Daily Papers

Protein-ligand binding affinity prediction is essential for drug discovery and toxicity assessment. While machine learning (ML) promises fast and accurate predictions, its progress is constrained by the availability of reliable data. In contrast, physics-based methods such as absolute binding free energy perturbation (AB-FEP) deliver high accuracy but are computationally prohibitive for high-throughput applications. To bridge this gap, we introduce ToxBench, the first large-scale AB-FEP dataset designed for ML development and focused on a single pharmaceutically critical target, Human Estrogen Receptor Alpha (ERalpha). ToxBench contains 8,770 ERalpha-ligand complex structures with binding free energies computed via AB-FEP with a subset validated against experimental affinities at 1.75 kcal/mol RMSE, along with non-overlapping ligand splits to assess model generalizability. Using ToxBench, we further benchmark state-of-the-art ML methods, and notably, our proposed DualBind model, which employs a dual-loss framework to effectively learn the binding energy function. The benchmark results demonstrate the superior performance of DualBind and the potential of ML to approximate AB-FEP at a fraction of the computational cost.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

Multi-attribution learning (MAL), which enhances model performance by learning from conversion labels yielded by multiple attribution mechanisms, has emerged as a promising learning paradigm for conversion rate (CVR) prediction. However, the conversion labels in public CVR datasets are generated by a single attribution mechanism, hindering the development of MAL approaches. To address this data gap, we establish the Multi-Attribution Benchmark (MAC), the first public CVR dataset featuring labels from multiple attribution mechanisms. Besides, to promote reproducible research on MAL, we develop PyMAL, an open-source library covering a wide array of baseline methods. We conduct comprehensive experimental analyses on MAC and reveal three key insights: (1) MAL brings consistent performance gains across different attribution settings, especially for users featuring long conversion paths. (2) The performance growth scales up with objective complexity in most settings; however, when predicting first-click conversion targets, simply adding auxiliary objectives is counterproductive, underscoring the necessity of careful selection of auxiliary objectives. (3) Two architectural design principles are paramount: first, to fully learn the multi-attribution knowledge, and second, to fully leverage this knowledge to serve the main task. Motivated by these findings, we propose Mixture of Asymmetric Experts (MoAE), an effective MAL approach incorporating multi-attribution knowledge learning and main task-centric knowledge utilization. Experiments on MAC show that MoAE substantially surpasses the existing state-of-the-art MAL method. We believe that our benchmark and insights will foster future research in the MAL field. Our MAC benchmark and the PyMAL algorithm library are publicly available at https://github.com/alimama-tech/PyMAL.

In many jurisdictions, the excessive workload of courts leads to high delays. Suitable predictive AI models can assist legal professionals in their work, and thus enhance and speed up the process. So far, Legal Judgment Prediction (LJP) datasets have been released in English, French, and Chinese. We publicly release a multilingual (German, French, and Italian), diachronic (2000-2020) corpus of 85K cases from the Federal Supreme Court of Switzerland (FSCS). We evaluate state-of-the-art BERT-based methods including two variants of BERT that overcome the BERT input (text) length limitation (up to 512 tokens). Hierarchical BERT has the best performance (approx. 68-70% Macro-F1-Score in German and French). Furthermore, we study how several factors (canton of origin, year of publication, text length, legal area) affect performance. We release both the benchmark dataset and our code to accelerate future research and ensure reproducibility.

Social media popularity prediction task aims to predict the popularity of posts on social media platforms, which has a positive driving effect on application scenarios such as content optimization, digital marketing and online advertising. Though many studies have made significant progress, few of them pay much attention to the integration between popularity prediction with temporal alignment. In this paper, with exploring YouTube's multilingual and multi-modal content, we construct a new social media temporal popularity prediction benchmark, namely SMTPD, and suggest a baseline framework for temporal popularity prediction. Through data analysis and experiments, we verify that temporal alignment and early popularity play crucial roles in social media popularity prediction for not only deepening the understanding of temporal dynamics of popularity in social media but also offering a suggestion about developing more effective prediction models in this field. Code is available at https://github.com/zhuwei321/SMTPD.

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.

In industrial recommender systems, conversion rate (CVR) is widely used for traffic allocation, but it fails to fully reflect recommendation effectiveness because it ignores refund behavior. To better capture true user satisfaction and business value, net conversion rate (NetCVR), defined as the probability that a clicked item is purchased and not refunded, has been proposed.Unlike CVR, NetCVR prediction involves a more complex multi-stage cascaded delayed feedback process. The two cascaded delays from click to conversion and from conversion to refund have opposite effects, making traditional CVR modeling methods inapplicable. Moreover, the lack of open-source datasets and online continuous training schemes further hinders progress in this area.To address these challenges, we introduce CASCADE (Cascaded Sequences of Conversion and Delayed Refund), the first large-scale open dataset derived from the Taobao app for online continuous NetCVR prediction. Through an in-depth analysis of CASCADE, we identify three key insights: (1) NetCVR exhibits strong temporal dynamics, necessitating online continuous modeling; (2) cascaded modeling of CVR and refund rate outperforms direct NetCVR modeling; and (3) delay time, which correlates with both CVR and refund rate, is an important feature for NetCVR prediction.Based on these insights, we propose TESLA, a continuous NetCVR modeling framework featuring a CVR-refund-rate cascaded architecture, stage-wise debiasing, and a delay-time-aware ranking loss. Extensive experiments demonstrate that TESLA consistently outperforms state-of-the-art methods on CASCADE, achieving absolute improvements of 12.41 percent in RI-AUC and 14.94 percent in RI-PRAUC on NetCVR prediction. The code and dataset are publicly available at https://github.com/alimama-tech/NetCVR.

Maritime vessel maneuvers, characterized by their inherent complexity and indeterminacy, requires vessel trajectory prediction system capable of modeling the multi-modality nature of future motion states. Conventional stochastic trajectory prediction methods utilize latent variables to represent the multi-modality of vessel motion, however, tends to overlook the complexity and dynamics inherent in maritime behavior. In contrast, we explicitly simulate the transition of vessel motion from uncertainty towards a state of certainty, effectively handling future indeterminacy in dynamic scenes. In this paper, we present a novel framework (DiffuTraj) to conceptualize the trajectory prediction task as a guided reverse process of motion pattern uncertainty diffusion, in which we progressively remove uncertainty from maritime regions to delineate the intended trajectory. Specifically, we encode the previous states of the target vessel, vessel-vessel interactions, and the environment context as guiding factors for trajectory generation. Subsequently, we devise a transformer-based conditional denoiser to capture spatio-temporal dependencies, enabling the generation of trajectories better aligned for particular maritime environment. Comprehensive experiments on vessel trajectory prediction benchmarks demonstrate the superiority of our method.

Graph neural networks achieve high accuracy in link prediction by jointly leveraging graph topology and node attributes. Topology, however, is represented indirectly; state-of-the-art methods based on subgraph classification label nodes with distance to the target link, so that, although topological information is present, it is tempered by pooling. This makes it challenging to leverage features like loops and motifs associated with network formation mechanisms. We propose a link prediction algorithm based on a new pooling scheme called WalkPool. WalkPool combines the expressivity of topological heuristics with the feature-learning ability of neural networks. It summarizes a putative link by random walk probabilities of adjacent paths. Instead of extracting transition probabilities from the original graph, it computes the transition matrix of a "predictive" latent graph by applying attention to learned features; this may be interpreted as feature-sensitive topology fingerprinting. WalkPool can leverage unsupervised node features or be combined with GNNs and trained end-to-end. It outperforms state-of-the-art methods on all common link prediction benchmarks, both homophilic and heterophilic, with and without node attributes. Applying WalkPool to a set of unsupervised GNNs significantly improves prediction accuracy, suggesting that it may be used as a general-purpose graph pooling scheme.

Gaze behaviors such as eye-contact or shared attention are important markers for diagnosing developmental disorders in children. While previous studies have looked at some of these elements, the analysis is usually performed on private datasets and is restricted to lab settings. Furthermore, all publicly available gaze target prediction benchmarks mostly contain instances of adults, which makes models trained on them less applicable to scenarios with young children. In this paper, we propose the first study for predicting the gaze target of children and interacting adults. To this end, we introduce the ChildPlay dataset: a curated collection of short video clips featuring children playing and interacting with adults in uncontrolled environments (e.g. kindergarten, therapy centers, preschools etc.), which we annotate with rich gaze information. We further propose a new model for gaze target prediction that is geometrically grounded by explicitly identifying the scene parts in the 3D field of view (3DFoV) of the person, leveraging recent geometry preserving depth inference methods. Our model achieves state of the art results on benchmark datasets and ChildPlay. Furthermore, results show that looking at faces prediction performance on children is much worse than on adults, and can be significantly improved by fine-tuning models using child gaze annotations. Our dataset and models will be made publicly available.

We introduce a novel generative model for video prediction based on latent flow matching, an efficient alternative to diffusion-based models. In contrast to prior work, we keep the high costs of modeling the past during training and inference at bay by conditioning only on a small random set of past frames at each integration step of the image generation process. Moreover, to enable the generation of high-resolution videos and to speed up the training, we work in the latent space of a pretrained VQGAN. Finally, we propose to approximate the initial condition of the flow ODE with the previous noisy frame. This allows to reduce the number of integration steps and hence, speed up the sampling at inference time. We call our model Random frame conditioned flow Integration for VidEo pRediction, or, in short, RIVER. We show that RIVER achieves superior or on par performance compared to prior work on common video prediction benchmarks, while requiring an order of magnitude fewer computational resources.

Training deep learning models for semantic occupancy prediction is challenging due to factors such as a large number of occupancy cells, severe occlusion, limited visual cues, complicated driving scenarios, etc. Recent methods often adopt transformer-based architectures given their strong capability in learning input-conditioned weights and long-range relationships. However, transformer-based networks are notorious for their quadratic computation complexity, seriously undermining their efficacy and deployment in semantic occupancy prediction. Inspired by the global modeling and linear computation complexity of the Mamba architecture, we present the first Mamba-based network for semantic occupancy prediction, termed OccMamba. Specifically, we first design the hierarchical Mamba module and local context processor to better aggregate global and local contextual information, respectively. Besides, to relieve the inherent domain gap between the linguistic and 3D domains, we present a simple yet effective 3D-to-1D reordering scheme, i.e., height-prioritized 2D Hilbert expansion. It can maximally retain the spatial structure of 3D voxels as well as facilitate the processing of Mamba blocks. Endowed with the aforementioned designs, our OccMamba is capable of directly and efficiently processing large volumes of dense scene grids, achieving state-of-the-art performance across three prevalent occupancy prediction benchmarks, including OpenOccupancy, SemanticKITTI, and SemanticPOSS. Notably, on OpenOccupancy, our OccMamba outperforms the previous state-of-the-art Co-Occ by 5.1% IoU and 4.3% mIoU, respectively. Our implementation is open-sourced and available at: https://github.com/USTCLH/OccMamba.

Predicting future trajectories of surrounding agents is essential for safety-critical autonomous driving. Most existing work focuses on predicting marginal trajectories for each agent independently. However, it has rarely been explored in predicting joint trajectories for interactive agents. In this work, we propose Bi-level Future Fusion (BiFF) to explicitly capture future interactions between interactive agents. Concretely, BiFF fuses the high-level future intentions followed by low-level future behaviors. Then the polyline-based coordinate is specifically designed for multi-agent prediction to ensure data efficiency, frame robustness, and prediction accuracy. Experiments show that BiFF achieves state-of-the-art performance on the interactive prediction benchmark of Waymo Open Motion Dataset.

We present CoDEx, a set of knowledge graph completion datasets extracted from Wikidata and Wikipedia that improve upon existing knowledge graph completion benchmarks in scope and level of difficulty. In terms of scope, CoDEx comprises three knowledge graphs varying in size and structure, multilingual descriptions of entities and relations, and tens of thousands of hard negative triples that are plausible but verified to be false. To characterize CoDEx, we contribute thorough empirical analyses and benchmarking experiments. First, we analyze each CoDEx dataset in terms of logical relation patterns. Next, we report baseline link prediction and triple classification results on CoDEx for five extensively tuned embedding models. Finally, we differentiate CoDEx from the popular FB15K-237 knowledge graph completion dataset by showing that CoDEx covers more diverse and interpretable content, and is a more difficult link prediction benchmark. Data, code, and pretrained models are available at https://bit.ly/2EPbrJs.

Foundation Models (FMs) trained on Electronic Health Records (EHRs) have achieved state-of-the-art results on numerous clinical prediction tasks. However, most existing EHR FMs have context windows of <1k tokens. This prevents them from modeling full patient EHRs which can exceed 10k's of events. Recent advancements in subquadratic long-context architectures (e.g., Mamba) offer a promising solution. However, their application to EHR data has not been well-studied. We address this gap by presenting the first systematic evaluation of the effect of context length on modeling EHR data. We find that longer context models improve predictive performance -- our Mamba-based model surpasses the prior state-of-the-art on 9/14 tasks on the EHRSHOT prediction benchmark. For clinical applications, however, model performance alone is insufficient -- robustness to the unique properties of EHR is crucial. Thus, we also evaluate models across three previously underexplored properties of EHR data: (1) the prevalence of "copy-forwarded" diagnoses which creates artificial repetition of tokens within EHR sequences; (2) the irregular time intervals between EHR events which can lead to a wide range of timespans within a context window; and (3) the natural increase in disease complexity over time which makes later tokens in the EHR harder to predict than earlier ones. Stratifying our EHRSHOT results, we find that higher levels of each property correlate negatively with model performance, but that longer context models are more robust to more extreme levels of these properties. Our work highlights the potential for using long-context architectures to model EHR data, and offers a case study for identifying new challenges in modeling sequential data motivated by domains outside of natural language. We release our models and code at: https://github.com/som-shahlab/long_context_clues

Knowledge about the hidden factors that determine particular system dynamics is crucial for both explaining them and pursuing goal-directed interventions. Inferring these factors from time series data without supervision remains an open challenge. Here, we focus on spatiotemporal processes, including wave propagation and weather dynamics, for which we assume that universal causes (e.g. physics) apply throughout space and time. A recently introduced DIstributed SpatioTemporal graph Artificial Neural network Architecture (DISTANA) is used and enhanced to learn such processes, requiring fewer parameters and achieving significantly more accurate predictions compared to temporal convolutional neural networks and other related approaches. We show that DISTANA, when combined with a retrospective latent state inference principle called active tuning, can reliably derive location-respective hidden causal factors. In a current weather prediction benchmark, DISTANA infers our planet's land-sea mask solely by observing temperature dynamics and, meanwhile, uses the self inferred information to improve its own future temperature predictions.

