulnerability persistence in LLM-generated software and introduce Feature--Security Table (FSTab) with two components. First, FSTab enables a black-box attack that predicts likely backend vulnerabilities from observable frontend features and knowledge of the source LLM, without access to backend code or source code. Second, FSTab provides a model-centric evaluation that quantifies how consistently a given model reproduces the same vulnerabilities across programs, semantics-preserving rephrasings, and application domains. We evaluate FSTab on state-of-the-art code LLMs, including GPT-5.2, Claude-4.5 Opus, and Gemini-3 Pro, across diverse application domains. Our results show strong cross-domain transfer: even when the target domain is excluded from training, FSTab achieves up to 94\% attack success and 93\% vulnerability coverage on Internal Tools (Claude-4.5 Opus). These findings expose an underexplored attack surface in LLM-generated software and highlight the security risks of code generation. Our code is available at: https://anonymous.4open.science/r/FSTab-024E.

As large language models (LLMs) are increasingly deployed in high-stakes domains, ensuring their security and alignment has become a critical challenge. Existing red-teaming practices depend heavily on manual testing, which limits scalability and fails to comprehensively cover the vast space of potential adversarial behaviors. This paper introduces an automated red-teaming framework that systematically generates, executes, and evaluates adversarial prompts to uncover security vulnerabilities in LLMs. Our framework integrates meta-prompting-based attack synthesis, multi-modal vulnerability detection, and standardized evaluation protocols spanning six major threat categories -- reward hacking, deceptive alignment, data exfiltration, sandbagging, inappropriate tool use, and chain-of-thought manipulation. Experiments on the GPT-OSS-20B model reveal 47 distinct vulnerabilities, including 21 high-severity and 12 novel attack patterns, achieving a 3.9times improvement in vulnerability discovery rate over manual expert testing while maintaining 89\% detection accuracy. These results demonstrate the framework's effectiveness in enabling scalable, systematic, and reproducible AI safety evaluations. By providing actionable insights for improving alignment robustness, this work advances the state of automated LLM red-teaming and contributes to the broader goal of building secure and trustworthy AI systems.

This study introduces Conversation Routines (CR), a structured prompt engineering framework for developing task-oriented dialog systems using Large Language Models (LLMs). While LLMs demonstrate remarkable natural language understanding capabilities, engineering them to reliably execute complex business workflows remains challenging. The proposed CR framework enables the development of Conversation Agentic Systems (CAS) through natural language specifications, embedding task-oriented logic within LLM prompts. This approach provides a systematic methodology for designing and implementing complex conversational workflows while maintaining behavioral consistency. We demonstrate the framework's effectiveness through two proof-of-concept implementations: a Train Ticket Booking System and an Interactive Troubleshooting Copilot. These case studies validate CR's capability to encode sophisticated behavioral patterns and decision logic while preserving natural conversational flexibility. Results show that CR enables domain experts to design conversational workflows in natural language while leveraging custom functions (tools) developed by software engineers, creating an efficient division of responsibilities where developers focus on core API implementation and domain experts handle conversation design. While the framework shows promise in accessibility and adaptability, we identify key challenges including computational overhead, non-deterministic behavior, and domain-specific logic optimization. Future research directions include CR evaluation methods based on prompt engineering frameworks driven by goal-oriented grading criteria, improving scalability for complex multi-agent interactions, and enhancing system robustness to address the identified limitations across diverse business applications.

Large Language Models (LLMs) driven by In-Context Learning (ICL) have significantly improved the performance of text-to-SQL. Previous methods generally employ a two-stage reasoning framework, namely 1) schema linking and 2) logical synthesis, making the framework not only effective but also interpretable. Despite these advancements, the inherent bad nature of the generalization of LLMs often results in hallucinations, which limits the full potential of LLMs. In this work, we first identify and categorize the common types of hallucinations at each stage in text-to-SQL. We then introduce a novel strategy, Task Alignment (TA), designed to mitigate hallucinations at each stage. TA encourages LLMs to take advantage of experiences from similar tasks rather than starting the tasks from scratch. This can help LLMs reduce the burden of generalization, thereby mitigating hallucinations effectively. We further propose TA-SQL, a text-to-SQL framework based on this strategy. The experimental results and comprehensive analysis demonstrate the effectiveness and robustness of our framework. Specifically, it enhances the performance of the GPT-4 baseline by 21.23% relatively on BIRD dev and it yields significant improvements across six models and four mainstream, complex text-to-SQL benchmarks.

