Molecular docking plays a crucial role in predicting the binding mode of ligands to target proteins, and covalent interactions, which involve the formation of a covalent bond between the ligand and the target, are particularly valuable due to their strong, enduring binding nature. However, most existing docking methods and deep learning approaches hardly account for the formation of covalent bonds and the associated structural changes. To address this gap, we introduce a comprehensive benchmark for covalent docking, CovDocker, which is designed to better capture the complexities of covalent binding. We decompose the covalent docking process into three main tasks: reactive location prediction, covalent reaction prediction, and covalent docking. By adapting state-of-the-art models, such as Uni-Mol and Chemformer, we establish baseline performances and demonstrate the effectiveness of the benchmark in accurately predicting interaction sites and modeling the molecular transformations involved in covalent binding. These results confirm the role of the benchmark as a rigorous framework for advancing research in covalent drug design. It underscores the potential of data-driven approaches to accelerate the discovery of selective covalent inhibitors and addresses critical challenges in therapeutic development.
This paper presents a novel methodology for generating realistic abundance maps from hyperspectral imagery using an unsupervised, deep-learning-driven approach. Our framework integrates blind linear hyperspectral unmixing with state-of-the-art diffusion models to enhance the realism and diversity of synthetic abundance maps. First, we apply blind unmixing to extract endmembers and abundance maps directly from raw hyperspectral data. These abundance maps then serve as inputs to a diffusion model, which acts as a generative engine to synthesize highly realistic spatial distributions. Diffusion models have recently revolutionized image synthesis by offering superior performance, flexibility, and stability, making them well-suited for high-dimensional spectral data. By leveraging this combination of physically interpretable unmixing and deep generative modeling, our approach enables the simulation of hyperspectral sensor outputs under diverse imaging conditions--critical for data augmentation, algorithm benchmarking, and model evaluation in hyperspectral analysis. Notably, our method is entirely unsupervised, ensuring adaptability to different datasets without the need for labeled training data. We validate our approach using real hyperspectral imagery from the PRISMA space mission for Earth observation, demonstrating its effectiveness in producing realistic synthetic abundance maps that capture the spatial and spectral characteristics of natural scenes.
Artificial Intelligence (AI) is rapidly embedded in critical decision-making systems, however their foundational ``black-box'' models require eXplainable AI (XAI) solutions to enhance transparency, which are mostly oriented to experts, making no sense to non-experts. Alarming evidence about AI's unprecedented human values risks brings forward the imperative need for transparent human-centered XAI solutions. In this work, we introduce a domain-, model-, explanation-agnostic, generalizable and reproducible framework that ensures both transparency and human-centered explanations tailored to the needs of both experts and non-experts. The framework leverages Large Language Models (LLMs) and employs in-context learning to convey domain- and explainability-relevant contextual knowledge into LLMs. Through its structured prompt and system setting, our framework encapsulates in one response explanations understandable by non-experts and technical information to experts, all grounded in domain and explainability principles. To demonstrate the effectiveness of our framework, we establish a ground-truth contextual ``thesaurus'' through a rigorous benchmarking with over 40 data, model, and XAI combinations for an explainable clustering analysis of a well-being scenario. Through a comprehensive quality and human-friendliness evaluation of our framework's explanations, we prove high content quality through strong correlations with ground-truth explanations (Spearman rank correlation=0.92) and improved interpretability and human-friendliness to non-experts through a user study (N=56). Our overall evaluation confirms trust in LLMs as HCXAI enablers, as our framework bridges the above Gaps by delivering (i) high-quality technical explanations aligned with foundational XAI methods and (ii) clear, efficient, and interpretable human-centered explanations for non-experts.
Video Scene Parsing (VSP) has emerged as a cornerstone in computer vision, facilitating the simultaneous segmentation, recognition, and tracking of diverse visual entities in dynamic scenes. In this survey, we present a holistic review of recent advances in VSP, covering a wide array of vision tasks, including Video Semantic Segmentation (VSS), Video Instance Segmentation (VIS), Video Panoptic Segmentation (VPS), as well as Video Tracking and Segmentation (VTS), and Open-Vocabulary Video Segmentation (OVVS). We systematically analyze the evolution from traditional hand-crafted features to modern deep learning paradigms -- spanning from fully convolutional networks to the latest transformer-based architectures -- and assess their effectiveness in capturing both local and global temporal contexts. Furthermore, our review critically discusses the technical challenges, ranging from maintaining temporal consistency to handling complex scene dynamics, and offers a comprehensive comparative study of datasets and evaluation metrics that have shaped current benchmarking standards. By distilling the key contributions and shortcomings of state-of-the-art methodologies, this survey highlights emerging trends and prospective research directions that promise to further elevate the robustness and adaptability of VSP in real-world applications.
