Gang Li

Feiyang Cai, Jiahui Bai, Tao Tang et al.

Precise recognition, editing, and generation of molecules are essential prerequisites for both chemists and AI systems tackling various chemical tasks. We present MolLangBench, a comprehensive benchmark designed to evaluate fundamental molecule-language interface tasks: language-prompted molecular structure recognition, editing, and generation. To ensure high-quality, unambiguous, and deterministic outputs, we construct the recognition tasks using automated cheminformatics tools, and curate editing and generation tasks through rigorous expert annotation and validation. MolLangBench supports the evaluation of models that interface language with different molecular representations, including linear strings, molecular images, and molecular graphs. Evaluations of state-of-the-art models reveal significant limitations: the strongest model (GPT-5) achieves $86.2\%$ and $85.5\%$ accuracy on recognition and editing tasks, which are intuitively simple for humans, and performs even worse on the generation task, reaching only $43.0\%$ accuracy. These results highlight the shortcomings of current AI systems in handling even preliminary molecular recognition and manipulation tasks. We hope MolLangBench will catalyze further research toward more effective and reliable AI systems for chemical applications.

Elham Kiyani, Amit Makarand Deshpande, Madhura Limaye et al.

Fiber reinforcement and polymer matrix respond differently to manufacturing conditions due to mismatch in coefficient of thermal expansion and matrix shrinkage during curing of thermosets. These heterogeneities generate residual stresses over multiple length scales, whose partial release leads to process-induced deformation (PID), requiring accurate prediction and mitigation via optimized non-isothermal cure cycles. This study considers a unidirectional AS4 carbon fiber/amine bi-functional epoxy prepreg and models PID using a two-mechanism framework that accounts for thermal expansion/shrinkage and cure shrinkage. The model is validated against manufacturing trials to identify initial and boundary conditions, then used to generate PID responses for a diverse set of non-isothermal cure cycles (time-temperature profiles). Building on this physics-based foundation, we develop a data-driven surrogate based on Deep Operator Networks (DeepONets). A DeepONet is trained on a dataset combining high-fidelity simulations with targeted experimental measurements of PID. We extend this to a Feature-wise Linear Modulation (FiLM) DeepONet, where branch-network features are modulated by external parameters, including the initial degree of cure, enabling prediction of time histories of degree of cure, viscosity, and deformation. Because experimental data are available only at limited time instances (for example, final deformation), we use transfer learning: simulation-trained trunk and branch networks are fixed and only the final layer is updated using measured final deformation. Finally, we augment the framework with Ensemble Kalman Inversion (EKI) to quantify uncertainty under experimental conditions and to support optimization of cure schedules for reduced PID in composites.

Haojia Lin, Xiaoyu Tan, Yulei Qin et al.

Computer-using agents (CUAs) enable task completion through natural interaction with operating systems and software interfaces. While script-based verifiers are widely adopted for evaluation, they suffer from limited scalability and inability to provide step-wise assessment. Reward models offer promising alternatives, but their effectiveness on CUA evaluation remains largely underexplored. To address this gap, we present CUARewardBench, comprising four key contributions: (1) First-ever Comprehensive CUA Reward Benchmark: We introduce the first benchmark for evaluating both outcome reward models (ORM) and process reward models (PRM) on CUA tasks, enabling systematic assessment across trajectory-level and step-level evaluation. (2) Diverse, Practical and Reliable Dataset: CUARewardBench encompasses trajectories from 10 software categories and 7 agent architectures with varying performance levels (25.9%-50.8% success rates). All trajectories are expertly annotated through carefully designed protocols, with rigorous quality control to ensure reliability and practical applicability. (3) Comprehensive Analysis and Insights: Through extensive experiments across 7 vision-language models and 3 prompt templates, we reveal critical limitations of current CUA RMs, including insufficient visual reasoning capabilities, knowledge deficiencies, and the superiority of general VLMs over specialized CUA models for reward evaluation. (4) Unanimous Prompt Ensemble (UPE): Based on the insights from our comprehensive analysis, we propose UPE, a novel ensemble method that significantly enhances reward model reliability through strict unanimous voting and strategic prompt-template configurations. UPE achieves 89.8% precision and 93.3% NPV for ORM, and 81.7% precision and 85.1% NPV for PRM, substantially outperforming single VLMs and traditional ensemble approaches.