Existing emotion prediction benchmarks contain coarse emotion labels which do not consider the diversity of emotions that an image and text can elicit in humans due to various reasons. Learning diverse reactions to multimodal content is important as intelligent machines take a central role in generating and delivering content to society. To address this gap, we propose Socratis, a societal reactions benchmark, where each image-caption (IC) pair is annotated with multiple emotions and the reasons for feeling them. Socratis contains 18K free-form reactions for 980 emotions on 2075 image-caption pairs from 5 widely-read news and image-caption (IC) datasets. We benchmark the capability of state-of-the-art multimodal large language models to generate the reasons for feeling an emotion given an IC pair. Based on a preliminary human study, we observe that humans prefer human-written reasons over 2 times more often than machine-generated ones. This shows our task is harder than standard generation tasks because it starkly contrasts recent findings where humans cannot tell apart machine vs human-written news articles, for instance. We further see that current captioning metrics based on large vision-language models also fail to correlate with human preferences. We hope that these findings and our benchmark will inspire further research on training emotionally aware models.

Temporal hypergraphs provide a powerful paradigm for modeling time-dependent, higher-order interactions in complex systems. Representation learning for hypergraphs is essential for extracting patterns of the higher-order interactions that are critically important in real-world problems in social network analysis, neuroscience, finance, etc. However, existing methods are typically designed only for specific tasks or static hypergraphs. We present CAT-Walk, an inductive method that learns the underlying dynamic laws that govern the temporal and structural processes underlying a temporal hypergraph. CAT-Walk introduces a temporal, higher-order walk on hypergraphs, SetWalk, that extracts higher-order causal patterns. CAT-Walk uses a novel adaptive and permutation invariant pooling strategy, SetMixer, along with a set-based anonymization process that hides the identity of hyperedges. Finally, we present a simple yet effective neural network model to encode hyperedges. Our evaluation on 10 hypergraph benchmark datasets shows that CAT-Walk attains outstanding performance on temporal hyperedge prediction benchmarks in both inductive and transductive settings. It also shows competitive performance with state-of-the-art methods for node classification. (https://github.com/ubc-systopia/CATWalk)

Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for crystal modeling built around two simple inductive biases. The first is Subatomic Tokenization, a compact chemically structured atom representation that replaces high-dimensional one-hot encodings and is better suited to continuous diffusion. The second is the Geometry Enhancement Module (GEM), which injects periodic minimum-image pair geometry directly into attention through additive geometric biases. Together, these components preserve the simplicity and efficiency of a standard Transformer while making it better matched to the structure of crystalline materials. Crystalite achieves state-of-the-art results on crystal structure prediction benchmarks, and de novo generation performance, attaining the best S.U.N. discovery score among the evaluated baselines while sampling substantially faster than geometry-heavy alternatives.

Molecular representations are inherently task-dependent, yet most pre-trained molecular encoders are not. Task conditioning promises representations that reorganize based on task descriptions, but existing approaches rely on expensive labeled data. We show that weak supervision on programmatically derived molecular motifs is sufficient. Our Adaptive Chemical Embedding Model (ACE-Mol) learns from hundreds of motifs paired with natural language descriptors that are cheap to compute, trivial to scale. Conventional encoders slowly search the embedding space for task-relevant structure, whereas ACE-Mol immediately aligns its representations with the task. ACE-Mol achieves state-of-the-art performance across molecular property prediction benchmarks with interpretable, chemically meaningful representations.

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already been described in the literature. These models learn a message passing algorithm and aggregation procedure to compute a function of their entire input graph. At this point, the next step is to find a particularly effective variant of this general approach and apply it to chemical prediction benchmarks until we either solve them or reach the limits of the approach. In this paper, we reformulate existing models into a single common framework we call Message Passing Neural Networks (MPNNs) and explore additional novel variations within this framework. Using MPNNs we demonstrate state of the art results on an important molecular property prediction benchmark; these results are strong enough that we believe future work should focus on datasets with larger molecules or more accurate ground truth labels.

Constructing states from sequences of observations is an important component of reinforcement learning agents. One solution for state construction is to use recurrent neural networks. Back-propagation through time (BPTT), and real-time recurrent learning (RTRL) are two popular gradient-based methods for recurrent learning. BPTT requires complete trajectories of observations before it can compute the gradients and is unsuitable for online updates. RTRL can do online updates but scales poorly to large networks. In this paper, we propose two constraints that make RTRL scalable. We show that by either decomposing the network into independent modules or learning the network in stages, we can make RTRL scale linearly with the number of parameters. Unlike prior scalable gradient estimation algorithms, such as UORO and Truncated-BPTT, our algorithms do not add noise or bias to the gradient estimate. Instead, they trade off the functional capacity of the network for computationally efficient learning. We demonstrate the effectiveness of our approach over Truncated-BPTT on a prediction benchmark inspired by animal learning and by doing policy evaluation of pre-trained policies for Atari 2600 games.

Graph Neural Networks (GNNs) show promising results for graph tasks. However, existing GNNs' generalization ability will degrade when there exist distribution shifts between testing and training graph data. The cardinal impetus underlying the severe degeneration is that the GNNs are architected predicated upon the I.I.D assumptions. In such a setting, GNNs are inclined to leverage imperceptible statistical correlations subsisting in the training set to predict, albeit it is a spurious correlation. In this paper, we study the problem of the generalization ability of GNNs in Out-Of-Distribution (OOD) settings. To solve this problem, we propose the Learning to Reweight for Generalizable Graph Neural Network (L2R-GNN) to enhance the generalization ability for achieving satisfactory performance on unseen testing graphs that have different distributions with training graphs. We propose a novel nonlinear graph decorrelation method, which can substantially improve the out-of-distribution generalization ability and compares favorably to previous methods in restraining the over-reduced sample size. The variables of the graph representation are clustered based on the stability of the correlation, and the graph decorrelation method learns weights to remove correlations between the variables of different clusters rather than any two variables. Besides, we interpose an efficacious stochastic algorithm upon bi-level optimization for the L2R-GNN framework, which facilitates simultaneously learning the optimal weights and GNN parameters, and avoids the overfitting problem. Experimental results show that L2R-GNN greatly outperforms baselines on various graph prediction benchmarks under distribution shifts.

In recent years, the application of multimodal large language models (MLLM) in various fields has achieved remarkable success. However, as the foundation model for many downstream tasks, current MLLMs are composed of the well-known Transformer network, which has a less efficient quadratic computation complexity. To improve the efficiency of such basic models, we propose Cobra, a linear computational complexity MLLM. Specifically, Cobra integrates the efficient Mamba language model into the visual modality. Moreover, we explore and study various modal fusion schemes to create an effective multi-modal Mamba. Extensive experiments demonstrate that (1) Cobra achieves extremely competitive performance with current computationally efficient state-of-the-art methods, e.g., LLaVA-Phi, TinyLLaVA, and MobileVLM v2, and has faster speed due to Cobra's linear sequential modeling. (2) Interestingly, the results of closed-set challenging prediction benchmarks show that Cobra performs well in overcoming visual illusions and spatial relationship judgments. (3) Notably, Cobra even achieves comparable performance to LLaVA with about 43% of the number of parameters. We will make all codes of Cobra open-source and hope that the proposed method can facilitate future research on complexity problems in MLLM. Our project page is available at: https://sites.google.com/view/cobravlm.

Learning self-supervised representations that are invariant and equivariant to transformations is crucial for advancing beyond traditional visual classification tasks. However, many methods rely on predictor architectures to encode equivariance, despite evidence that architectural choices, such as capsule networks, inherently excel at learning interpretable pose-aware representations. To explore this, we introduce EquiCaps (Equivariant Capsule Network), a capsule-based approach to pose-aware self-supervision that eliminates the need for a specialised predictor for enforcing equivariance. Instead, we leverage the intrinsic pose-awareness capabilities of capsules to improve performance in pose estimation tasks. To further challenge our assumptions, we increase task complexity via multi-geometric transformations to enable a more thorough evaluation of invariance and equivariance by introducing 3DIEBench-T, an extension of a 3D object-rendering benchmark dataset. Empirical results demonstrate that EquiCaps outperforms prior state-of-the-art equivariant methods on rotation prediction, achieving a supervised-level R^2 of 0.78 on the 3DIEBench rotation prediction benchmark and improving upon SIE and CapsIE by 0.05 and 0.04 R^2, respectively. Moreover, in contrast to non-capsule-based equivariant approaches, EquiCaps maintains robust equivariant performance under combined geometric transformations, underscoring its generalisation capabilities and the promise of predictor-free capsule architectures.

In this work, we introduce a self-supervised feature representation learning framework DreamTeacher that utilizes generative networks for pre-training downstream image backbones. We propose to distill knowledge from a trained generative model into standard image backbones that have been well engineered for specific perception tasks. We investigate two types of knowledge distillation: 1) distilling learned generative features onto target image backbones as an alternative to pretraining these backbones on large labeled datasets such as ImageNet, and 2) distilling labels obtained from generative networks with task heads onto logits of target backbones. We perform extensive analyses on multiple generative models, dense prediction benchmarks, and several pre-training regimes. We empirically find that our DreamTeacher significantly outperforms existing self-supervised representation learning approaches across the board. Unsupervised ImageNet pre-training with DreamTeacher leads to significant improvements over ImageNet classification pre-training on downstream datasets, showcasing generative models, and diffusion generative models specifically, as a promising approach to representation learning on large, diverse datasets without requiring manual annotation.

Traditional AI methods often rely on task-specific model designs and training, which constrain both the scalability of model size and generalization across different tasks. Here, we introduce ChemFM, a large foundation model specifically developed for chemicals. By conducting a series of scaling experiments, we identify UniChem as the informative molecular database for pre-training the foundation model. ChemFM comprises 3 billion parameters and is pre-trained on 178 million molecules using self-supervised causal language modeling to extract generalizable molecular representations. This model can be adapted to diverse downstream chemical applications using either full-parameter or parameter-efficient fine-tuning methods. ChemFM consistently outperforms state-of-the-art task-specific AI models across all tested tasks. Notably, it achieves up to 67.48% performance improvement across 34 property prediction benchmarks, up to 33.80% reduction in mean average deviation between conditioned and actual properties of generated molecules in conditional molecular generation tasks, and up to 3.7% top-1 accuracy improvement across 4 reaction prediction datasets. Moreover, ChemFM demonstrates its superior performance in predicting antibiotic activity and cytotoxicity, highlighting its potential to advance the discovery of novel antibiotics. Furthermore, we demonstrate that, as a foundation model, ChemFM exhibits strong data efficiency, requiring significantly fewer labeled training samples to achieve state-of-the-art performance. We anticipate that ChemFM will significantly advance chemistry research by providing a foundation model capable of effectively generalizing across a broad range of tasks with minimal additional training.

Recurrent neural network (RNN) and self-attention mechanism (SAM) are the de facto methods to extract spatial-temporal information for temporal graph learning. Interestingly, we found that although both RNN and SAM could lead to a good performance, in practice neither of them is always necessary. In this paper, we propose GraphMixer, a conceptually and technically simple architecture that consists of three components: (1) a link-encoder that is only based on multi-layer perceptrons (MLP) to summarize the information from temporal links, (2) a node-encoder that is only based on neighbor mean-pooling to summarize node information, and (3) an MLP-based link classifier that performs link prediction based on the outputs of the encoders. Despite its simplicity, GraphMixer attains an outstanding performance on temporal link prediction benchmarks with faster convergence and better generalization performance. These results motivate us to rethink the importance of simpler model architecture.

Current AI-assisted protein design mainly utilizes protein sequential and structural information. Meanwhile, there exists tremendous knowledge curated by humans in the text format describing proteins' high-level properties. Yet, whether the incorporation of such text data can help protein design tasks has not been explored. To bridge this gap, we propose ProteinDT, a multi-modal framework that leverages textual descriptions for protein design. ProteinDT consists of three subsequent steps: ProteinCLAP that aligns the representation of two modalities, a facilitator that generates the protein representation from the text modality, and a decoder that generates the protein sequences from the representation. To train ProteinDT, we construct a large dataset, SwissProtCLAP, with 441K text and protein pairs. We empirically verify the effectiveness of ProteinDT from three aspects: (1) consistently superior performance on four out of six protein property prediction benchmarks; (2) over 90% accuracy for text-guided protein generation; and (3) promising results for zero-shot text-guided protein editing.

In this paper, we introduce an event-driven trading strategy that predicts stock movements by detecting corporate events from news articles. Unlike existing models that utilize textual features (e.g., bag-of-words) and sentiments to directly make stock predictions, we consider corporate events as the driving force behind stock movements and aim to profit from the temporary stock mispricing that may occur when corporate events take place. The core of the proposed strategy is a bi-level event detection model. The low-level event detector identifies events' existences from each token, while the high-level event detector incorporates the entire article's representation and the low-level detected results to discover events at the article-level. We also develop an elaborately-annotated dataset EDT for corporate event detection and news-based stock prediction benchmark. EDT includes 9721 news articles with token-level event labels as well as 303893 news articles with minute-level timestamps and comprehensive stock price labels. Experiments on EDT indicate that the proposed strategy outperforms all the baselines in winning rate, excess returns over the market, and the average return on each transaction.

Effectively modeling long spatiotemporal sequences is challenging due to the need to model complex spatial correlations and long-range temporal dependencies simultaneously. ConvLSTMs attempt to address this by updating tensor-valued states with recurrent neural networks, but their sequential computation makes them slow to train. In contrast, Transformers can process an entire spatiotemporal sequence, compressed into tokens, in parallel. However, the cost of attention scales quadratically in length, limiting their scalability to longer sequences. Here, we address the challenges of prior methods and introduce convolutional state space models (ConvSSM) that combine the tensor modeling ideas of ConvLSTM with the long sequence modeling approaches of state space methods such as S4 and S5. First, we demonstrate how parallel scans can be applied to convolutional recurrences to achieve subquadratic parallelization and fast autoregressive generation. We then establish an equivalence between the dynamics of ConvSSMs and SSMs, which motivates parameterization and initialization strategies for modeling long-range dependencies. The result is ConvS5, an efficient ConvSSM variant for long-range spatiotemporal modeling. ConvS5 significantly outperforms Transformers and ConvLSTM on a long horizon Moving-MNIST experiment while training 3X faster than ConvLSTM and generating samples 400X faster than Transformers. In addition, ConvS5 matches or exceeds the performance of state-of-the-art methods on challenging DMLab, Minecraft and Habitat prediction benchmarks and enables new directions for modeling long spatiotemporal sequences.