With the rapid evolution of foundation models, Large Language Model (LLM) agents have demonstrated increasingly powerful tool-use capabilities. However, this proficiency introduces significant security risks, as malicious actors can manipulate agents into executing tools to generate harmful content. While existing defensive mechanisms are effective, they frequently suffer from the over-refusal problem, where increased safety strictness compromises the agent's utility on benign tasks. To mitigate this trade-off, we propose SafeHarbor, a novel framework designed to establish precise decision boundaries for LLM agents. Unlike static guidelines, SafeHarbor extracts context-aware defense rules through enhanced adversarial generation. We design a local hierarchical memory system for dynamic rule injection, offering a training-free, efficient, and plug-and-play solution. Furthermore, we introduce an information entropy-based self-evolution mechanism that continuously optimizes the memory structure through dynamic node splitting and merging. Extensive experiments demonstrate that SafeHarbor achieves state-of-the-art performance on both ambiguous benign tasks and explicit malicious attacks, notably attaining a peak benign utility of 63.6\% on GPT-4o while maintaining a robust refusal rate exceeding 93\% against harmful requests. The source code is publicly available at https://github.com/ljj-cyber/SafeHarbor.

Enterprises commonly deploy heterogeneous database systems, each of which owns a distinct SQL dialect with different syntax rules, built-in functions, and execution constraints. However, most existing NL2SQL methods assume a single dialect (e.g., SQLite) and struggle to produce queries that are both semantically correct and executable on target engines. Prompt-based approaches tightly couple intent reasoning with dialect syntax, rule-based translators often degrade native operators into generic constructs, and multi-dialect fine-tuning suffers from cross-dialect interference. In this paper, we present Dial, a knowledge-grounded framework for dialect-specific NL2SQL. Dial introduces: (1) a Dialect-Aware Logical Query Planning module that converts natural language into a dialect-aware logical query plan via operator-level intent decomposition and divergence-aware specification; (2) HINT-KB, a hierarchical intent-aware knowledge base that organizes dialect knowledge into (i) a canonical syntax reference, (ii) a declarative function repository, and (iii) a procedural constraint repository; and (3) an execution-driven debugging and semantic verification loop that separates syntactic recovery from logic auditing to prevent semantic drift. We construct DS-NL2SQL, a benchmark covering six major database systems with 2,218 dialect-specific test cases. Experimental results show that Dial consistently improves translation accuracy by 10.25% and dialect feature coverage by 15.77% over state-of-the-art baselines. The code is at https://github.com/weAIDB/Dial.

We present LLaDA2.0-Uni, a unified discrete diffusion large language model (dLLM) that supports multimodal understanding and generation within a natively integrated framework. Its architecture combines a fully semantic discrete tokenizer, a MoE-based dLLM backbone, and a diffusion decoder. By discretizing continuous visual inputs via SigLIP-VQ, the model enables block-level masked diffusion for both text and vision inputs within the backbone, while the decoder reconstructs visual tokens into high-fidelity images. Inference efficiency is enhanced beyond parallel decoding through prefix-aware optimizations in the backbone and few-step distillation in the decoder. Supported by carefully curated large-scale data and a tailored multi-stage training pipeline, LLaDA2.0-Uni matches specialized VLMs in multimodal understanding while delivering strong performance in image generation and editing. Its native support for interleaved generation and reasoning establishes a promising and scalable paradigm for next-generation unified foundation models. Codes and models are available at https://github.com/inclusionAI/LLaDA2.0-Uni.

