Daily Papers

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.

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.

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited training data. To address this gap, we explore the design space of E(3)-equivariant diffusion models, focusing on previously unexplored areas. Our extensive comparative analysis evaluates the interplay between continuous and discrete state spaces. From this investigation, we present the EQGAT-diff model, which consistently outperforms established models for the QM9 and GEOM-Drugs datasets. Significantly, EQGAT-diff takes continuous atom positions, while chemical elements and bond types are categorical and uses time-dependent loss weighting, substantially increasing training convergence, the quality of generated samples, and inference time. We also showcase that including chemically motivated additional features like hybridization states in the diffusion process enhances the validity of generated molecules. To further strengthen the applicability of diffusion models to limited training data, we investigate the transferability of EQGAT-diff trained on the large PubChem3D dataset with implicit hydrogen atoms to target different data distributions. Fine-tuning EQGAT-diff for just a few iterations shows an efficient distribution shift, further improving performance throughout data sets. Finally, we test our model on the Crossdocked data set for structure-based de novo ligand generation, underlining the importance of our findings showing state-of-the-art performance on Vina docking scores.

Docking is a crucial component in drug discovery aimed at predicting the binding conformation and affinity between small molecules and target proteins. ML-based docking has recently emerged as a prominent approach, outpacing traditional methods like DOCK and AutoDock Vina in handling the growing scale and complexity of molecular libraries. However, the availability of comprehensive and user-friendly datasets for training and benchmarking ML-based docking algorithms remains limited. We introduce Smiles2Dock, an open large-scale multi-task dataset for molecular docking. We created a framework combining P2Rank and AutoDock Vina to dock 1.7 million ligands from the ChEMBL database against 15 AlphaFold proteins, giving us more than 25 million protein-ligand binding scores. The dataset leverages a wide range of high-accuracy AlphaFold protein models, encompasses a diverse set of biologically relevant compounds and enables researchers to benchmark all major approaches for ML-based docking such as Graph, Transformer and CNN-based methods. We also introduce a novel Transformer-based architecture for docking scores prediction and set it as an initial benchmark for our dataset. Our dataset and code are publicly available to support the development of novel ML-based methods for molecular docking to advance scientific research in this field.

Molecular docking is critical to structure-based virtual screening, yet the throughput of such workflows is limited by the expensive optimization of scoring functions involved in most docking algorithms. We explore how machine learning can accelerate this process by learning a scoring function with a functional form that allows for more rapid optimization. Specifically, we define the scoring function to be the cross-correlation of multi-channel ligand and protein scalar fields parameterized by equivariant graph neural networks, enabling rapid optimization over rigid-body degrees of freedom with fast Fourier transforms. The runtime of our approach can be amortized at several levels of abstraction, and is particularly favorable for virtual screening settings with a common binding pocket. We benchmark our scoring functions on two simplified docking-related tasks: decoy pose scoring and rigid conformer docking. Our method attains similar but faster performance on crystal structures compared to the widely-used Vina and Gnina scoring functions, and is more robust on computationally predicted structures. Code is available at https://github.com/bjing2016/scalar-fields.

We present WineSensed, a large multimodal wine dataset for studying the relations between visual perception, language, and flavor. The dataset encompasses 897k images of wine labels and 824k reviews of wines curated from the Vivino platform. It has over 350k unique vintages, annotated with year, region, rating, alcohol percentage, price, and grape composition. We obtained fine-grained flavor annotations on a subset by conducting a wine-tasting experiment with 256 participants who were asked to rank wines based on their similarity in flavor, resulting in more than 5k pairwise flavor distances. We propose a low-dimensional concept embedding algorithm that combines human experience with automatic machine similarity kernels. We demonstrate that this shared concept embedding space improves upon separate embedding spaces for coarse flavor classification (alcohol percentage, country, grape, price, rating) and aligns with the intricate human perception of flavor.