The rise of deep neural networks offers new opportunities in optimizing recommender systems. However, optimizing recommender systems using deep neural networks requires delicate architecture fabrication. We propose NASRec, a paradigm that trains a single supernet and efficiently produces abundant models/sub-architectures by weight sharing. To overcome the data multi-modality and architecture heterogeneity challenges in the recommendation domain, NASRec establishes a large supernet (i.e., search space) to search the full architectures. The supernet incorporates versatile choice of operators and dense connectivity to minimize human efforts for finding priors. The scale and heterogeneity in NASRec impose several challenges, such as training inefficiency, operator-imbalance, and degraded rank correlation. We tackle these challenges by proposing single-operator any-connection sampling, operator-balancing interaction modules, and post-training fine-tuning. Our crafted models, NASRecNet, show promising results on three Click-Through Rates (CTR) prediction benchmarks, indicating that NASRec outperforms both manually designed models and existing NAS methods with state-of-the-art performance. Our work is publicly available at https://github.com/facebookresearch/NasRec.

Contrastive Language-Image Pre-training (CLIP) excels in global alignment with language but exhibits limited sensitivity to spatial information, leading to strong performance in zero-shot classification tasks but underperformance in tasks requiring precise spatial understanding. Recent approaches have introduced Region-Language Alignment (RLA) to enhance CLIP's performance in dense multimodal tasks by aligning regional visual representations with corresponding text inputs. However, we find that CLIP ViTs fine-tuned with RLA suffer from notable loss in spatial awareness, which is crucial for dense prediction tasks. To address this, we propose the Spatial Correlation Distillation (SCD) framework, which preserves CLIP's inherent spatial structure and mitigates the above degradation. To further enhance spatial correlations, we introduce a lightweight Refiner that extracts refined correlations directly from CLIP before feeding them into SCD, based on an intriguing finding that CLIP naturally captures high-quality dense features. Together, these components form a robust distillation framework that enables CLIP ViTs to integrate both visual-language and visual-centric improvements, achieving state-of-the-art results across various open-vocabulary dense prediction benchmarks.

The recent advancements in Deep Learning (DL) research have notably influenced the finance sector. We examine the robustness and generalizability of fifteen state-of-the-art DL models focusing on Stock Price Trend Prediction (SPTP) based on Limit Order Book (LOB) data. To carry out this study, we developed LOBCAST, an open-source framework that incorporates data preprocessing, DL model training, evaluation and profit analysis. Our extensive experiments reveal that all models exhibit a significant performance drop when exposed to new data, thereby raising questions about their real-world market applicability. Our work serves as a benchmark, illuminating the potential and the limitations of current approaches and providing insight for innovative solutions.

Personality and demographics are important variables in social sciences, while in NLP they can aid in interpretability and removal of societal biases. However, datasets with both personality and demographic labels are scarce. To address this, we present PANDORA, the first large-scale dataset of Reddit comments labeled with three personality models (including the well-established Big 5 model) and demographics (age, gender, and location) for more than 10k users. We showcase the usefulness of this dataset on three experiments, where we leverage the more readily available data from other personality models to predict the Big 5 traits, analyze gender classification biases arising from psycho-demographic variables, and carry out a confirmatory and exploratory analysis based on psychological theories. Finally, we present benchmark prediction models for all personality and demographic variables.

Monocular depth estimation has drawn widespread attention from the vision community due to its broad applications. In this paper, we propose a novel physics (geometry)-driven deep learning framework for monocular depth estimation by assuming that 3D scenes are constituted by piece-wise planes. Particularly, we introduce a new normal-distance head that outputs pixel-level surface normal and plane-to-origin distance for deriving depth at each position. Meanwhile, the normal and distance are regularized by a developed plane-aware consistency constraint. We further integrate an additional depth head to improve the robustness of the proposed framework. To fully exploit the strengths of these two heads, we develop an effective contrastive iterative refinement module that refines depth in a complementary manner according to the depth uncertainty. Extensive experiments indicate that the proposed method exceeds previous state-of-the-art competitors on the NYU-Depth-v2, KITTI and SUN RGB-D datasets. Notably, it ranks 1st among all submissions on the KITTI depth prediction online benchmark at the submission time.

Processing information on 3D objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using rotation-equivariant operations. However, contrary to images, graphs generally have irregular topology. This makes it challenging to define a rotation-equivariant convolution operation on these structures. In this work, we propose Spherical Graph Convolutional Network (S-GCN) that processes 3D models of proteins represented as molecular graphs. In a protein molecule, individual amino acids have common topological elements. This allows us to unambiguously associate each amino acid with a local coordinate system and construct rotation-equivariant spherical filters that operate on angular information between graph nodes. Within the framework of the protein model quality assessment problem, we demonstrate that the proposed spherical convolution method significantly improves the quality of model assessment compared to the standard message-passing approach. It is also comparable to state-of-the-art methods, as we demonstrate on Critical Assessment of Structure Prediction (CASP) benchmarks. The proposed technique operates only on geometric features of protein 3D models. This makes it universal and applicable to any other geometric-learning task where the graph structure allows constructing local coordinate systems.

CPU performance prediction, which involves forecasting the performance scores of a CPU based on its hardware characteristics during its operation, is a critical technology for computational system design and resource management in the big data era. However, this research field currently faces two significant challenges. First, collecting real-world data is challenging due to the wide variety of CPU products on the market and the highly specialized nature of relevant hardware characteristics. In the research process, this field lacks a standard dataset with unified hardware characteristics, wide data coverage, and comprehensive benchmarks. Second, existing methods based on hardware simulation models or machine learning exhibit notable shortcomings, such as lengthy simulation test cycles and low prediction accuracy. To bridge these gaps, we first collect, preprocess, and standardize historical data from the 4th Generation Intel Xeon Scalable Processors across multiple benchmark suites to create a new dataset, named PerfCastDB. Subsequently, we design a deep learning based model called Nova CPU Performance Predictor (NCPP) as the baseline for this new dataset. The NCPP network is designed based on group attention mechanism. It effectively quantifies the implicit relationships between hardware characteristics within and across groups and comprehensively models the impact of various hardware characteristics on CPU performance prediction. We conduct comparative experiments using the proposed PerfCastDB dataset. Compared to existing approaches, NCPP achieves superior evaluation results, demonstrating its effectiveness. Furthermore, we have open-sourced part of the dataset and the NCPP network code to facilitate subsequent research. The resources can be accessed at https://github.com/xiaoman-liu/NCPP.

Amid the expanding use of pre-training data, the phenomenon of benchmark dataset leakage has become increasingly prominent, exacerbated by opaque training processes and the often undisclosed inclusion of supervised data in contemporary Large Language Models (LLMs). This issue skews benchmark effectiveness and fosters potentially unfair comparisons, impeding the field's healthy development. To address this, we introduce a detection pipeline utilizing Perplexity and N-gram accuracy, two simple and scalable metrics that gauge a model's prediction precision on benchmark, to identify potential data leakages. By analyzing 31 LLMs under the context of mathematical reasoning, we reveal substantial instances of training even test set misuse, resulting in potentially unfair comparisons. These findings prompt us to offer several recommendations regarding model documentation, benchmark setup, and future evaluations. Notably, we propose the "Benchmark Transparency Card" to encourage clear documentation of benchmark utilization, promoting transparency and healthy developments of LLMs. we have made our leaderboard, pipeline implementation, and model predictions publicly available, fostering future research.

Video prediction is a challenging task. The quality of video frames from current state-of-the-art (SOTA) generative models tends to be poor and generalization beyond the training data is difficult. Furthermore, existing prediction frameworks are typically not capable of simultaneously handling other video-related tasks such as unconditional generation or interpolation. In this work, we devise a general-purpose framework called Masked Conditional Video Diffusion (MCVD) for all of these video synthesis tasks using a probabilistic conditional score-based denoising diffusion model, conditioned on past and/or future frames. We train the model in a manner where we randomly and independently mask all the past frames or all the future frames. This novel but straightforward setup allows us to train a single model that is capable of executing a broad range of video tasks, specifically: future/past prediction -- when only future/past frames are masked; unconditional generation -- when both past and future frames are masked; and interpolation -- when neither past nor future frames are masked. Our experiments show that this approach can generate high-quality frames for diverse types of videos. Our MCVD models are built from simple non-recurrent 2D-convolutional architectures, conditioning on blocks of frames and generating blocks of frames. We generate videos of arbitrary lengths autoregressively in a block-wise manner. Our approach yields SOTA results across standard video prediction and interpolation benchmarks, with computation times for training models measured in 1-12 days using le 4 GPUs. Project page: https://mask-cond-video-diffusion.github.io ; Code : https://github.com/voletiv/mcvd-pytorch

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

Plant traits such as leaf carbon content and leaf mass are essential variables in the study of biodiversity and climate change. However, conventional field sampling cannot feasibly cover trait variation at ecologically meaningful spatial scales. Machine learning represents a valuable solution for plant trait prediction across ecosystems, leveraging hyperspectral data from remote sensing. Nevertheless, trait prediction from hyperspectral data is challenged by label scarcity and substantial domain shifts (\eg across sensors, ecological distributions), requiring robust cross-domain methods. Here, we present GreenHyperSpectra, a pretraining dataset encompassing real-world cross-sensor and cross-ecosystem samples designed to benchmark trait prediction with semi- and self-supervised methods. We adopt an evaluation framework encompassing in-distribution and out-of-distribution scenarios. We successfully leverage GreenHyperSpectra to pretrain label-efficient multi-output regression models that outperform the state-of-the-art supervised baseline. Our empirical analyses demonstrate substantial improvements in learning spectral representations for trait prediction, establishing a comprehensive methodological framework to catalyze research at the intersection of representation learning and plant functional traits assessment. All code and data are available at: https://github.com/echerif18/HyspectraSSL.

We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models being generated based on sub-sampling of the same training data. The accuracy of the uncertainty prediction can be benchmarked by maximum likelihood estimation, which can also be used to correct for correlations between resampled models, and to improve the performance of the uncertainty estimation by a cross-validation procedure. In the case of sparse Gaussian Process Regression models, this resampled estimator can be evaluated at negligible cost. We demonstrate the reliability of these estimates for the prediction of molecular energetics, and for the estimation of nuclear chemical shieldings in molecular crystals. Extension to estimate the uncertainty in energy differences, forces, or other correlated predictions is straightforward. This method can be easily applied to other machine learning schemes, and will be beneficial to make data-driven predictions more reliable, and to facilitate training-set optimization and active-learning strategies.

Decoder-only large language models are increasingly used as behavioral encoders for user representation learning, yet the impact of attention masking on the quality of user embeddings remains underexplored. In this work, we conduct a systematic study of causal, hybrid, and bidirectional attention masks within a unified contrastive learning framework trained on large-scale real-world Alipay data that integrates long-horizon heterogeneous user behaviors. To improve training dynamics when transitioning from causal to bidirectional attention, we propose Gradient-Guided Soft Masking, a gradient-based pre-warmup applied before a linear scheduler that gradually opens future attention during optimization. Evaluated on 9 industrial user cognition benchmarks covering prediction, preference, and marketing sensitivity tasks, our approach consistently yields more stable training and higher-quality bidirectional representations compared with causal, hybrid, and scheduler-only baselines, while remaining compatible with decoder pretraining. Overall, our findings highlight the importance of masking design and training transition in adapting decoder-only LLMs for effective user representation learning. Our code is available at https://github.com/JhCircle/Deepfind-GGSM.

Objects undergo varying amounts of perspective distortion as they move across a camera's field of view. Models for predicting 3D from a single image often work with crops around the object of interest and ignore the location of the object in the camera's field of view. We note that ignoring this location information further exaggerates the inherent ambiguity in making 3D inferences from 2D images and can prevent models from even fitting to the training data. To mitigate this ambiguity, we propose Intrinsics-Aware Positional Encoding (KPE), which incorporates information about the location of crops in the image and camera intrinsics. Experiments on three popular 3D-from-a-single-image benchmarks: depth prediction on NYU, 3D object detection on KITTI & nuScenes, and predicting 3D shapes of articulated objects on ARCTIC, show the benefits of KPE.

Multi-Token Prediction (MTP) has been proposed as an auxiliary objective to improve next-token prediction (NTP) in language model training but shows inconsistent improvements, underperforming in standard NLP benchmarks. We argue that MTP's exact future token prediction is too difficult as an auxiliary loss. Instead, we propose Token Order Prediction (TOP), which trains models to order upcoming tokens by their proximity using a learning-to-rank loss. TOP requires only a single additional unembedding layer compared to MTP's multiple transformer layers. We pretrain models of 340M, 1.8B, and 7B parameters using NTP, MTP, and TOP objectives. Results on eight standard NLP benchmarks show that TOP overall outperforms both NTP and MTP even at scale. Our code is available at https://github.com/zaydzuhri/token-order-prediction

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

Recent years have witnessed a surge in the number of large language models (LLMs), yet efficiently managing and utilizing these vast resources remains a significant challenge. In this work, we explore how to learn compact representations of LLM abilities that can facilitate downstream tasks, such as model routing and performance prediction on new benchmarks. We frame this problem as estimating the probability that a given model will correctly answer a specific query. Inspired by the item response theory (IRT) in psychometrics, we model this probability as a function of three key factors: (i) the model's multi-skill ability vector, (2) the query's discrimination vector that separates models of differing skills, and (3) the query's difficulty scalar. To learn these parameters jointly, we introduce a Mixture-of-Experts (MoE) network that couples model- and query-level embeddings. Extensive experiments demonstrate that our approach leads to state-of-the-art performance in both model routing and benchmark accuracy prediction. Moreover, analysis validates that the learned parameters encode meaningful, interpretable information about model capabilities and query characteristics.

Recent research has demonstrated the potential of deep neural networks (DNNs) to accurately predict wildfire spread on a given day based upon high-dimensional explanatory data from a single preceding day, or from a time series of T preceding days. For the first time, we investigate a large number of existing data-driven wildfire modeling strategies under controlled conditions, revealing the best modeling strategies and resulting in models that achieve state-of-the-art (SOTA) accuracy for both single-day and multi-day input scenarios, as evaluated on a large public benchmark for next-day wildfire spread, termed the WildfireSpreadTS (WSTS) benchmark. Consistent with prior work, we found that models using time-series input obtained the best overall accuracy, suggesting this is an important future area of research. Furthermore, we create a new benchmark, WSTS+, by incorporating four additional years of historical wildfire data into the WSTS benchmark. Our benchmark doubles the number of unique years of historical data, expands its geographic scope, and, to our knowledge, represents the largest public benchmark for time-series-based wildfire spread prediction.