Agentic LLM frameworks that rely on prompted orchestration, where the model itself determines workflow transitions, often suffer from hallucinated routing, infinite loops, and non-reproducible execution. We introduce GraphBit, an engine-orchestrated framework that defines workflows explicitly and deterministically as a directed acyclic graph (DAG). Unlike prompted orchestration, agents in GraphBit operate as typed functions, while a Rust-based engine governs routing, state transitions, and tool invocation, ensuring reproducibility and auditability. The engine supports parallel branch execution, conditional control flow over structured state predicates, and configurable error recovery. A three-tier memory architecture consisting of ephemeral scratch space, structured state, and external connectors isolates context across stages, preventing cascading context bloat that degrades reasoning in long-running pipelines. Across GAIA benchmark tasks spanning zero-tool, document-augmented, and web-enabled workflows, GraphBit outperforms six existing frameworks, achieving the highest accuracy (67.6 percent), zero framework-induced hallucinations, the lowest latency (11.9 ms overhead), and the highest throughput. Ablation studies demonstrate that each memory tier contributes measurably to performance, with deterministic execution providing the greatest gains on tool-intensive tasks representative of real-world deployments.

Autonomous agents capable of operating complex graphical user interfaces (GUIs) have the potential to transform desktop automation. While recent advances in large language models (LLMs) have significantly improved UI understanding, navigating full-window, multi-application desktop environments remains a major challenge. Data availability is limited by costly manual annotation, closed-source datasets and surface-level synthetic pipelines. We introduce GUIrilla, an automated scalable framework that systematically explores applications via native accessibility APIs to address the critical data collection challenge in GUI automation. Our framework focuses on macOS - an ecosystem with limited representation in current UI datasets - though many of its components are designed for broader cross-platform applicability. GUIrilla organizes discovered interface elements and crawler actions into hierarchical GUI graphs and employs specialized interaction handlers to achieve comprehensive application coverage. Using the application graphs from GUIrilla crawler, we construct and release GUIrilla-Task, a large-scale dataset of 27,171 functionally grounded tasks across 1,108 macOS applications, each annotated with full-desktop and window-level screenshots, accessibility metadata, and semantic action traces. Empirical results show that tuning LLM-based agents on GUIrilla-Task significantly improves performance on downstream UI tasks, outperforming synthetic baselines on the ScreenSpot Pro benchmark while using 97% less data. We also release macapptree, an open-source library for reproducible collection of structured accessibility metadata, along with the full GUIrilla-Task dataset, the manually verified GUIrilla-Gold benchmark, and the framework code to support open research in desktop autonomy.

Proving mathematical theorems using computer-verifiable formal languages like Lean significantly impacts mathematical reasoning. One approach to formal theorem proving involves generating complete proofs using Large Language Models (LLMs) based on Natural Language (NL) proofs. Similar methods have shown promising results in code generation. However, most modern LLMs exhibit suboptimal performance due to the scarcity of aligned NL and Formal Language (FL) theorem-proving data. This scarcity results in a paucity of methodologies for training LLMs and techniques to fully utilize their capabilities in composing formal proofs. To address the challenges, this paper proposes **TheoremLlama**, an end-to-end framework to train a general-purpose LLM to become a Lean4 expert. This framework encompasses NL-FL aligned dataset generation methods, training approaches for the LLM formal theorem prover, and techniques for LLM Lean4 proof writing. Using the dataset generation method, we provide *Open Bootstrapped Theorems* (OBT), an NL-FL aligned and bootstrapped dataset. A key innovation in this framework is the NL-FL bootstrapping method, where NL proofs are integrated into Lean4 code for training datasets, leveraging the NL reasoning ability of LLMs for formal reasoning. The **TheoremLlama** framework achieves cumulative accuracies of 36.48% and 33.61% on MiniF2F-Valid and Test datasets respectively, surpassing the GPT-4 baseline of 22.95% and 25.41%. We have also open-sourced our model checkpoints and generated dataset, and will soon make all the code publicly available.