Identifying cirrhosis is key to correctly assess the health of the liver. However, the gold standard diagnosis of the cirrhosis needs a medical intervention to obtain the histological confirmation, e.g. the METAVIR score, as the radiological presentation can be equivocal. In this work, we propose to leverage transfer learning from large datasets annotated by radiologists, which we consider as a weak annotation, to predict the histological score available on a small annex dataset. To this end, we propose to compare different pretraining methods, namely weakly-supervised and self-supervised ones, to improve the prediction of the cirrhosis. Finally, we introduce a loss function combining both supervised and self-supervised frameworks for pretraining. This method outperforms the baseline classification of the METAVIR score, reaching an AUC of 0.84 and a balanced accuracy of 0.75, compared to 0.77 and 0.72 for a baseline classifier.

In this work we design an end-to-end deep learning architecture for predicting, on Chest X-rays images (CXR), a multi-regional score conveying the degree of lung compromise in COVID-19 patients. Such semi-quantitative scoring system, namely Brixia~score, is applied in serial monitoring of such patients, showing significant prognostic value, in one of the hospitals that experienced one of the highest pandemic peaks in Italy. To solve such a challenging visual task, we adopt a weakly supervised learning strategy structured to handle different tasks (segmentation, spatial alignment, and score estimation) trained with a "from-the-part-to-the-whole" procedure involving different datasets. In particular, we exploit a clinical dataset of almost 5,000 CXR annotated images collected in the same hospital. Our BS-Net demonstrates self-attentive behavior and a high degree of accuracy in all processing stages. Through inter-rater agreement tests and a gold standard comparison, we show that our solution outperforms single human annotators in rating accuracy and consistency, thus supporting the possibility of using this tool in contexts of computer-assisted monitoring. Highly resolved (super-pixel level) explainability maps are also generated, with an original technique, to visually help the understanding of the network activity on the lung areas. We also consider other scores proposed in literature and provide a comparison with a recently proposed non-specific approach. We eventually test the performance robustness of our model on an assorted public COVID-19 dataset, for which we also provide Brixia~score annotations, observing good direct generalization and fine-tuning capabilities that highlight the portability of BS-Net in other clinical settings. The CXR dataset along with the source code and the trained model are publicly released for research purposes.

Frontier deep research agents (DRAs) plan a research task, synthesize across documents, and return a structured deliverable on demand. They are being deployed in enterprise workflows faster than they are being evaluated. Existing benchmarks measure factual recall, single-hop QA, or generic agentic skill, missing the multi-document, decision-grade work DRAs are deployed to produce. We introduce a benchmark targeting the structured analytical deliverables that fill a management consultant's typical week. We grade three frontier agents, namely Claude Opus 4.6 with web search, OpenAI o3-deep-research, and Google Gemini 3.1 Pro deep-research, on 42 SME-authored prompts. Each of the 126 responses is scored on two layers: deterministic ground-truth verifiers (mean 13.8 per task) and a five-criterion 0-3 SME rubric, composed into a Verifier-Rubric Score (VRS) on 0-100. Most prompts embed cognitive traps that penalize surface-pattern matching. Acceptance under our joint threshold (rubric mean >= 2.5 and verifier rate >= 80%) is uniformly low: Gemini 21.4%, o3 9.5%, Claude 9.5%. Mean VRS scores agree with published rubric-based benchmarks (our top 62.6 vs. APEX-v1 64.2, ProfBench 65.9, ResearchRubrics < 68%), validating the rubric construct. ACCEPT rates sit below APEX-Agents' MC-segment Pass@1 band (12.3-22.7%) on dedicated DR agents; our floor is three points lower despite the harness advantage, opened by stricter conjunctive grading and trap design. Each agent fails distinctively. Claude produces the deliverable most reliably (4.5x the others' rate on file-required tasks) but carries the highest fabrication signature. o3 has the cleanest reasoning average yet drops required sections and propagates arithmetic errors. Gemini is bimodal, with the highest acceptance rate alongside the most zero-scored rubric cells.