In this paper, we introduce PredBench, a benchmark tailored for the holistic evaluation of spatio-temporal prediction networks. Despite significant progress in this field, there remains a lack of a standardized framework for a detailed and comparative analysis of various prediction network architectures. PredBench addresses this gap by conducting large-scale experiments, upholding standardized and appropriate experimental settings, and implementing multi-dimensional evaluations. This benchmark integrates 12 widely adopted methods with 15 diverse datasets across multiple application domains, offering extensive evaluation of contemporary spatio-temporal prediction networks. Through meticulous calibration of prediction settings across various applications, PredBench ensures evaluations relevant to their intended use and enables fair comparisons. Moreover, its multi-dimensional evaluation framework broadens the analysis with a comprehensive set of metrics, providing deep insights into the capabilities of models. The findings from our research offer strategic directions for future developments in the field. Our codebase is available at https://github.com/OpenEarthLab/PredBench.

The demand for emergency department (ED) services is increasing across the globe, particularly during the current COVID-19 pandemic. Clinical triage and risk assessment have become increasingly challenging due to the shortage of medical resources and the strain on hospital infrastructure caused by the pandemic. As a result of the widespread use of electronic health records (EHRs), we now have access to a vast amount of clinical data, which allows us to develop predictive models and decision support systems to address these challenges. To date, however, there are no widely accepted benchmark ED triage prediction models based on large-scale public EHR data. An open-source benchmarking platform would streamline research workflows by eliminating cumbersome data preprocessing, and facilitate comparisons among different studies and methodologies. In this paper, based on the Medical Information Mart for Intensive Care IV Emergency Department (MIMIC-IV-ED) database, we developed a publicly available benchmark suite for ED triage predictive models and created a benchmark dataset that contains over 400,000 ED visits from 2011 to 2019. We introduced three ED-based outcomes (hospitalization, critical outcomes, and 72-hour ED reattendance) and implemented a variety of popular methodologies, ranging from machine learning methods to clinical scoring systems. We evaluated and compared the performance of these methods against benchmark tasks. Our codes are open-source, allowing anyone with MIMIC-IV-ED data access to perform the same steps in data processing, benchmark model building, and experiments. This study provides future researchers with insights, suggestions, and protocols for managing raw data and developing risk triaging tools for emergency care.

Future prediction is a complex task for LLM agents, requiring a high level of analytical thinking, information gathering, contextual understanding, and decision-making under uncertainty. Agents must not only gather and interpret vast amounts of dynamic information but also integrate diverse data sources, weigh uncertainties, and adapt predictions based on emerging trends, just as human experts do in fields like politics, economics, and finance. Despite its importance, no large-scale benchmark exists for evaluating agents on future prediction, largely due to challenges in handling real-time updates and retrieving timely, accurate answers. To address this, we introduce FutureX, a dynamic and live evaluation benchmark specifically designed for LLM agents performing future prediction tasks. FutureX is the largest and most diverse live benchmark for future prediction, supporting real-time daily updates and eliminating data contamination through an automated pipeline for question gathering and answer collection. We evaluate 25 LLM/agent models, including those with reasoning, search capabilities, and integration of external tools such as the open-source Deep Research Agent and closed-source Deep Research models. This comprehensive evaluation assesses agents' adaptive reasoning and performance in dynamic environments. Additionally, we provide in-depth analyses of agents' failure modes and performance pitfalls in future-oriented tasks, including the vulnerability to fake web pages and the temporal validity. Our goal is to establish a dynamic, contamination-free evaluation standard that drives the development of LLM agents capable of performing at the level of professional human analysts in complex reasoning and predictive thinking.

Predicting gene function from its DNA sequence is a fundamental challenge in biology. Many deep learning models have been proposed to embed DNA sequences and predict their enzymatic function, leveraging information in public databases linking DNA sequences to an enzymatic function label. However, much of the scientific community's knowledge of biological function is not represented in these categorical labels, and is instead captured in unstructured text descriptions of mechanisms, reactions, and enzyme behavior. These descriptions are often captured alongside DNA sequences in biological databases, albeit in an unstructured manner. Deep learning of models predicting enzymatic function are likely to benefit from incorporating this multi-modal data encoding scientific knowledge of biological function. There is, however, no dataset designed for machine learning algorithms to leverage this multi-modal information. Here we propose a novel dataset and benchmark suite that enables the exploration and development of large multi-modal neural network models on gene DNA sequences and natural language descriptions of gene function. We present baseline performance on benchmarks for both unsupervised and supervised tasks that demonstrate the difficulty of this modeling objective, while demonstrating the potential benefit of incorporating multi-modal data types in function prediction compared to DNA sequences alone. Our dataset is at: https://hoarfrost-lab.github.io/BioTalk/.

Multimodal large language models (MLLMs) have shown great potential in perception and interpretation tasks, but their capabilities in predictive reasoning remain under-explored. To address this gap, we introduce a novel benchmark that assesses the predictive reasoning capabilities of MLLMs across diverse scenarios. Our benchmark targets three important domains: abstract pattern reasoning, human activity prediction, and physical interaction prediction. We further develop three evaluation methods powered by large language model to robustly quantify a model's performance in predicting and reasoning the future based on multi-visual context. Empirical experiments confirm the soundness of the proposed benchmark and evaluation methods via rigorous testing and reveal pros and cons of current popular MLLMs in the task of predictive reasoning. Lastly, our proposed benchmark provides a standardized evaluation framework for MLLMs and can facilitate the development of more advanced models that can reason and predict over complex long sequence of multimodal input.

Decisions about managing patients on the heart transplant waitlist are currently made by committees of doctors who consider multiple factors, but the process remains largely ad-hoc. With the growing volume of longitudinal patient, donor, and organ data collected by the United Network for Organ Sharing (UNOS) since 2018, there is increasing interest in analytical approaches to support clinical decision-making at the time of organ availability. In this study, we benchmark machine learning models that leverage longitudinal waitlist history data for time-dependent, time-to-event modeling of waitlist mortality. We train on 23,807 patient records with 77 variables and evaluate both survival prediction and discrimination at a 1-year horizon. Our best model achieves a C-Index of 0.94 and AUROC of 0.89, significantly outperforming previous models. Key predictors align with known risk factors while also revealing novel associations. Our findings can support urgency assessment and policy refinement in heart transplant decision making.

Adverse drug events (ADEs) significantly impact clinical research, causing many clinical trial failures. ADE prediction is key for developing safer medications and enhancing patient outcomes. To support this effort, we introduce CT-ADE, a dataset for multilabel predictive modeling of ADEs in monopharmacy treatments. CT-ADE integrates data from 2,497 unique drugs, encompassing 168,984 drug-ADE pairs extracted from clinical trials, annotated with patient and contextual information, and comprehensive ADE concepts standardized across multiple levels of the MedDRA ontology. Preliminary analyses with large language models (LLMs) achieved F1-scores up to 55.90%. Models using patient and contextual information showed F1-score improvements of 21%-38% over models using only chemical structure data. Our results highlight the importance of target population and treatment regimens in the predictive modeling of ADEs, offering greater performance gains than LLM domain specialization and scaling. CT-ADE provides an essential tool for researchers aiming to leverage artificial intelligence and machine learning to enhance patient safety and minimize the impact of ADEs on pharmaceutical research and development. The dataset is publicly accessible at https://github.com/ds4dh/CT-ADE.

Weather radar is the primary tool used by forecasters to detect and warn for tornadoes in near-real time. In order to assist forecasters in warning the public, several algorithms have been developed to automatically detect tornadic signatures in weather radar observations. Recently, Machine Learning (ML) algorithms, which learn directly from large amounts of labeled data, have been shown to be highly effective for this purpose. Since tornadoes are extremely rare events within the corpus of all available radar observations, the selection and design of training datasets for ML applications is critical for the performance, robustness, and ultimate acceptance of ML algorithms. This study introduces a new benchmark dataset, TorNet to support development of ML algorithms in tornado detection and prediction. TorNet contains full-resolution, polarimetric, Level-II WSR-88D data sampled from 10 years of reported storm events. A number of ML baselines for tornado detection are developed and compared, including a novel deep learning (DL) architecture capable of processing raw radar imagery without the need for manual feature extraction required for existing ML algorithms. Despite not benefiting from manual feature engineering or other preprocessing, the DL model shows increased detection performance compared to non-DL and operational baselines. The TorNet dataset, as well as source code and model weights of the DL baseline trained in this work, are made freely available.

Click-through rate (CTR) prediction is a critical task for many applications, as its accuracy has a direct impact on user experience and platform revenue. In recent years, CTR prediction has been widely studied in both academia and industry, resulting in a wide variety of CTR prediction models. Unfortunately, there is still a lack of standardized benchmarks and uniform evaluation protocols for CTR prediction research. This leads to non-reproducible or even inconsistent experimental results among existing studies, which largely limits the practical value and potential impact of their research. In this work, we aim to perform open benchmarking for CTR prediction and present a rigorous comparison of different models in a reproducible manner. To this end, we ran over 7,000 experiments for more than 12,000 GPU hours in total to re-evaluate 24 existing models on multiple datasets and settings. Surprisingly, our experiments show that with sufficient hyper-parameter search and model tuning, many deep models have smaller differences than expected. The results also reveal that making real progress on the modeling of CTR prediction is indeed a very challenging research task. We believe that our benchmarking work could not only allow researchers to gauge the effectiveness of new models conveniently but also make them fairly compare with the state of the arts. We have publicly released the benchmarking code, evaluation protocols, and hyper-parameter settings of our work to promote reproducible research in this field.

Multimodal Review Helpfulness Prediction (MRHP) is an essential task in recommender systems, particularly in E-commerce platforms. Determining the helpfulness of user-generated reviews enhances user experience and improves consumer decision-making. However, existing datasets focus predominantly on English and Indonesian, resulting in a lack of linguistic diversity, especially for low-resource languages such as Vietnamese. In this paper, we introduce ViMRHP (Vietnamese Multimodal Review Helpfulness Prediction), a large-scale benchmark dataset for MRHP task in Vietnamese. This dataset covers four domains, including 2K products with 46K reviews. Meanwhile, a large-scale dataset requires considerable time and cost. To optimize the annotation process, we leverage AI to assist annotators in constructing the ViMRHP dataset. With AI assistance, annotation time is reduced (90 to 120 seconds per task down to 20 to 40 seconds per task) while maintaining data quality and lowering overall costs by approximately 65%. However, AI-generated annotations still have limitations in complex annotation tasks, which we further examine through a detailed performance analysis. In our experiment on ViMRHP, we evaluate baseline models on human-verified and AI-generated annotations to assess their quality differences. The ViMRHP dataset is publicly available at https://github.com/trng28/ViMRHP

Battery Life Prediction (BLP), which relies on time series data produced by battery degradation tests, is crucial for battery utilization, optimization, and production. Despite impressive advancements, this research area faces three key challenges. Firstly, the limited size of existing datasets impedes insights into modern battery life data. Secondly, most datasets are restricted to small-capacity lithium-ion batteries tested under a narrow range of diversity in labs, raising concerns about the generalizability of findings. Thirdly, inconsistent and limited benchmarks across studies obscure the effectiveness of baselines and leave it unclear if models popular in other time series fields are effective for BLP. To address these challenges, we propose BatteryLife, a comprehensive dataset and benchmark for BLP. BatteryLife integrates 16 datasets, offering a 2.4 times sample size compared to the previous largest dataset, and provides the most diverse battery life resource with batteries from 8 formats, 80 chemical systems, 12 operating temperatures, and 646 charge/discharge protocols, including both laboratory and industrial tests. Notably, BatteryLife is the first to release battery life datasets of zinc-ion batteries, sodium-ion batteries, and industry-tested large-capacity lithium-ion batteries. With the comprehensive dataset, we revisit the effectiveness of baselines popular in this and other time series fields. Furthermore, we propose CyclePatch, a plug-in technique that can be employed in a series of neural networks. Extensive benchmarking of 18 methods reveals that models popular in other time series fields can be unsuitable for BLP, and CyclePatch consistently improves model performance establishing state-of-the-art benchmarks. Moreover, BatteryLife evaluates model performance across aging conditions and domains. BatteryLife is available at https://github.com/Ruifeng-Tan/BatteryLife.

We propose MMLU-SR, a novel dataset designed to measure the true comprehension abilities of Large Language Models (LLMs) by challenging their performance in question-answering tasks with modified terms. We reasoned that an agent that ``truly'' understands a concept can still evaluate it when key terms are replaced by suitably defined alternate terms, and sought to differentiate such comprehension from mere text replacement. In our study, we modified standardized test questions by replacing a key term with a dummy word along with its definition. The key term could be in the context of questions, answers, or both questions and answers. Notwithstanding the high scores achieved by recent popular LLMs on the MMLU leaderboard, we found a substantial reduction in model performance after such replacement, suggesting poor comprehension. This new benchmark provides a rigorous benchmark for testing true model comprehension, and poses a challenge to the broader scientific community.

Facial beauty prediction (FBP) is a significant visual recognition problem to make assessment of facial attractiveness that is consistent to human perception. To tackle this problem, various data-driven models, especially state-of-the-art deep learning techniques, were introduced, and benchmark dataset become one of the essential elements to achieve FBP. Previous works have formulated the recognition of facial beauty as a specific supervised learning problem of classification, regression or ranking, which indicates that FBP is intrinsically a computation problem with multiple paradigms. However, most of FBP benchmark datasets were built under specific computation constrains, which limits the performance and flexibility of the computational model trained on the dataset. In this paper, we argue that FBP is a multi-paradigm computation problem, and propose a new diverse benchmark dataset, called SCUT-FBP5500, to achieve multi-paradigm facial beauty prediction. The SCUT-FBP5500 dataset has totally 5500 frontal faces with diverse properties (male/female, Asian/Caucasian, ages) and diverse labels (face landmarks, beauty scores within [1,~5], beauty score distribution), which allows different computational models with different FBP paradigms, such as appearance-based/shape-based facial beauty classification/regression model for male/female of Asian/Caucasian. We evaluated the SCUT-FBP5500 dataset for FBP using different combinations of feature and predictor, and various deep learning methods. The results indicates the improvement of FBP and the potential applications based on the SCUT-FBP5500.

Modern foundational Multimodal Large Language Models (MLLMs) and video world models have advanced significantly in mathematical, common-sense, and visual reasoning, but their grasp of the underlying physics remains underexplored. Existing benchmarks attempting to measure this matter rely on synthetic, Visual Question Answer templates or focus on perceptual video quality that is tangential to measuring how well the video abides by physical laws. To address this fragmentation, we introduce PhysicsMind, a unified benchmark with both real and simulation environments that evaluates law-consistent reasoning and generation over three canonical principles: Center of Mass, Lever Equilibrium, and Newton's First Law. PhysicsMind comprises two main tasks: i) VQA tasks, testing whether models can reason and determine physical quantities and values from images or short videos, and ii) Video Generation(VG) tasks, evaluating if predicted motion trajectories obey the same center-of-mass, torque, and inertial constraints as the ground truth. A broad range of recent models and video generation models is evaluated on PhysicsMind and found to rely on appearance heuristics while often violating basic mechanics. These gaps indicate that current scaling and training are still insufficient for robust physical understanding, underscoring PhysicsMind as a focused testbed for physics-aware multimodal models. Our data will be released upon acceptance.