$E(3)$-equivariant neural networks have demonstrated success across a wide range of 3D modelling tasks. A fundamental operation in these networks is the tensor product, which interacts two geometric features in an equivariant manner to create new features. Due to the high computational complexity of the tensor product, significant effort has been invested to optimize the runtime of this operation. For example, Luo et al. (2024) recently proposed the Gaunt tensor product (GTP) which promises a significant speedup. In this work, we provide a careful, systematic analysis of a number of tensor product operations. In particular, we emphasize that different tensor products are not performing the same operation. The reported speedups typically come at the cost of expressivity. We introduce measures of expressivity and interactability to characterize these differences. In addition, we realized the original implementation of GTP can be greatly simplified by directly using a spherical grid at no cost in asymptotic runtime. This spherical grid approach is faster on our benchmarks and in actual training of the MACE interatomic potential by 30\%. Finally, we provide the first systematic microbenchmarks of the various tensor product operations. We find that the theoretical runtime guarantees can differ wildly from empirical performance, demonstrating the need for careful application-specific benchmarking. Code is available at \href{https://github.com/atomicarchitects/PriceofFreedom}{https://github.com/atomicarchitects/PriceofFreedom}
Sequential recommender systems aim to model users' evolving preferences by capturing patterns in their historical interactions. Recent advances in this area have leveraged deep neural networks and attention mechanisms to effectively represent sequential behaviors and time-sensitive interests. In this work, we propose C-TLSAN (Content-Enhanced Time-Aware Long- and Short-Term Attention Network), an extension of the TLSAN architecture that jointly models long- and short-term user preferences while incorporating semantic content associated with items, such as product descriptions. C-TLSAN enriches the recommendation pipeline by embedding textual content linked to users' historical interactions directly into both long-term and short-term attention layers. This allows the model to learn from both behavioral patterns and rich item content, enhancing user and item representations across temporal dimensions. By fusing sequential signals with textual semantics, our approach improves the expressiveness and personalization capacity of recommendation systems. We conduct extensive experiments on large-scale Amazon datasets, benchmarking C-TLSAN against state-of-the-art baselines, including recent sequential recommenders based on Large Language Models (LLMs), which represent interaction history and predictions in text form. Empirical results demonstrate that C-TLSAN consistently outperforms strong baselines in next-item prediction tasks. Notably, it improves AUC by 1.66%, Recall@10 by 93.99%, and Precision@10 by 94.80% on average over the best-performing baseline (TLSAN) across 10 Amazon product categories. These results highlight the value of integrating content-aware enhancements into temporal modeling frameworks for sequential recommendation. Our code is available at https://github.com/booml247/cTLSAN.
The Deep Learning Visual Space Simulation System (DLVS3) introduces a novel synthetic dataset generator and a simulation pipeline specifically designed for training and testing satellite pose estimation solutions. This work introduces the DLVS3-HST-V1 dataset, which focuses on the Hubble Space Telescope (HST) as a complex, articulated target. The dataset is generated using advanced real-time and offline rendering technologies, integrating high-fidelity 3D models, dynamic lighting (including secondary sources like Earth reflection), and physically accurate material properties. The pipeline supports the creation of large-scale, richly annotated image sets with ground-truth 6-DoF pose and keypoint data, semantic segmentation, depth, and normal maps. This enables the training and benchmarking of deep learning-based pose estimation solutions under realistic, diverse, and challenging visual conditions. The paper details the dataset generation process, the simulation architecture, and the integration with deep learning frameworks, and positions DLVS3 as a significant step toward closing the domain gap for autonomous spacecraft operations in proximity and servicing missions.
Foundation models have revolutionized music information retrieval, but questions remain about their ability to generalize across diverse musical traditions. This paper presents a comprehensive evaluation of five state-of-the-art audio foundation models across six musical corpora spanning Western popular, Greek, Turkish, and Indian classical traditions. We employ three complementary methodologies to investigate these models' cross-cultural capabilities: probing to assess inherent representations, targeted supervised fine-tuning of 1-2 layers, and multi-label few-shot learning for low-resource scenarios. Our analysis shows varying cross-cultural generalization, with larger models typically outperforming on non-Western music, though results decline for culturally distant traditions. Notably, our approaches achieve state-of-the-art performance on five out of six evaluated datasets, demonstrating the effectiveness of foundation models for world music understanding. We also find that our targeted fine-tuning approach does not consistently outperform probing across all settings, suggesting foundation models already encode substantial musical knowledge. Our evaluation framework and benchmarking results contribute to understanding how far current models are from achieving universal music representations while establishing metrics for future progress.