With the rapid advances of large language models, it becomes increasingly important to systematically evaluate their multilingual and multicultural capabilities. Previous cultural evaluation benchmarks focus mainly on basic cultural knowledge that can be encoded in linguistic form. Here, we propose SommBench, a multilingual benchmark to assess sommelier expertise, a domain deeply grounded in the senses of smell and taste. While language models learn about sensory properties exclusively through textual descriptions, SommBench tests whether this textual grounding is sufficient to emulate expert-level sensory judgment. SommBench comprises three main tasks: Wine Theory Question Answering (WTQA), Wine Feature Completion (WFC), and Food-Wine Pairing (FWP). SommBench is available in multiple languages: English, Slovak, Swedish, Finnish, German, Danish, Italian, and Spanish. This helps separate a language model's wine expertise from its language skills. The benchmark datasets were developed in close collaboration with a professional sommelier and native speakers of the respective languages, resulting in 1,024 wine theory question-answering questions, 1,000 wine feature-completion examples, and 1,000 food-wine pairing examples. We provide results for the most popular language models, including closed-weights models such as Gemini 2.5, and open-weights models, such as GPT-OSS and Qwen 3. Our results show that the most capable models perform well on wine theory question answering (up to 97% correct with a closed-weights model), yet feature completion (peaking at 65%) and food-wine pairing show (MCC ranging between 0 and 0.39) turn out to be more challenging. These results position SommBench as an interesting and challenging benchmark for evaluating the sommelier expertise of language models. The benchmark is publicly available at https://github.com/sommify/sommbench.

The SYNTAX score has become a widely used measure of coronary disease severity , crucial in selecting the optimal mode of revascularization. This paper introduces a new medical regression and classification problem - automatically estimating SYNTAX score from coronary angiography. Our study presents a comprehensive dataset of 1,844 patients, featuring a balanced distribution of individuals with zero and non-zero scores. This dataset includes a first-of-its-kind, complete coronary angiography samples captured through a multi-view X-ray video, allowing one to observe coronary arteries from multiple perspectives. Furthermore, we present a novel, fully automatic end-to-end method for estimating the SYNTAX. For such a difficult task, we have achieved a solid coefficient of determination R2 of 0.51 in score predictions.

Agricultural applications such as yield prediction, precision agriculture and automated harvesting need systems able to infer the crop state from low-cost sensing devices. Proximal sensing using affordable cameras combined with computer vision has seen a promising alternative, strengthened after the advent of convolutional neural networks (CNNs) as an alternative for challenging pattern recognition problems in natural images. Considering fruit growing monitoring and automation, a fundamental problem is the detection, segmentation and counting of individual fruits in orchards. Here we show that for wine grapes, a crop presenting large variability in shape, color, size and compactness, grape clusters can be successfully detected, segmented and tracked using state-of-the-art CNNs. In a test set containing 408 grape clusters from images taken on a trellis-system based vineyard, we have reached an F 1 -score up to 0.91 for instance segmentation, a fine separation of each cluster from other structures in the image that allows a more accurate assessment of fruit size and shape. We have also shown as clusters can be identified and tracked along video sequences recording orchard rows. We also present a public dataset containing grape clusters properly annotated in 300 images and a novel annotation methodology for segmentation of complex objects in natural images. The presented pipeline for annotation, training, evaluation and tracking of agricultural patterns in images can be replicated for different crops and production systems. It can be employed in the development of sensing components for several agricultural and environmental applications.

High-dimensional datasets require effective feature selection to improve predictive performance, interpretability, and robustness. We propose and evaluate feature selection methods for tabular datasets based on Kolmogorov-Arnold networks (KANs), which parameterize feature transformations through splines, enabling direct access to interpretable importance measures. We introduce four KAN-based selectors (KAN-L1, KAN-L2, KAN-SI, KAN-KO) and compare them against classical baselines (LASSO, Random Forest, Mutual Information, SVM-RFE) across multiple classification and regression tabular dataset benchmarks. Average (over three retention levels: 20\%, 40\%, and 60\%) F1 scores and R^2 score results reveal that KAN-based selectors, particularly KAN-L2, KAN-L1, KAN-SI, and KAN-KO, are competitive with and sometimes superior to classical baselines in structured and synthetic datasets. However, KAN-L1 is often too aggressive in regression, removing useful features, while KAN-L2 underperforms in classification, where simple coefficient shrinkage misses complex feature interactions. KAN-L2 and KAN-SI provide robust performance on noisy regression datasets and heterogeneous datasets, aligning closely with ensemble predictors. In classification tasks, KAN selectors such as KAN-L1, KAN-KO, and KAN-SI sometimes surpass the other selectors by eliminating redundancy, particularly in high-dimensional multi-class data. Overall, our findings demonstrate that KAN-based feature selection provides a powerful and interpretable alternative to traditional methods, capable of uncovering nonlinear and multivariate feature relevance beyond sparsity or impurity-based measures.