Motivation: Emerging drug-drug interaction (DDI) prediction is crucial for new drugs but is hindered by distribution changes between known and new drugs in real-world scenarios. Current evaluation often neglects these changes, relying on unrealistic i.i.d. split due to the absence of drug approval data. Results: We propose DDI-Ben, a benchmarking framework for emerging DDI prediction under distribution changes. DDI-Ben introduces a distribution change simulation framework that leverages distribution changes between drug sets as a surrogate for real-world distribution changes of DDIs, and is compatible with various drug split strategies. Through extensive benchmarking on ten representative methods, we show that most existing approaches suffer substantial performance degradation under distribution changes. Our analysis further indicates that large language model (LLM) based methods and the integration of drug-related textual information offer promising robustness against such degradation. To support future research, we release the benchmark datasets with simulated distribution changes. Overall, DDI-Ben highlights the importance of explicitly addressing distribution changes and provides a foundation for developing more resilient methods for emerging DDI prediction. Availability and implementation: Our code and data are available at https://github.com/LARS-research/DDI-Bench.

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and significant limitations persist in their design and implementation. Notably, LLMs struggle with structured data, such as graphs, and often falter when tasked with answering domain-specific questions requiring deep expertise, such as those in biology and chemistry. In this paper, we explore a fundamental question: Can LLMs effectively handle molecule prediction tasks? Rather than pursuing top-tier performance, our goal is to assess how LLMs can contribute to diverse molecule tasks. We identify several classification and regression prediction tasks across six standard molecule datasets. Subsequently, we carefully design a set of prompts to query LLMs on these tasks and compare their performance with existing Machine Learning (ML) models, which include text-based models and those specifically designed for analysing the geometric structure of molecules. Our investigation reveals several key insights: Firstly, LLMs generally lag behind ML models in achieving competitive performance on molecule tasks, particularly when compared to models adept at capturing the geometric structure of molecules, highlighting the constrained ability of LLMs to comprehend graph data. Secondly, LLMs show promise in enhancing the performance of ML models when used collaboratively. Lastly, we engage in a discourse regarding the challenges and promising avenues to harness LLMs for molecule prediction tasks. The code and models are available at https://github.com/zhiqiangzhongddu/LLMaMol.

Interdisciplinary scientific breakthroughs mostly emerge unexpectedly, and forecasting the formation of novel research fields remains a major challenge. We introduce FOS (Future Of Science), a comprehensive time-aware graph-based benchmark that reconstructs annual co-occurrence graphs of 65,027 research sub-fields (spanning 19 general domains) over the period 1827-2024. In these graphs, edges denote the co-occurrence of two fields in a single publication and are timestamped with the corresponding publication year. Nodes are enriched with semantic embeddings, and edges are characterized by temporal and topological descriptors. We formulate the prediction of new field-pair linkages as a temporal link-prediction task, emphasizing the "first-time" connections that signify pioneering interdisciplinary directions. Through extensive experiments, we evaluate a suite of state-of-the-art temporal graph architectures under multiple negative-sampling regimes and show that (i) embedding long-form textual descriptions of fields significantly boosts prediction accuracy, and (ii) distinct model classes excel under different evaluation settings. Case analyses show that top-ranked link predictions on FOS align with field pairings that emerge in subsequent years of academic publications. We publicly release FOS, along with its temporal data splits and evaluation code, to establish a reproducible benchmark for advancing research in predicting scientific frontiers.

This paper introduces a high resolution, machine learning-ready heliophysics dataset derived from NASA's Solar Dynamics Observatory (SDO), specifically designed to advance machine learning (ML) applications in solar physics and space weather forecasting. The dataset includes processed imagery from the Atmospheric Imaging Assembly (AIA) and Helioseismic and Magnetic Imager (HMI), spanning a solar cycle from May 2010 to July 2024. To ensure suitability for ML tasks, the data has been preprocessed, including correction of spacecraft roll angles, orbital adjustments, exposure normalization, and degradation compensation. We also provide auxiliary application benchmark datasets complementing the core SDO dataset. These provide benchmark applications for central heliophysics and space weather tasks such as active region segmentation, active region emergence forecasting, coronal field extrapolation, solar flare prediction, solar EUV spectra prediction, and solar wind speed estimation. By establishing a unified, standardized data collection, this dataset aims to facilitate benchmarking, enhance reproducibility, and accelerate the development of AI-driven models for critical space weather prediction tasks, bridging gaps between solar physics, machine learning, and operational forecasting.

Following the gaze of other people and analyzing the target they are looking at can help us understand what they are thinking, and doing, and predict the actions that may follow. Existing methods for gaze following struggle to perform well in natural scenes with diverse objects, and focus on gaze points rather than objects, making it difficult to deliver clear semantics and accurate scope of the targets. To address this shortcoming, we propose a novel gaze target prediction solution named GazeSeg, that can fully utilize the spatial visual field of the person as guiding information and lead to a progressively coarse-to-fine gaze target segmentation and recognition process. Specifically, a prompt-based visual foundation model serves as the encoder, working in conjunction with three distinct decoding modules (e.g. FoV perception, heatmap generation, and segmentation) to form the framework for gaze target prediction. Then, with the head bounding box performed as an initial prompt, GazeSeg obtains the FoV map, heatmap, and segmentation map progressively, leading to a unified framework for multiple tasks (e.g. direction estimation, gaze target segmentation, and recognition). In particular, to facilitate this research, we construct and release a new dataset, comprising 72k images with pixel-level annotations and 270 categories of gaze targets, built upon the GazeFollow dataset. The quantitative evaluation shows that our approach achieves the Dice of 0.325 in gaze target segmentation and 71.7% top-5 recognition. Meanwhile, our approach also outperforms previous state-of-the-art methods, achieving 0.953 in AUC on the gaze-following task. The dataset and code will be released.

The research field of Legal Natural Language Processing (NLP) has been very active recently, with Legal Judgment Prediction (LJP) becoming one of the most extensively studied tasks. To date, most publicly released LJP datasets originate from countries with civil law. In this work, we release, for the first time, a challenging LJP dataset focused on class action cases in the US. It is the first dataset in the common law system that focuses on the harder and more realistic task involving the complaints as input instead of the often used facts summary written by the court. Additionally, we study the difficulty of the task by collecting expert human predictions, showing that even human experts can only reach 53% accuracy on this dataset. Our Longformer model clearly outperforms the human baseline (63%), despite only considering the first 2,048 tokens. Furthermore, we perform a detailed error analysis and find that the Longformer model is significantly better calibrated than the human experts. Finally, we publicly release the dataset and the code used for the experiments.

Artificial intelligence is being utilized in many domains as of late, and the legal system is no exception. However, as it stands now, the number of well-annotated datasets pertaining to legal documents from the Supreme Court of the United States (SCOTUS) is very limited for public use. Even though the Supreme Court rulings are public domain knowledge, trying to do meaningful work with them becomes a much greater task due to the need to manually gather and process that data from scratch each time. Hence, our goal is to create a high-quality dataset of SCOTUS court cases so that they may be readily used in natural language processing (NLP) research and other data-driven applications. Additionally, recent advances in NLP provide us with the tools to build predictive models that can be used to reveal patterns that influence court decisions. By using advanced NLP algorithms to analyze previous court cases, the trained models are able to predict and classify a court's judgment given the case's facts from the plaintiff and the defendant in textual format; in other words, the model is emulating a human jury by generating a final verdict.

The discovery of high-temperature superconducting materials holds great significance for human industry and daily life. In recent years, research on predicting superconducting transition temperatures using artificial intelligence~(AI) has gained popularity, with most of these tools claiming to achieve remarkable accuracy. However, the lack of widely accepted benchmark datasets in this field has severely hindered fair comparisons between different AI algorithms and impeded further advancement of these methods. In this work, we present the HTSC-2025, an ambient-pressure high-temperature superconducting benchmark dataset. This comprehensive compilation encompasses theoretically predicted superconducting materials discovered by theoretical physicists from 2023 to 2025 based on BCS superconductivity theory, including the renowned X_2YH_6 system, perovskite MXH_3 system, M_3XH_8 system, cage-like BCN-doped metal atomic systems derived from LaH_{10} structural evolution, and two-dimensional honeycomb-structured systems evolving from MgB_2. The HTSC-2025 benchmark has been open-sourced at https://github.com/xqh19970407/HTSC-2025 and will be continuously updated. This benchmark holds significant importance for accelerating the discovery of superconducting materials using AI-based methods.

Accurate prediction of climate in the subseasonal-to-seasonal scale is crucial for disaster readiness, reduced economic risk, and improved policy-making amidst climate change. Yet, S2S prediction remains challenging due to the chaotic nature of the system. At present, existing benchmarks for weather and climate applications, tend to (1) have shorter forecasting range of up-to 14 days, (2) do not include a wide range of operational baseline forecasts, and (3) lack physics-based constraints for explainability. Thus, we propose ChaosBench, a large-scale, multi-channel, physics-based benchmark for S2S prediction. ChaosBench has over 460K frames of real-world observations and simulations, each with 60 variable-channels and spanning for up-to 45 years. We also propose several physics-based, in addition to vision-based metrics, that enables for a more physically-consistent model. Furthermore, we include a diverse set of physics-based forecasts from 4 national weather agencies as baselines to our data-driven counterpart. We establish two tasks that vary in complexity: full and sparse dynamics prediction. Our benchmark is one of the first to perform large-scale evaluation on existing models including PanguWeather, FourCastNetV2, GraphCast, and ClimaX, and finds methods originally developed for weather-scale applications fails on S2S task. We release our benchmark code and datasets at https://leap-stc.github.io/ChaosBench.

We introduce UniOcc, a comprehensive, unified benchmark for occupancy forecasting (i.e., predicting future occupancies based on historical information) and current-frame occupancy prediction from camera images. UniOcc unifies data from multiple real-world datasets (i.e., nuScenes, Waymo) and high-fidelity driving simulators (i.e., CARLA, OpenCOOD), which provides 2D/3D occupancy labels with per-voxel flow annotations and support for cooperative autonomous driving. In terms of evaluation, unlike existing studies that rely on suboptimal pseudo labels for evaluation, UniOcc incorporates novel metrics that do not depend on ground-truth occupancy, enabling robust assessment of additional aspects of occupancy quality. Through extensive experiments on state-of-the-art models, we demonstrate that large-scale, diverse training data and explicit flow information significantly enhance occupancy prediction and forecasting performance.

Recent advances in protein structure prediction have achieved near-atomic accuracy for well-folded proteins. However, current benchmarks inadequately assess model performance in biologically challenging contexts, especially those involving intrinsically disordered regions (IDRs), limiting their utility in applications such as drug discovery, disease variant interpretation, and protein interface design. We introduce DisProtBench, a comprehensive benchmark for evaluating protein structure prediction models (PSPMs) under structural disorder and complex biological conditions. DisProtBench spans three key axes: (1) Data complexity, covering disordered regions, G protein-coupled receptor (GPCR) ligand pairs, and multimeric complexes; (2) Task diversity, benchmarking twelve leading PSPMs across structure-based tasks with unified classification, regression, and interface metrics; and (3) Interpretability, via the DisProtBench Portal, which provides precomputed 3D structures and visual error analyses. Our results reveal significant variability in model robustness under disorder, with low-confidence regions linked to functional prediction failures. Notably, global accuracy metrics often fail to predict task performance in disordered settings, emphasizing the need for function-aware evaluation. DisProtBench establishes a reproducible, extensible, and biologically grounded framework for assessing next-generation PSPMs in realistic biomedical scenarios.

A well-calibrated model should express confidence that matches its actual accuracy -- when it claims 80\% confidence, it should be correct 80\% of the time. While large language models (LLMs) have achieved remarkable performance across diverse tasks, their epistemic calibration remains poorly understood. We introduce KalshiBench, a benchmark of 300 prediction market questions from Kalshi, a CFTC-regulated exchange, with verifiable real-world outcomes occurring after model training cutoffs. Unlike traditional benchmarks measuring accuracy on static knowledge, KalshiBench evaluates whether models can appropriately quantify uncertainty about genuinely unknown future events. We evaluate five frontier models -- Claude Opus 4.5, GPT-5.2, DeepSeek-V3.2, Qwen3-235B, and Kimi-K2 -- and find systematic overconfidence across all models. Even the best-calibrated model (Claude Opus 4.5, ECE=0.120) shows substantial calibration errors, while reasoning-enhanced models like GPT-5.2-XHigh exhibit worse calibration (ECE=0.395) despite comparable accuracy. Critically, only one model achieves a positive Brier Skill Score, indicating most models perform worse than simply predicting base rates. Our findings suggest that scaling and enhanced reasoning do not automatically confer calibration benefits, highlighting epistemic calibration as a distinct capability requiring targeted development.

An important limitation to the development of Artificial Intelligence (AI)-based solutions for In Vitro Fertilization (IVF) is the absence of a public reference benchmark to train and evaluate deep learning (DL) models. In this work, we describe a fully annotated dataset of 704 videos of developing embryos, for a total of 337k images. We applied ResNet, LSTM, and ResNet-3D architectures to our dataset and demonstrate that they overperform algorithmic approaches to automatically annotate stage development phases. Altogether, we propose the first public benchmark that will allow the community to evaluate morphokinetic models. This is the first step towards deep learning-powered IVF. Of note, we propose highly detailed annotations with 16 different development phases, including early cell division phases, but also late cell divisions, phases after morulation, and very early phases, which have never been used before. We postulate that this original approach will help improve the overall performance of deep learning approaches on time-lapse videos of embryo development, ultimately benefiting infertile patients with improved clinical success rates (Code and data are available at https://gitlab.univ-nantes.fr/E144069X/bench_mk_pred.git).

In the shipping industry, fuel consumption and emissions are critical factors due to their significant impact on economic efficiency and environmental sustainability. Accurate prediction of ship fuel consumption is essential for further optimization of maritime operations. However, heterogeneous methodologies and limited high-quality datasets hinder direct comparison of modeling approaches. This paper makes three key contributions: (1) we introduce and release a new dataset (https://huggingface.co/datasets/krohnedigital/FuelCast) comprising operational and environmental data from three ships; (2) we define a standardized benchmark covering tabular regression and time-series regression (3) we investigate the application of in-context learning for ship consumption modeling using the TabPFN foundation model - a first in this domain to our knowledge. Our results demonstrate strong performance across all evaluated models, supporting the feasibility of onboard, data-driven fuel prediction. Models incorporating environmental conditions consistently outperform simple polynomial baselines relying solely on vessel speed. TabPFN slightly outperforms other techniques, highlighting the potential of foundation models with in-context learning capabilities for tabular prediction. Furthermore, including temporal context improves accuracy.