Time series anomaly detection (TSAD) plays an important role in many domains such as finance, transportation, and healthcare. With the ongoing instrumentation of reality, more time series data will be available, leading also to growing demands for TSAD. While many TSAD methods already exist, new and better methods are still desirable. However, effective progress hinges on the availability of reliable means of evaluating new methods and comparing them with existing methods. We address deficiencies in current evaluation procedures related to datasets and experimental settings and protocols. Specifically, we propose a new time series anomaly detection benchmark, called TAB. First, TAB encompasses 29 public multivariate datasets and 1,635 univariate time series from different domains to facilitate more comprehensive evaluations on diverse datasets. Second, TAB covers a variety of TSAD methods, including Non-learning, Machine learning, Deep learning, LLM-based, and Time-series pre-trained methods. Third, TAB features a unified and automated evaluation pipeline that enables fair and easy evaluation of TSAD methods. Finally, we employ TAB to evaluate existing TSAD methods and report on the outcomes, thereby offering a deeper insight into the performance of these methods. Besides, all datasets and code are available at https://github.com/decisionintelligence/TAB.
Robust unlearning is crucial for safely deploying large language models (LLMs) in environments where data privacy, model safety, and regulatory compliance must be ensured. Yet the task is inherently challenging, partly due to difficulties in reliably measuring whether unlearning has truly occurred. Moreover, fragmentation in current methodologies and inconsistent evaluation metrics hinder comparative analysis and reproducibility. To unify and accelerate research efforts, we introduce OpenUnlearning, a standardized and extensible framework designed explicitly for benchmarking both LLM unlearning methods and metrics. OpenUnlearning integrates 9 unlearning algorithms and 16 diverse evaluations across 3 leading benchmarks (TOFU, MUSE, and WMDP) and also enables analyses of forgetting behaviors across 450+ checkpoints we publicly release. Leveraging OpenUnlearning, we propose a novel meta-evaluation benchmark focused specifically on assessing the faithfulness and robustness of evaluation metrics themselves. We also benchmark diverse unlearning methods and provide a comparative analysis against an extensive evaluation suite. Overall, we establish a clear, community-driven pathway toward rigorous development in LLM unlearning research.
Benchmarks for large language models (LLMs) have predominantly assessed short-horizon, localized reasoning. Existing long-horizon suites (e.g. SWE-bench) rely on manually curated issues, so expanding or tuning difficulty demands expensive human effort and evaluations quickly saturate. However, many real-world tasks, such as software engineering or scientific research, require agents to rapidly comprehend and manipulate novel, complex structures dynamically; evaluating these capabilities requires the ability to construct large and varied sets of problems for agents to solve. We introduce Breakpoint, a benchmarking methodology that automatically generates code-repair tasks by adversarially corrupting functions within real-world software repositories. Breakpoint systematically controls task difficulty along two clear dimensions: local reasoning (characterized by code complexity metrics such as cyclomatic complexity) and system-level reasoning (characterized by call-graph centrality and the number of simultaneously corrupted interdependent functions). In experiments across more than 900 generated tasks we demonstrate that our methodology can scale to arbitrary difficulty, with state-of-the-art models' success rates ranging from 55% on the easiest tasks down to 0% on the hardest.
Visual question answering (VQA) systems face significant challenges when adapting to real-world data shifts, especially in multi-modal contexts. While robust fine-tuning strategies are essential for maintaining performance across in-distribution (ID) and out-of-distribution (OOD) scenarios, current evaluation settings are primarily unimodal or particular to some types of OOD, offering limited insight into the complexities of multi-modal contexts. In this work, we propose a new benchmark FRAMES-VQA (Fine-Tuning Robustness across Multi-Modal Shifts in VQA) for evaluating robust fine-tuning for VQA tasks. We utilize ten existing VQA benchmarks, including VQAv2, IV-VQA, VQA-CP, OK-VQA and others, and categorize them into ID, near and far OOD datasets covering uni-modal, multi-modal and adversarial distribution shifts. We first conduct a comprehensive comparison of existing robust fine-tuning methods. We then quantify the distribution shifts by calculating the Mahalanobis distance using uni-modal and multi-modal embeddings extracted from various models. Further, we perform an extensive analysis to explore the interactions between uni- and multi-modal shifts as well as modality importance for ID and OOD samples. These analyses offer valuable guidance on developing more robust fine-tuning methods to handle multi-modal distribution shifts. The code is available at https://github.com/chengyuehuang511/FRAMES-VQA .