While text-to-visual models now produce photo-realistic images and videos, they struggle with compositional text prompts involving attributes, relationships, and higher-order reasoning such as logic and comparison. In this work, we conduct an extensive human study on GenAI-Bench to evaluate the performance of leading image and video generation models in various aspects of compositional text-to-visual generation. We also compare automated evaluation metrics against our collected human ratings and find that VQAScore -- a metric measuring the likelihood that a VQA model views an image as accurately depicting the prompt -- significantly outperforms previous metrics such as CLIPScore. In addition, VQAScore can improve generation in a black-box manner (without finetuning) via simply ranking a few (3 to 9) candidate images. Ranking by VQAScore is 2x to 3x more effective than other scoring methods like PickScore, HPSv2, and ImageReward at improving human alignment ratings for DALL-E 3 and Stable Diffusion, especially on compositional prompts that require advanced visio-linguistic reasoning. We will release a new GenAI-Rank benchmark with over 40,000 human ratings to evaluate scoring metrics on ranking images generated from the same prompt. Lastly, we discuss promising areas for improvement in VQAScore, such as addressing fine-grained visual details. We will release all human ratings (over 80,000) to facilitate scientific benchmarking of both generative models and automated metrics.

Modern ML systems ingest data aggregated from diverse sources, such as synthetic, human-annotated, and live customer traffic. Understanding which examples are important to the performance of a learning algorithm is crucial for efficient model training. Recently, a growing body of literature has given rise to various "influence scores," which use training artifacts such as model confidence or checkpointed gradients to identify important subsets of data. However, these methods have primarily been developed in computer vision settings, and it remains unclear how well they generalize to language-based tasks using pretrained models. In this paper, we explore the applicability of influence scores in language classification tasks. We evaluate a diverse subset of these scores on the SNLI dataset by quantifying accuracy changes in response to pruning training data through random and influence-score-based sampling. We then stress-test one of the scores -- "variance of gradients" (VoG) from Agarwal et al. (2022) -- in an NLU model stack that was exposed to dynamic user speech patterns in a voice assistant type of setting. Our experiments demonstrate that in many cases, encoder-based language models can be finetuned on roughly 50% of the original data without degradation in performance metrics. Along the way, we summarize lessons learned from applying out-of-the-box implementations of influence scores, quantify the effects of noisy and class-imbalanced data, and offer recommendations on score-based sampling for better accuracy and training efficiency.

While Multimodal Large Language Models (MLLMs) excel at general vision-language tasks, visuospatial cognition - reasoning about spatial layouts, relations, and dynamics - remains a significant challenge. Existing models often lack the necessary architectural components and specialized training data for fine-grained spatial understanding. We introduce ViCA2 (Visuospatial Cognitive Assistant 2), a novel MLLM designed to enhance spatial reasoning. ViCA2 features a dual vision encoder architecture integrating SigLIP for semantics and Hiera for spatial structure, coupled with a token ratio control mechanism for efficiency. We also developed ViCA-322K, a new large-scale dataset with over 322,000 spatially grounded question-answer pairs for targeted instruction tuning. On the challenging VSI-Bench benchmark, our ViCA2-7B model achieves a state-of-the-art average score of 56.8, significantly surpassing larger open-source models (e.g., LLaVA-NeXT-Video-72B, 40.9) and leading proprietary models (Gemini-1.5 Pro, 45.4). This demonstrates the effectiveness of our approach in achieving strong visuospatial intelligence with a compact model. We release ViCA2, its codebase, and the ViCA-322K dataset to facilitate further research.