Proactive interventions by LLM critic models are often assumed to improve reliability, yet their effects at deployment time are poorly understood. We show that a binary LLM critic with strong offline accuracy (AUROC 0.94) can nevertheless cause severe performance degradation, inducing a 26 percentage point (pp) collapse on one model while affecting another by near zero pp. This variability demonstrates that LLM critic accuracy alone is insufficient to determine whether intervention is safe. We identify a disruption-recovery tradeoff: interventions may recover failing trajectories but also disrupt trajectories that would have succeeded. Based on this insight, we propose a pre-deployment test that uses a small pilot of 50 tasks to estimate whether intervention is likely to help or harm, without requiring full deployment. Across benchmarks, the test correctly anticipates outcomes: intervention degrades performance on high-success tasks (0 to -26 pp), while yielding a modest improvement on the high-failure ALFWorld benchmark (+2.8 pp, p=0.014). The primary value of our framework is therefore identifying when not to intervene, preventing severe regressions before deployment.

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material datasets, but also deviate away from the common practice of materials scientists: they are usually interested in predicting properties for a known subset of related out-of-distribution (OOD) materials rather than a universally distributed samples. Feeding such target material formulas/structures to the machine learning models should improve the prediction performance while most current machine learning (ML) models neglect this information. Here we propose to use domain adaptation (DA) to enhance current ML models for property prediction and evaluate their performance improvements in a set of five realistic application scenarios. Our systematic benchmark studies show that there exist DA models that can significantly improve the OOD test set prediction performance while standard ML models and most of the other DAs cannot improve or even deteriorate the performance. Our benchmark datasets and DA code can be freely accessed at https://github.com/Little-Cheryl/MatDA.

Machine learning shows promise in predicting the outcome of legal cases, but most research has concentrated on civil law cases rather than case law systems. We identified two unique challenges in making legal case outcome predictions with case law. First, it is crucial to identify relevant precedent cases that serve as fundamental evidence for judges during decision-making. Second, it is necessary to consider the evolution of legal principles over time, as early cases may adhere to different legal contexts. In this paper, we proposed a new framework named PILOT (PredictIng Legal case OuTcome) for case outcome prediction. It comprises two modules for relevant case retrieval and temporal pattern handling, respectively. To benchmark the performance of existing legal case outcome prediction models, we curated a dataset from a large-scale case law database. We demonstrate the importance of accurately identifying precedent cases and mitigating the temporal shift when making predictions for case law, as our method shows a significant improvement over the prior methods that focus on civil law case outcome predictions.

Data scarcity remains one of the most limiting factors in driving progress in robotics. However, the amount of available robotics data in the wild is growing exponentially, creating new opportunities for large-scale data utilization. Reliable temporal task completion prediction could help automatically annotate and curate this data at scale. The Generative Value Learning (GVL) approach was recently proposed, leveraging the knowledge embedded in vision-language models (VLMs) to predict task progress from visual observations. Building upon GVL, we propose OpenGVL, a comprehensive benchmark for estimating task progress across diverse challenging manipulation tasks involving both robotic and human embodiments. We evaluate the capabilities of publicly available open-source foundation models, showing that open-source model families significantly underperform closed-source counterparts, achieving only approximately 70% of their performance on temporal progress prediction tasks. Furthermore, we demonstrate how OpenGVL can serve as a practical tool for automated data curation and filtering, enabling efficient quality assessment of large-scale robotics datasets. We release the benchmark along with the complete codebase at github.com/budzianowski/opengvl{OpenGVL}.

With the advent of LLMs, various tasks across the natural language processing domain have been transformed. However, their application in predictive tasks remains less researched. This study compares large language models, including GatorTron-Base (trained on clinical data), Llama 8B, and Mistral 7B, against models like BioBERT, DocBERT, BioClinicalBERT, Word2Vec, and Doc2Vec, setting benchmarks for predicting Shock in critically ill patients. Timely prediction of shock can enable early interventions, thus improving patient outcomes. Text data from 17,294 ICU stays of patients in the MIMIC III database were scored for length of stay > 24 hours and shock index (SI) > 0.7 to yield 355 and 87 patients with normal and abnormal SI-index, respectively. Both focal and cross-entropy losses were used during finetuning to address class imbalances. Our findings indicate that while GatorTron Base achieved the highest weighted recall of 80.5%, the overall performance metrics were comparable between SLMs and LLMs. This suggests that LLMs are not inherently superior to SLMs in predicting future clinical events despite their strong performance on text-based tasks. To achieve meaningful clinical outcomes, future efforts in training LLMs should prioritize developing models capable of predicting clinical trajectories rather than focusing on simpler tasks such as named entity recognition or phenotyping.

Accurately predicting customer Lifetime Value (LTV) is crucial for companies to optimize their revenue strategies. Traditional deep learning models for LTV prediction are effective but typically provide only point estimates and fail to capture model uncertainty in modeling user behaviors. To address this limitation, we propose a novel approach that enhances the architecture of purely neural network models by incorporating the Monte Carlo Dropout (MCD) framework. We benchmarked the proposed method using data from one of the most downloaded mobile games in the world, and demonstrated a substantial improvement in predictive Top 5\% Mean Absolute Percentage Error compared to existing state-of-the-art methods. Additionally, our approach provides confidence metric as an extra dimension for performance evaluation across various neural network models, facilitating more informed business decisions.

We introduce PerSenT, a dataset of crowd-sourced annotations of the sentiment expressed by the authors towards the main entities in news articles. The dataset also includes paragraph-level sentiment annotations to provide more fine-grained supervision for the task. Our benchmarks of multiple strong baselines show that this is a difficult classification task. The results also suggest that simply fine-tuning document-level representations from BERT isn't adequate for this task. Making paragraph-level decisions and aggregating them over the entire document is also ineffective. We present empirical and qualitative analyses that illustrate the specific challenges posed by this dataset. We release this dataset with 5.3k documents and 38k paragraphs covering 3.2k unique entities as a challenge in entity sentiment analysis.

Multimodal Large Language Models (MLLMs) have experienced rapid development in recent years. However, in the financial domain, there is a notable lack of effective and specialized multimodal evaluation datasets. To advance the development of MLLMs in the finance domain, we introduce FinMME, encompassing more than 11,000 high-quality financial research samples across 18 financial domains and 6 asset classes, featuring 10 major chart types and 21 subtypes. We ensure data quality through 20 annotators and carefully designed validation mechanisms. Additionally, we develop FinScore, an evaluation system incorporating hallucination penalties and multi-dimensional capability assessment to provide an unbiased evaluation. Extensive experimental results demonstrate that even state-of-the-art models like GPT-4o exhibit unsatisfactory performance on FinMME, highlighting its challenging nature. The benchmark exhibits high robustness with prediction variations under different prompts remaining below 1%, demonstrating superior reliability compared to existing datasets. Our dataset and evaluation protocol are available at https://huggingface.co/datasets/luojunyu/FinMME and https://github.com/luo-junyu/FinMME.

Accurate prediction of RNA secondary structure underpins transcriptome annotation, mechanistic analysis of non-coding RNAs, and RNA therapeutic design. Recent gains from deep learning and RNA foundation models are difficult to interpret because current benchmarks may overestimate generalization across RNA families. We present the Comprehensive Hierarchical Annotation of Non-coding RNA Groups (CHANRG), a benchmark of 170{,}083 structurally non-redundant RNAs curated from more than 10 million sequences in Rfam~15.0 using structure-aware deduplication, genome-aware split design and multiscale structural evaluation. Across 29 predictors, foundation-model methods achieved the highest held-out accuracy but lost most of that advantage out of distribution, whereas structured decoders and direct neural predictors remained markedly more robust. This gap persisted after controlling for sequence length and reflected both loss of structural coverage and incorrect higher-order wiring. Together, CHANRG and a padding-free, symmetry-aware evaluation stack provide a stricter and batch-invariant framework for developing RNA structure predictors with demonstrable out-of-distribution robustness.

Reliable trajectory prediction from an ego-centric perspective is crucial for robotic navigation in human-centric environments. However, existing methods typically assume noiseless observation histories, failing to account for the perceptual artifacts inherent in first-person vision, such as occlusions, ID switches, and tracking drift. This discrepancy between training assumptions and deployment reality severely limits model robustness. To bridge this gap, we introduce EgoTraj-Bench, built upon TBD dataset, which is the first real-world benchmark that aligns noisy, first-person visual histories with clean, bird's-eye-view future trajectories, enabling robust learning under realistic perceptual constraints. Building on this benchmark, we propose BiFlow, a dual-stream flow matching model that concurrently denoises historical observations and forecasts future motion. To better model agent intent, BiFlow incorporates our EgoAnchor mechanism, which conditions the prediction decoder on distilled historical features via feature modulation. Extensive experiments show that BiFlow achieves state-of-the-art performance, reducing minADE and minFDE by 10-15% on average and demonstrating superior robustness. We anticipate that our benchmark and model will provide a critical foundation for robust real-world ego-centric trajectory prediction. The benchmark library is available at: https://github.com/zoeyliu1999/EgoTraj-Bench.

Even in controlled settings, understanding instance-wise geometries is a challenging task for a wide range of visual models. Although specialized systems exist, modern arts rely on expensive input formats (category labels, binary segmentation masks) and inference costs (a quadratic amount of forward passes). We mitigate these limitations by proposing InstaFormer, a network capable of holistic order prediction. That is, solely given an input RGB image, InstaFormer returns the full occlusion and depth orderings for all the instances in the scene in a single forward pass. At its core, InstaFormer relies on interactions between object queries and latent mask descriptors that semantically represent the same objects while carrying complementary information. We comprehensively benchmark and ablate our approach to highlight its effectiveness. Our code and models are open-source and available at this URL: https://github.com/SNU-VGILab/InstaOrder.

Future link prediction is a fundamental challenge in various real-world dynamic systems. To address this, numerous temporal graph neural networks (temporal GNNs) and benchmark datasets have been developed. However, these datasets often feature excessive repeated edges and lack complex sequential dynamics, a key characteristic inherent in many real-world applications such as recommender systems and ``Who-To-Follow'' on social networks. This oversight has led existing methods to inadvertently downplay the importance of learning sequential dynamics, focusing primarily on predicting repeated edges. In this study, we demonstrate that existing methods, such as GraphMixer and DyGFormer, are inherently incapable of learning simple sequential dynamics, such as ``a user who has followed OpenAI and Anthropic is more likely to follow AI at Meta next.'' Motivated by this issue, we introduce the Temporal Graph Benchmark with Sequential Dynamics (TGB-Seq), a new benchmark carefully curated to minimize repeated edges, challenging models to learn sequential dynamics and generalize to unseen edges. TGB-Seq comprises large real-world datasets spanning diverse domains, including e-commerce interactions, movie ratings, business reviews, social networks, citation networks and web link networks. Benchmarking experiments reveal that current methods usually suffer significant performance degradation and incur substantial training costs on TGB-Seq, posing new challenges and opportunities for future research. TGB-Seq datasets, leaderboards, and example codes are available at https://tgb-seq.github.io/.

Accurate career path prediction can support many stakeholders, like job seekers, recruiters, HR, and project managers. However, publicly available data and tools for career path prediction are scarce. In this work, we introduce KARRIEREWEGE, a comprehensive, publicly available dataset containing over 500k career paths, significantly surpassing the size of previously available datasets. We link the dataset to the ESCO taxonomy to offer a valuable resource for predicting career trajectories. To tackle the problem of free-text inputs typically found in resumes, we enhance it by synthesizing job titles and descriptions resulting in KARRIEREWEGE+. This allows for accurate predictions from unstructured data, closely aligning with real-world application challenges. We benchmark existing state-of-the-art (SOTA) models on our dataset and a prior benchmark and observe improved performance and robustness, particularly for free-text use cases, due to the synthesized data.

Medical applications of machine learning (ML) have experienced a surge in popularity in recent years. The intensive care unit (ICU) is a natural habitat for ML given the abundance of available data from electronic health records. Models have been proposed to address numerous ICU prediction tasks like the early detection of complications. While authors frequently report state-of-the-art performance, it is challenging to verify claims of superiority. Datasets and code are not always published, and cohort definitions, preprocessing pipelines, and training setups are difficult to reproduce. This work introduces Yet Another ICU Benchmark (YAIB), a modular framework that allows researchers to define reproducible and comparable clinical ML experiments; we offer an end-to-end solution from cohort definition to model evaluation. The framework natively supports most open-access ICU datasets (MIMIC III/IV, eICU, HiRID, AUMCdb) and is easily adaptable to future ICU datasets. Combined with a transparent preprocessing pipeline and extensible training code for multiple ML and deep learning models, YAIB enables unified model development. Our benchmark comes with five predefined established prediction tasks (mortality, acute kidney injury, sepsis, kidney function, and length of stay) developed in collaboration with clinicians. Adding further tasks is straightforward by design. Using YAIB, we demonstrate that the choice of dataset, cohort definition, and preprocessing have a major impact on the prediction performance - often more so than model class - indicating an urgent need for YAIB as a holistic benchmarking tool. We provide our work to the clinical ML community to accelerate method development and enable real-world clinical implementations. Software Repository: https://github.com/rvandewater/YAIB.

Object detection has long been dominated by traditional coordinate regression-based models, such as YOLO, DETR, and Grounding DINO. Although recent efforts have attempted to leverage MLLMs to tackle this task, they face challenges like low recall rate, duplicate predictions, coordinate misalignment, etc. In this work, we bridge this gap and propose Rex-Omni, a 3B-scale MLLM that achieves state-of-the-art object perception performance. On benchmarks like COCO and LVIS, Rex-Omni attains performance comparable to or exceeding regression-based models (e.g., DINO, Grounding DINO) in a zero-shot setting. This is enabled by three key designs: 1) Task Formulation: we use special tokens to represent quantized coordinates from 0 to 999, reducing the model's learning difficulty and improving token efficiency for coordinate prediction; 2) Data Engines: we construct multiple data engines to generate high-quality grounding, referring, and pointing data, providing semantically rich supervision for training; \3) Training Pipelines: we employ a two-stage training process, combining supervised fine-tuning on 22 million data with GRPO-based reinforcement post-training. This RL post-training leverages geometry-aware rewards to effectively bridge the discrete-to-continuous coordinate prediction gap, improve box accuracy, and mitigate undesirable behaviors like duplicate predictions that stem from the teacher-guided nature of the initial SFT stage. Beyond conventional detection, Rex-Omni's inherent language understanding enables versatile capabilities such as object referring, pointing, visual prompting, GUI grounding, spatial referring, OCR and key-pointing, all systematically evaluated on dedicated benchmarks. We believe that Rex-Omni paves the way for more versatile and language-aware visual perception systems.