Real-time human perception is crucial for effective human-robot interaction (HRI). Large vision-language models (VLMs) offer promising generalizable perceptual capabilities but often suffer from high latency, which negatively impacts user experience and limits VLM applicability in real-world scenarios. To systematically study VLM capabilities in human perception for HRI and performance-latency trade-offs, we introduce HRIBench, a visual question-answering (VQA) benchmark designed to evaluate VLMs across a diverse set of human perceptual tasks critical for HRI. HRIBench covers five key domains: (1) non-verbal cue understanding, (2) verbal instruction understanding, (3) human-robot object relationship understanding, (4) social navigation, and (5) person identification. To construct HRIBench, we collected data from real-world HRI environments to curate questions for non-verbal cue understanding, and leveraged publicly available datasets for the remaining four domains. We curated 200 VQA questions for each domain, resulting in a total of 1000 questions for HRIBench. We then conducted a comprehensive evaluation of both state-of-the-art closed-source and open-source VLMs (N=11) on HRIBench. Our results show that, despite their generalizability, current VLMs still struggle with core perceptual capabilities essential for HRI. Moreover, none of the models within our experiments demonstrated a satisfactory performance-latency trade-off suitable for real-time deployment, underscoring the need for future research on developing smaller, low-latency VLMs with improved human perception capabilities. HRIBench and our results can be found in this Github repository: https://github.com/interaction-lab/HRIBench.
Existing multi-media retrieval models either rely on creating a common subspace with modality-specific representation models or require schema mapping among modalities to measure similarities among multi-media data. Our goal is to avoid the annotation overhead incurred from considering retrieval as a supervised classification task and re-use the pretrained encoders in large language models and vision tasks. We propose "FemmIR", a framework to retrieve multimodal results relevant to information needs expressed with multimodal queries by example without any similarity label. Such identification is necessary for real-world applications where data annotations are scarce and satisfactory performance is required without fine-tuning with a common framework across applications. We curate a new dataset called MuQNOL for benchmarking progress on this task. Our technique is based on weak supervision introduced through edit distance between samples: graph edit distance can be modified to consider the cost of replacing a data sample in terms of its properties, and relevance can be measured through the implicit signal from the amount of edit cost among the objects. Unlike metric learning or encoding networks, FemmIR re-uses the high-level properties and maintains the property value and relationship constraints with a multi-level interaction score between data samples and the query example provided by the user. We empirically evaluate FemmIR on a missing person use case with MuQNOL. FemmIR performs comparably to similar retrieval systems in delivering on-demand retrieval results with exact and approximate similarities while using the existing property identifiers in the system.
Sampling physically valid ligand-binding poses remains a major challenge in molecular docking, particularly for unseen or structurally diverse targets. We introduce PocketVina, a fast and memory-efficient, search-based docking framework that combines pocket prediction with systematic multi-pocket exploration. We evaluate PocketVina across four established benchmarks--PDBbind2020 (timesplit and unseen), DockGen, Astex, and PoseBusters--and observe consistently strong performance in sampling physically valid docking poses. PocketVina achieves state-of-the-art performance when jointly considering ligand RMSD and physical validity (PB-valid), while remaining competitive with deep learning-based approaches in terms of RMSD alone, particularly on structurally diverse and previously unseen targets. PocketVina also maintains state-of-the-art physically valid docking accuracy across ligands with varying degrees of flexibility. We further introduce TargetDock-AI, a benchmarking dataset we curated, consisting of over 500000 protein-ligand pairs, and a partition of the dataset labeled with PubChem activity annotations. On this large-scale dataset, PocketVina successfully discriminates active from inactive targets, outperforming a deep learning baseline while requiring significantly less GPU memory and runtime. PocketVina offers a robust and scalable docking strategy that requires no task-specific training and runs efficiently on standard GPUs, making it well-suited for high-throughput virtual screening and structure-based drug discovery.
The rapid advancements of Text-to-Image (T2I) models have ushered in a new phase of AI-generated content, marked by their growing ability to interpret and follow user instructions. However, existing T2I model evaluation benchmarks fall short in limited prompt diversity and complexity, as well as coarse evaluation metrics, making it difficult to evaluate the fine-grained alignment performance between textual instructions and generated images. In this paper, we present TIIF-Bench (Text-to-Image Instruction Following Benchmark), aiming to systematically assess T2I models' ability in interpreting and following intricate textual instructions. TIIF-Bench comprises a set of 5000 prompts organized along multiple dimensions, which are categorized into three levels of difficulties and complexities. To rigorously evaluate model robustness to varying prompt lengths, we provide a short and a long version for each prompt with identical core semantics. Two critical attributes, i.e., text rendering and style control, are introduced to evaluate the precision of text synthesis and the aesthetic coherence of T2I models. In addition, we collect 100 high-quality designer level prompts that encompass various scenarios to comprehensively assess model performance. Leveraging the world knowledge encoded in large vision language models, we propose a novel computable framework to discern subtle variations in T2I model outputs. Through meticulous benchmarking of mainstream T2I models on TIIF-Bench, we analyze the pros and cons of current T2I models and reveal the limitations of current T2I benchmarks. Project Page: https://a113n-w3i.github.io/TIIF_Bench/.