Recent advances in instruction-guided image editing underscore the need for effective automated evaluation. While Vision-Language Models (VLMs) have been explored as judges, open-source models struggle with alignment, and proprietary models lack transparency and cost efficiency. Additionally, no public training datasets exist to fine-tune open-source VLMs, only small benchmarks with diverse evaluation schemes. To address this, we introduce ADIEE, an automated dataset creation approach which is then used to train a scoring model for instruction-guided image editing evaluation. We generate a large-scale dataset with over 100K samples and use it to fine-tune a LLaVA-NeXT-8B model modified to decode a numeric score from a custom token. The resulting scorer outperforms all open-source VLMs and Gemini-Pro 1.5 across all benchmarks, achieving a 0.0696 (+17.24%) gain in score correlation with human ratings on AURORA-Bench, and improving pair-wise comparison accuracy by 4.03% (+7.21%) on GenAI-Bench and 4.75% (+9.35%) on AURORA-Bench, respectively, compared to the state-of-the-art. The scorer can act as a reward model, enabling automated best edit selection and model fine-tuning. Notably, the proposed scorer can boost MagicBrush model's average evaluation score on ImagenHub from 5.90 to 6.43 (+8.98%). Our code and models are available at https://github.com/SherryXTChen/ADIEE.git.

Machine unlearning in Vision-Language Models (VLMs) is required for compliance with the General Data Protection Regulation (GDPR), yet current evaluation practices are inconsistent. We present the first systematic study of metric reliability in multimodal unlearning. Five standard metrics, Forget Accuracy (FA), Retain Accuracy (RA), Membership Inference Attack (MIA), Activation Distance (AD), and JS divergence (JS), yield conflicting method rankings across three VQA benchmarks (MLLMU-Bench, UnLOK-VQA, MMUBench). Kendall tau analysis over 36 unlearned LLaVA-1.5-7B models reveals two opposing clusters, {FA, RA, MIA} and {AD, JS}, with tau_FA_AD = -0.26, reproduced on BLIP-2 OPT-2.7B. Agreement is lower in multimodal VQA (average tau = 0.086) than in unimodal classification (average tau = 0.158; difference = 0.072), indicating that dual image-and-text pathways amplify inconsistency. We introduce the Unified Quality Score (UQS), a composite metric with weights derived from each metric's Spearman correlation with the oracle distance d(M_hat, M_star), where M_star is the oracle model retrained only on the retain set. RA shows the strongest reliability (rho = 0.484, p = 0.003), while FA is negatively correlated (rho = -0.418, p = 0.011). UQS yields stable rankings under 100 random weight perturbations (tau = 0.647 +- 0.262). We release the benchmark, 36 checkpoints, and an interactive leaderboard. Code and pre-computed results are available at https://github.com/neurips26/UnifiedUnl.

Understanding causal narratives communicated in clinical notes can help make strides towards personalized healthcare. Extracted causal information from clinical notes can be combined with structured EHR data such as patients' demographics, diagnoses, and medications. This will enhance healthcare providers' ability to identify aspects of a patient's story communicated in the clinical notes and help make more informed decisions. In this work, we propose annotation guidelines, develop an annotated corpus and provide baseline scores to identify types and direction of causal relations between a pair of biomedical concepts in clinical notes; communicated implicitly or explicitly, identified either in a single sentence or across multiple sentences. We annotate a total of 2714 de-identified examples sampled from the 2018 n2c2 shared task dataset and train four different language model based architectures. Annotation based on our guidelines achieved a high inter-annotator agreement i.e. Fleiss' kappa (kappa) score of 0.72, and our model for identification of causal relations achieved a macro F1 score of 0.56 on the test data. The high inter-annotator agreement for clinical text shows the quality of our annotation guidelines while the provided baseline F1 score sets the direction for future research towards understanding narratives in clinical texts.