Large language models (LLMs) exhibit latent multi-token prediction (MTP) capabilities despite being trained solely for next-token generation. We propose a simple, training-free MTP approach that probes an LLM using on-the-fly mask tokens drawn from its embedding space, enabling parallel prediction of future tokens without modifying model weights or relying on auxiliary draft models. Our method constructs a speculative token tree by sampling top-K candidates from mask-token logits and applies a lightweight pruning strategy to retain high-probability continuations. During decoding, candidate predictions are verified in parallel, resulting in lossless generation while substantially reducing the number of model calls and improving token throughput. Across benchmarks, our probing-based MTP consistently outperforms existing training-free baselines, increasing acceptance length by approximately 12\% on LLaMA3 and 8--12\% on Qwen3, and achieving throughput gains of up to 15--19\%. Finally, we provide theoretical insights and empirical evidence showing that decoder layers naturally align mask-token representations with next-token states, enabling accurate multi-step prediction without retraining or auxiliary models.

Recently, there has been great interest in learning how to best represent proteins, specifically with fixed-length embeddings. Deep learning has become a popular tool for protein representation learning as a model's hidden layers produce potentially useful vector embeddings. TAPE introduced a number of benchmark tasks and showed that semi-supervised learning, via pretraining language models on a large protein corpus, improved performance on downstream tasks. Two of the tasks (fluorescence prediction and stability prediction) involve learning fitness landscapes. In this paper, we show that CNN models trained solely using supervised learning both compete with and sometimes outperform the best models from TAPE that leverage expensive pretraining on large protein datasets. These CNN models are sufficiently simple and small that they can be trained using a Google Colab notebook. We also find for the fluorescence task that linear regression outperforms our models and the TAPE models. The benchmarking tasks proposed by TAPE are excellent measures of a model's ability to predict protein function and should be used going forward. However, we believe it is important to add baselines from simple models to put the performance of the semi-supervised models that have been reported so far into perspective.

The recent DeepSeek-R1 has showcased the emergence of reasoning capabilities in LLMs through reinforcement learning (RL) with rule-based rewards. Building on this idea, we are the first to explore how rule-based RL can enhance the reasoning capabilities of multimodal large language models (MLLMs) for graphic user interface (GUI) action prediction tasks. To this end, we curate a small yet high-quality dataset of 136 challenging tasks, encompassing five common action types on mobile devices. We also introduce a unified rule-based action reward, enabling model optimization via policy-based algorithms such as Group Relative Policy Optimization (GRPO). Experimental results demonstrate that our proposed data-efficient model, UI-R1-3B, achieves substantial improvements on both in-domain (ID) and out-of-domain (OOD) tasks. Specifically, on the ID benchmark AndroidControl, the action type accuracy improves by 15%, while grounding accuracy increases by 10.3%, compared with the base model (i.e. Qwen2.5-VL-3B). On the OOD GUI grounding benchmark ScreenSpot-Pro, our model surpasses the base model by 6.0% and achieves competitive performance with larger models (e.g., OS-Atlas-7B), which are trained via supervised fine-tuning (SFT) on 76K data. These results underscore the potential of rule-based reinforcement learning to advance GUI understanding and control, paving the way for future research in this domain.

Category-Agnostic Pose Estimation (CAPE) localizes keypoints across diverse object categories with a single model, using one or a few annotated support images. Recent works have shown that using a pose graph (i.e., treating keypoints as nodes in a graph rather than isolated points) helps handle occlusions and break symmetry. However, these methods assume a static pose graph with equal-weight edges, leading to suboptimal results. We introduce EdgeCape, a novel framework that overcomes these limitations by predicting the graph's edge weights which optimizes localization. To further leverage structural priors, we propose integrating Markovian Structural Bias, which modulates the self-attention interaction between nodes based on the number of hops between them. We show that this improves the model's ability to capture global spatial dependencies. Evaluated on the MP-100 benchmark, which includes 100 categories and over 20K images, EdgeCape achieves state-of-the-art results in the 1-shot setting and leads among similar-sized methods in the 5-shot setting, significantly improving keypoint localization accuracy. Our code is publicly available.

Document structure analysis, aka document layout analysis, is crucial for understanding both the physical layout and logical structure of documents, serving information retrieval, document summarization, knowledge extraction, etc. Hierarchical Document Structure Analysis (HDSA) specifically aims to restore the hierarchical structure of documents created using authoring software with hierarchical schemas. Previous research has primarily followed two approaches: one focuses on tackling specific subtasks of HDSA in isolation, such as table detection or reading order prediction, while the other adopts a unified framework that uses multiple branches or modules, each designed to address a distinct task. In this work, we propose a unified relation prediction approach for HDSA, called UniHDSA, which treats various HDSA sub-tasks as relation prediction problems and consolidates relation prediction labels into a unified label space. This allows a single relation prediction module to handle multiple tasks simultaneously, whether at a page-level or document-level structure analysis. To validate the effectiveness of UniHDSA, we develop a multimodal end-to-end system based on Transformer architectures. Extensive experimental results demonstrate that our approach achieves state-of-the-art performance on a hierarchical document structure analysis benchmark, Comp-HRDoc, and competitive results on a large-scale document layout analysis dataset, DocLayNet, effectively illustrating the superiority of our method across all sub-tasks. The Comp-HRDoc benchmark and UniHDSA's configurations are publicly available at https://github.com/microsoft/CompHRDoc.

Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemical datasets are often inaccessible to the machine learning community as they tend to require cleaning, thorough understanding of the chemistry, or are simply not available. In this paper, we introduce a novel dataset for yield prediction, providing the first-ever transient flow dataset for machine learning benchmarking, covering over 1200 process conditions. While previous datasets focus on discrete parameters, our experimental set-up allow us to sample a large number of continuous process conditions, generating new challenges for machine learning models. We focus on solvent selection, a task that is particularly difficult to model theoretically and therefore ripe for machine learning applications. We showcase benchmarking for regression algorithms, transfer-learning approaches, feature engineering, and active learning, with important applications towards solvent replacement and sustainable manufacturing.

Large language models are increasingly used as programming agents for repository level software engineering tasks. While recent benchmarks evaluate correctness in realistic codebases, they largely treat tasks as independent and do not assess whether agents can reuse experience across related problems. As a result, the ability of agents to accumulate, retrieve, and apply prior experience, as well as the efficiency gains from such reuse, remains difficult to measure. We introduce SWE-ContextBench, a benchmark designed to explicitly evaluate experience reuse in programming agents. Built on SWE-Bench Lite, SWE-ContextBench augments 300 base tasks with 99 related tasks derived from real dependency and reference relationships among GitHub issues and pull requests, forming task sequences with shared context. The benchmark evaluates agents along three complementary dimensions: prediction accuracy, time efficiency, and cost efficiency. Using SWE-ContextBench, we study multiple experience reuse settings, including oracle guided and autonomous retrieval, as well as full execution trajectories and compact summaries. Our results show that correctly selected summarized experience improves resolution accuracy and substantially reduces runtime and token cost, particularly on harder tasks. In contrast, unfiltered or incorrectly selected experience provides limited or negative benefits. These findings highlight the importance of experience representation and retrieval quality, and position SWE-ContextBench as a principled benchmark for studying experience reuse in programming agents.

Occupancy prediction provides critical geometric and semantic understanding for robotics but faces efficiency-accuracy trade-offs. Current dense methods suffer computational waste on empty voxels, while sparse query-based approaches lack robustness in diverse and complex indoor scenes. In this paper, we propose DiScene, a novel sparse query-based framework that leverages multi-level distillation to achieve efficient and robust occupancy prediction. In particular, our method incorporates two key innovations: (1) a Multi-level Consistent Knowledge Distillation strategy, which transfers hierarchical representations from large teacher models to lightweight students through coordinated alignment across four levels, including encoder-level feature alignment, query-level feature matching, prior-level spatial guidance, and anchor-level high-confidence knowledge transfer and (2) a Teacher-Guided Initialization policy, employing optimized parameter warm-up to accelerate model convergence. Validated on the Occ-Scannet benchmark, DiScene achieves 23.2 FPS without depth priors while outperforming our baseline method, OPUS, by 36.1% and even better than the depth-enhanced version, OPUS†. With depth integration, DiScene† attains new SOTA performance, surpassing EmbodiedOcc by 3.7% with 1.62times faster inference speed. Furthermore, experiments on the Occ3D-nuScenes benchmark and in-the-wild scenarios demonstrate the versatility of our approach in various environments. Code and models can be accessed at https://github.com/getterupper/DiScene.

Vision Language Models (VLMs) are good at recognizing the global location of a photograph -- their geolocation prediction accuracy rivals the best human experts. But many VLMs are startlingly bad at explaining which image evidence led to their prediction, even when their location prediction is correct. The reasoning chains produced by VLMs frequently hallucinate scene attributes to support their location prediction (e.g. phantom writing, imagined infrastructure, misidentified flora). In this paper, we introduce the first benchmark for geolocation reasoning chains. We focus on the global location prediction task in the popular GeoGuessr game which draws from Google Street View spanning more than 100 countries. We collaborate with expert GeoGuessr players, including the reigning world champion, to produce 800 ground truth reasoning chains for 500 query scenes. These expert reasoning chains address hundreds of different discriminative visual attributes such as license plate shape, architecture, and soil properties to name just a few. We evaluate LLM-as-a-judge and VLM-as-a-judge strategies for scoring VLM-generated reasoning chains against our expert reasoning chains and find that Qwen 3 LLM-as-a-judge correlates best with human scoring. Our benchmark reveals that while large, closed-source VLMs such as Gemini and GPT 5 rival human experts at prediction locations, they still lag behind human experts when it comes to producing auditable reasoning chains. Open weights VLMs such as Llama and Qwen catastrophically fail on our benchmark -- they perform only slightly better than a baseline in which an LLM hallucinates a reasoning chain with oracle knowledge of the photo location but no visual information at all. We believe the gap between human experts and VLMs on this task points to VLM limitations at extracting fine-grained visual attributes from high resolution images.

Stock prediction, a subject closely related to people's investment activities in fully dynamic and live environments, has been widely studied. Current large language models (LLMs) have shown remarkable potential in various domains, exhibiting expert-level performance through advanced reasoning and contextual understanding. In this paper, we introduce PriceSeer, a live, dynamic, and data-uncontaminated benchmark specifically designed for LLMs performing stock prediction tasks. Specifically, PriceSeer includes 110 U.S. stocks from 11 industrial sectors, with each containing 249 historical data points. Our benchmark implements both internal and external information expansion, where LLMs receive extra financial indicators, news, and fake news to perform stock price prediction. We evaluate six cutting-edge LLMs under different prediction horizons, demonstrating their potential in generating investment strategies after obtaining accurate price predictions for different sectors. Additionally, we provide analyses of LLMs' suboptimal performance in long-term predictions, including the vulnerability to fake news and specific industries. The code and evaluation data will be open-sourced at https://github.com/BobLiang2113/PriceSeer.

Neural architecture search (NAS) automates the design process of high-performing architectures, but remains bottlenecked by expensive performance evaluation. Most existing studies that achieve faster evaluation are mostly tied to cell-based search spaces and graph encodings tailored to those individual search spaces, limiting their flexibility and scalability when applied to more expressive search spaces. In this work, we aim to close the gap of individual search space restrictions and search space dependent network representations. We present ONNX-Bench, a benchmark consisting of a collection of neural networks in a unified format based on ONNX files. ONNX-Bench includes all open-source NAS-bench-based neural networks, resulting in a total size of more than 600k {architecture, accuracy} pairs. This benchmark allows creating a shared neural network representation, ONNX-Net, able to represent any neural architecture using natural language descriptions acting as an input to a performance predictor. This text-based encoding can accommodate arbitrary layer types, operation parameters, and heterogeneous topologies, enabling a single surrogate to generalise across all neural architectures rather than being confined to cell-based search spaces. Experiments show strong zero-shot performance across disparate search spaces using only a small amount of pretraining samples, enabling the unprecedented ability to evaluate any neural network architecture instantly.

High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded stress accuracy at tens to hundreds of gigapascals and sparse coverage of pressure-stabilized stoichiometries and dense coordination motifs. Here, we introduce OpenCSP, a machine learning framework for CSP tasks spanning ambient to high-pressure conditions. This framework comprises an open-source pressure-resolved dataset alongside a suite of publicly available atomistic models that are jointly optimized for accuracy in energy, force, and stress predictions. The dataset is constructed via randomized high-pressure sampling and iteratively refined through an uncertainty-guided concurrent learning strategy, which enriches underrepresented compression regimes while suppressing redundant DFT labeling. Despite employing a training corpus one to two orders of magnitude smaller than those of leading large models, OpenCSP achieves comparable or superior performance in high-pressure enthalpy ranking and stability prediction. Across benchmark CSP tasks spanning a wide pressure window, our models match or surpass MACE-MPA-0, MatterSim v1 5M, and GRACE-2L-OAM, with the largest gains observed at elevated pressures. These results demonstrate that targeted, pressure-aware data acquisition coupled with scalable architectures enables data-efficient, high-fidelity CSP, paving the way for autonomous materials discovery under ambient and extreme conditions.

3D occupancy prediction provides a comprehensive description of the surrounding scenes and has become an essential task for 3D perception. Most existing methods focus on offline perception from one or a few views and cannot be applied to embodied agents that demand to gradually perceive the scene through progressive embodied exploration. In this paper, we formulate an embodied 3D occupancy prediction task to target this practical scenario and propose a Gaussian-based EmbodiedOcc framework to accomplish it. We initialize the global scene with uniform 3D semantic Gaussians and progressively update local regions observed by the embodied agent. For each update, we extract semantic and structural features from the observed image and efficiently incorporate them via deformable cross-attention to refine the regional Gaussians. Finally, we employ Gaussian-to-voxel splatting to obtain the global 3D occupancy from the updated 3D Gaussians. Our EmbodiedOcc assumes an unknown (i.e., uniformly distributed) environment and maintains an explicit global memory of it with 3D Gaussians. It gradually gains knowledge through the local refinement of regional Gaussians, which is consistent with how humans understand new scenes through embodied exploration. We reorganize an EmbodiedOcc-ScanNet benchmark based on local annotations to facilitate the evaluation of the embodied 3D occupancy prediction task. Our EmbodiedOcc outperforms existing methods by a large margin and accomplishes the embodied occupancy prediction with high accuracy and efficiency. Code: https://github.com/YkiWu/EmbodiedOcc.