Anomaly detection in multivariate time series is an important problem across various fields such as healthcare, financial services, manufacturing or physics detector monitoring. Accurately identifying when unexpected errors or faults occur is essential, yet challenging, due to the unknown nature of anomalies and the complex interdependencies between time series dimensions. In this paper, we investigate transformer-based approaches for time series anomaly detection, focusing on the recently proposed iTransformer architecture. Our contributions are fourfold: (i) we explore the application of the iTransformer to time series anomaly detection, and analyse the influence of key parameters such as window size, step size, and model dimensions on performance; (ii) we examine methods for extracting anomaly labels from multidimensional anomaly scores and discuss appropriate evaluation metrics for such labels; (iii) we study the impact of anomalous data present during training and assess the effectiveness of alternative loss functions in mitigating their influence; and (iv) we present a comprehensive comparison of several transformer-based models across a diverse set of datasets for time series anomaly detection.
Predictive maintenance (PdM) has become a crucial element of modern industrial practice. PdM plays a significant role in operational dependability and cost management by decreasing unforeseen downtime and optimizing asset life cycle management. Machine learning and deep learning have enabled more precise forecasts of equipment failure and remaining useful life (RUL). Although many studies have been conducted on PdM, there has not yet been a standalone comparative study between regression- and classification-based approaches. In this review, we look across a range of PdM methodologies, while focusing more strongly on the comparative use of classification and regression methods in prognostics. While regression-based methods typically provide estimates of RUL, classification-based methods present a forecast of the probability of failure across defined time intervals. Through a comprehensive analysis of recent literature, we highlight key advancements, challenges-such as data imbalance and high-dimensional feature spaces-and emerging trends, including hybrid approaches and AI-enabled prognostic systems. This review aims to provide researchers and practitioners with an awareness of the strengths and compromises of various PdM methods and to help identify future research and build more robust, directed adaptive maintenance systems. Future work may include a systematic review of practical aspects such as public datasets, benchmarking platforms, and open-source tools to support the advancement of PdM research.
With the growing popularity of deep learning and foundation models for tabular data, the need for standardized and reliable benchmarks is higher than ever. However, current benchmarks are static. Their design is not updated even if flaws are discovered, model versions are updated, or new models are released. To address this, we introduce TabArena, the first continuously maintained living tabular benchmarking system. To launch TabArena, we manually curate a representative collection of datasets and well-implemented models, conduct a large-scale benchmarking study to initialize a public leaderboard, and assemble a team of experienced maintainers. Our results highlight the influence of validation method and ensembling of hyperparameter configurations to benchmark models at their full potential. While gradient-boosted trees are still strong contenders on practical tabular datasets, we observe that deep learning methods have caught up under larger time budgets with ensembling. At the same time, foundation models excel on smaller datasets. Finally, we show that ensembles across models advance the state-of-the-art in tabular machine learning and investigate the contributions of individual models. We launch TabArena with a public leaderboard, reproducible code, and maintenance protocols to create a living benchmark available at https://tabarena.ai.
The rapid advancement of AI, particularly large language models (LLMs), has raised significant concerns about the energy use and carbon emissions associated with model training and inference. However, existing tools for measuring and reporting such impacts are often fragmented, lacking systematic metric integration and offering limited support for correlation analysis among them. This paper presents WattsOnAI, a comprehensive software toolkit for the measurement, analysis, and visualization of energy use, power draw, hardware performance, and carbon emissions across AI workloads. By seamlessly integrating with existing AI frameworks, WattsOnAI offers standardized reports and exports fine-grained time-series data to support benchmarking and reproducibility in a lightweight manner. It further enables in-depth correlation analysis between hardware metrics and model performance and thus facilitates bottleneck identification and performance enhancement. By addressing critical limitations in existing tools, WattsOnAI encourages the research community to weigh environmental impact alongside raw performance of AI workloads and advances the shift toward more sustainable "Green AI" practices. The code is available at https://github.com/SusCom-Lab/WattsOnAI.