Srikanth Pilla

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.