Protein structure prediction is pivotal for understanding the structure-function relationship of proteins, advancing biological research, and facilitating pharmaceutical development and experimental design. While deep learning methods and the expanded availability of experimental 3D protein structures have accelerated structure prediction, the dynamic nature of protein structures has received limited attention. This study introduces an innovative 4D diffusion model incorporating molecular dynamics (MD) simulation data to learn dynamic protein structures. Our approach is distinguished by the following components: (1) a unified diffusion model capable of generating dynamic protein structures, including both the backbone and side chains, utilizing atomic grouping and side-chain dihedral angle predictions; (2) a reference network that enhances structural consistency by integrating the latent embeddings of the initial 3D protein structures; and (3) a motion alignment module aimed at improving temporal structural coherence across multiple time steps. To our knowledge, this is the first diffusion-based model aimed at predicting protein trajectories across multiple time steps simultaneously. Validation on benchmark datasets demonstrates that our model exhibits high accuracy in predicting dynamic 3D structures of proteins containing up to 256 amino acids over 32 time steps, effectively capturing both local flexibility in stable states and significant conformational changes.

In this study, we examine the efficacy of post-hoc local attribution methods in identifying features with predictive power from irrelevant ones in domains characterized by a low signal-to-noise ratio (SNR), a common scenario in real-world machine learning applications. We developed synthetic datasets encompassing symbolic functional, image, and audio data, incorporating a benchmark on the {\it (Model \(\times\) Attribution\(\times\) Noise Condition)} triplet. By rigorously testing various classic models trained from scratch, we gained valuable insights into the performance of these attribution methods in multiple conditions. Based on these findings, we introduce a novel extension to the notable recursive feature elimination (RFE) algorithm, enhancing its applicability for neural networks. Our experiments highlight its strengths in prediction and feature selection, alongside limitations in scalability. Further details and additional minor findings are included in the appendix, with extensive discussions. The codes and resources are available at https://github.com/geshijoker/ChaosMining/{URL}.

Understanding how the surrounding environment changes is crucial for performing downstream tasks safely and reliably in autonomous driving applications. Recent occupancy estimation techniques using only camera images as input can provide dense occupancy representations of large-scale scenes based on the current observation. However, they are mostly limited to representing the current 3D space and do not consider the future state of surrounding objects along the time axis. To extend camera-only occupancy estimation into spatiotemporal prediction, we propose Cam4DOcc, a new benchmark for camera-only 4D occupancy forecasting, evaluating the surrounding scene changes in a near future. We build our benchmark based on multiple publicly available datasets, including nuScenes, nuScenes-Occupancy, and Lyft-Level5, which provides sequential occupancy states of general movable and static objects, as well as their 3D backward centripetal flow. To establish this benchmark for future research with comprehensive comparisons, we introduce four baseline types from diverse camera-based perception and prediction implementations, including a static-world occupancy model, voxelization of point cloud prediction, 2D-3D instance-based prediction, and our proposed novel end-to-end 4D occupancy forecasting network. Furthermore, the standardized evaluation protocol for preset multiple tasks is also provided to compare the performance of all the proposed baselines on present and future occupancy estimation with respect to objects of interest in autonomous driving scenarios. The dataset and our implementation of all four baselines in the proposed Cam4DOcc benchmark will be released here: https://github.com/haomo-ai/Cam4DOcc.

Information Technology (IT) Operations (Ops), particularly Artificial Intelligence for IT Operations (AIOps), is the guarantee for maintaining the orderly and stable operation of existing information systems. According to Gartner's prediction, the use of AI technology for automated IT operations has become a new trend. Large language models (LLMs) that have exhibited remarkable capabilities in NLP-related tasks, are showing great potential in the field of AIOps, such as in aspects of root cause analysis of failures, generation of operations and maintenance scripts, and summarizing of alert information. Nevertheless, the performance of current LLMs in Ops tasks is yet to be determined. In this paper, we present OpsEval, a comprehensive task-oriented Ops benchmark designed for LLMs. For the first time, OpsEval assesses LLMs' proficiency in various crucial scenarios at different ability levels. The benchmark includes 7184 multi-choice questions and 1736 question-answering (QA) formats in English and Chinese. By conducting a comprehensive performance evaluation of the current leading large language models, we show how various LLM techniques can affect the performance of Ops, and discussed findings related to various topics, including model quantification, QA evaluation, and hallucination issues. To ensure the credibility of our evaluation, we invite dozens of domain experts to manually review our questions. At the same time, we have open-sourced 20% of the test QA to assist current researchers in preliminary evaluations of their OpsLLM models. The remaining 80% of the data, which is not disclosed, is used to eliminate the issue of the test set leakage. Additionally, we have constructed an online leaderboard that is updated in real-time and will continue to be updated, ensuring that any newly emerging LLMs will be evaluated promptly. Both our dataset and leaderboard have been made public.

Sound can convey significant information for spatial reasoning in our daily lives. To endow deep networks with such ability, we address the challenge of dense indoor prediction with sound in both 2D and 3D via cross-modal knowledge distillation. In this work, we propose a Spatial Alignment via Matching (SAM) distillation framework that elicits local correspondence between the two modalities in vision-to-audio knowledge transfer. SAM integrates audio features with visually coherent learnable spatial embeddings to resolve inconsistencies in multiple layers of a student model. Our approach does not rely on a specific input representation, allowing for flexibility in the input shapes or dimensions without performance degradation. With a newly curated benchmark named Dense Auditory Prediction of Surroundings (DAPS), we are the first to tackle dense indoor prediction of omnidirectional surroundings in both 2D and 3D with audio observations. Specifically, for audio-based depth estimation, semantic segmentation, and challenging 3D scene reconstruction, the proposed distillation framework consistently achieves state-of-the-art performance across various metrics and backbone architectures.

Accurately predicting road networks from satellite images requires a global understanding of the network topology. We propose to capture such high-level information by introducing a graph-based framework that simulates the addition of sequences of graph edges using a reinforcement learning (RL) approach. In particular, given a partially generated graph associated with a satellite image, an RL agent nominates modifications that maximize a cumulative reward. As opposed to standard supervised techniques that tend to be more restricted to commonly used surrogate losses, these rewards can be based on various complex, potentially non-continuous, metrics of interest. This yields more power and flexibility to encode problem-dependent knowledge. Empirical results on several benchmark datasets demonstrate enhanced performance and increased high-level reasoning about the graph topology when using a tree-based search. We further highlight the superiority of our approach under substantial occlusions by introducing a new synthetic benchmark dataset for this task.

We present BYOL-Explore, a conceptually simple yet general approach for curiosity-driven exploration in visually-complex environments. BYOL-Explore learns a world representation, the world dynamics, and an exploration policy all-together by optimizing a single prediction loss in the latent space with no additional auxiliary objective. We show that BYOL-Explore is effective in DM-HARD-8, a challenging partially-observable continuous-action hard-exploration benchmark with visually-rich 3-D environments. On this benchmark, we solve the majority of the tasks purely through augmenting the extrinsic reward with BYOL-Explore s intrinsic reward, whereas prior work could only get off the ground with human demonstrations. As further evidence of the generality of BYOL-Explore, we show that it achieves superhuman performance on the ten hardest exploration games in Atari while having a much simpler design than other competitive agents.

Predicting and anticipating future outcomes or reasoning about missing information in a sequence are critical skills for agents to be able to make intelligent decisions. This requires strong, temporally coherent generative capabilities. Diffusion models have shown remarkable success in several generative tasks, but have not been extensively explored in the video domain. We present Random-Mask Video Diffusion (RaMViD), which extends image diffusion models to videos using 3D convolutions, and introduces a new conditioning technique during training. By varying the mask we condition on, the model is able to perform video prediction, infilling, and upsampling. Due to our simple conditioning scheme, we can utilize the same architecture as used for unconditional training, which allows us to train the model in a conditional and unconditional fashion at the same time. We evaluate RaMViD on two benchmark datasets for video prediction, on which we achieve state-of-the-art results, and one for video generation. High-resolution videos are provided at https://sites.google.com/view/video-diffusion-prediction.

In this paper, we propose an end-to-end deep learning model, called E2Efold, for RNA secondary structure prediction which can effectively take into account the inherent constraints in the problem. The key idea of E2Efold is to directly predict the RNA base-pairing matrix, and use an unrolled algorithm for constrained programming as the template for deep architectures to enforce constraints. With comprehensive experiments on benchmark datasets, we demonstrate the superior performance of E2Efold: it predicts significantly better structures compared to previous SOTA (especially for pseudoknotted structures), while being as efficient as the fastest algorithms in terms of inference time.

The protein chemical shifts holds a large amount of information about the 3-dimensional structure of the protein. A number of chemical shift predictors based on the relationship between structures resolved with X-ray crystallography and the corresponding experimental chemical shifts have been developed. These empirical predictors are very accurate on X-ray structures but tends to be insensitive to small structural changes. To overcome this limitation it has been suggested to make chemical shift predictors based on quantum mechanical(QM) calculations. In this thesis the development of the QM derived chemical shift predictor Procs14 is presented. Procs14 is based on 2.35 million density functional theory(DFT) calculations on tripeptides and contains corrections for hydrogen bonding, ring current and the effect of the previous and following residue. Procs14 is capable at performing predictions for the 13CA, 13CB, 13CO, 15NH, 1HN and 1HA backbone atoms. In order to benchmark Procs14, a number of QM NMR calculations are performed on full protein structures. Of the tested empirical and QM derived predictors, Procs14 reproduced the QM chemical shifts with the highest accuracy. A comparison with the QM derived predictor CheShift-2 on X-ray structures and NMR ensembles with experimental chemical shift data, showed that Procs14 predicted the chemical shifts with the best accuracy. The predictions on the NMR ensembles exhibited the best performance. This suggests that future work might benefit from using ensemble sampling when performing simulations of protein folding with chemical shifts. Procs14 is implemented in the markov chain monte carlo protein folding framework PHAISTOS. The computational efficient implementation of Procs14 allows for rapid predictions and therefore potential use in refinement and folding of protein structures.

Learning a good history representation is one of the core challenges of reinforcement learning (RL) in partially observable environments. Recent works have shown the advantages of various auxiliary tasks for facilitating representation learning. However, the effectiveness of such auxiliary tasks has not been fully convincing, especially in partially observable environments that require long-term memorization and inference. In this empirical study, we investigate the effectiveness of future prediction for learning the representations of histories, possibly of extensive length, in partially observable environments. We first introduce an approach that decouples the task of learning history representations from policy optimization via future prediction. Then, our main contributions are two-fold: (a) we demonstrate that the performance of reinforcement learning is strongly correlated with the prediction accuracy of future observations in partially observable environments, and (b) our approach can significantly improve the overall end-to-end approach by preventing high-variance noisy signals from reinforcement learning objectives to influence the representation learning. We illustrate our claims on three types of benchmarks that necessitate the ability to process long histories for high returns.

Transformers have gained increasing popularity in a wide range of applications, including Natural Language Processing (NLP), Computer Vision and Speech Recognition, because of their powerful representational capacity. However, harnessing this representational capacity effectively requires a large amount of data, strong regularization, or both, to mitigate overfitting. Recently, the power of the Transformer has been unlocked by self-supervised pretraining strategies based on masked autoencoders which rely on reconstructing masked inputs, directly, or contrastively from unmasked content. This pretraining strategy which has been used in BERT models in NLP, Wav2Vec models in Speech and, recently, in MAE models in Vision, forces the model to learn about relationships between the content in different parts of the input using autoencoding related objectives. In this paper, we propose a novel, but surprisingly simple alternative to content reconstruction~-- that of predicting locations from content, without providing positional information for it. Doing so requires the Transformer to understand the positional relationships between different parts of the input, from their content alone. This amounts to an efficient implementation where the pretext task is a classification problem among all possible positions for each input token. We experiment on both Vision and Speech benchmarks, where our approach brings improvements over strong supervised training baselines and is comparable to modern unsupervised/self-supervised pretraining methods. Our method also enables Transformers trained without position embeddings to outperform ones trained with full position information.

Object navigation in unknown environments is crucial for deploying embodied agents in real-world applications. While we have witnessed huge progress due to large-scale scene datasets, faster simulators, and stronger models, previous studies mainly focus on limited scene types and target objects. In this paper, we study a new task of navigating to diverse target objects in a large number of scene types. To benchmark the problem, we present a large-scale scene dataset, DivScene, which contains 4,614 scenes across 81 different types. With the dataset, we build an end-to-end embodied agent, NatVLM, by fine-tuning a Large Vision Language Model (LVLM) through imitation learning. The LVLM is trained to take previous observations from the environment and generate the next actions. We also introduce CoT explanation traces of the action prediction for better performance when tuning LVLMs. Our extensive experiments find that we can build a performant LVLM-based agent through imitation learning on the shortest paths constructed by a BFS planner without any human supervision. Our agent achieves a success rate that surpasses GPT-4o by over 20%. Meanwhile, we carry out various analyses showing the generalization ability of our agent. Our code and data are available at https://github.com/zhaowei-wang-nlp/DivScene.

Guided sampling is a vital approach for applying diffusion models in real-world tasks that embeds human-defined guidance during the sampling procedure. This paper considers a general setting where the guidance is defined by an (unnormalized) energy function. The main challenge for this setting is that the intermediate guidance during the diffusion sampling procedure, which is jointly defined by the sampling distribution and the energy function, is unknown and is hard to estimate. To address this challenge, we propose an exact formulation of the intermediate guidance as well as a novel training objective named contrastive energy prediction (CEP) to learn the exact guidance. Our method is guaranteed to converge to the exact guidance under unlimited model capacity and data samples, while previous methods can not. We demonstrate the effectiveness of our method by applying it to offline reinforcement learning (RL). Extensive experiments on D4RL benchmarks demonstrate that our method outperforms existing state-of-the-art algorithms. We also provide some examples of applying CEP for image synthesis to demonstrate the scalability of CEP on high-dimensional data.

In this paper, we present StrucTexTv2, an effective document image pre-training framework, by performing masked visual-textual prediction. It consists of two self-supervised pre-training tasks: masked image modeling and masked language modeling, based on text region-level image masking. The proposed method randomly masks some image regions according to the bounding box coordinates of text words. The objectives of our pre-training tasks are reconstructing the pixels of masked image regions and the corresponding masked tokens simultaneously. Hence the pre-trained encoder can capture more textual semantics in comparison to the masked image modeling that usually predicts the masked image patches. Compared to the masked multi-modal modeling methods for document image understanding that rely on both the image and text modalities, StrucTexTv2 models image-only input and potentially deals with more application scenarios free from OCR pre-processing. Extensive experiments on mainstream benchmarks of document image understanding demonstrate the effectiveness of StrucTexTv2. It achieves competitive or even new state-of-the-art performance in various downstream tasks such as image classification, layout analysis, table structure recognition, document OCR, and information extraction under the end-to-end scenario.