Yan Jing | Searcharxiv

arXiv2026

SPD-Faith Bench: Diagnosing and Improving Faithfulness in Chain-of-Thought for Multimodal Large Language Models

Chain-of-Thought reasoning is widely used to improve the interpretability of multimodal large language models (MLLMs), yet the faithfulness of the generated reasoning traces remains unclear. Prior work has mainly focused on perceptual hallucinations, leaving reasoning level unfaithfulness underexplored. To isolate faithfulness from linguistic priors, we introduce SPD-Faith Bench, a diagnostic benchmark based on fine-grained image difference reasoning that enforces explicit visual comparison. Evaluations on state-of-the-art MLLMs reveal two systematic failure modes, perceptual blindness and perception-reasoning dissociation. We trace these failures to decaying visual attention and representation shifts in the residual stream. Guided by this analysis, we propose SAGE, a train-free visual evidence-calibrated framework that improves visual routing and aligns reasoning with perception. Our results highlight the importance of explicitly evaluating faithfulness beyond response correctness. Our benchmark and codes are available at https://github.com/Johanson-colab/SPD-Faith-Bench.

cs.CV↗

arXiv2025

Benchmarking foundation potentials against quantum chemistry methods for predicting molecular redox potentials

Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost associated with accurate quantum chemistry calculations. Machine learning foundation potentials (FPs) trained on extensive density functional theory (DFT) calculations offer a computationally efficient alternative. Here, we benchmark the MACE-OMol-0 and UMA FPs against a hierarchy of DFT functionals for predicting experimental molecular redox potentials for both electron transfer (ET) and proton-coupled electron transfer (PCET) reactions. We find that these FPs achieve exceptional accuracy for PCET processes, rivaling their target DFT method. However, the performance is diminished for ET reactions, particularly for multi-electron transfers involving reactive ions that are underrepresented in the OMol25 training data, revealing a key out-of-distribution limitation. To overcome this, we propose an optimal hybrid workflow that uses the FPs for efficient geometry optimization and thermochemical analysis, followed by a crucial single-point DFT energy refinement and an implicit solvation correction. This pragmatic approach provides a robust and scalable strategy for accelerating high-throughput virtual screening in sustainable chemistry.

physics.chem-ph↗