arXiv subjects

Zhichao Tan

Publications and source records attributed to Zhichao Tan.

2 recordsLinked to original sources

arXiv2026

ViCoR: Reliable Molecular Structure Extraction via Spatially Aligned Verification and Executable Revision

Reliable optical chemical structure recognition (OCSR) is essential for building high-quality chemical data from scientific literature, yet even small recognition errors can propagate into chemical databases and downstream models. In practice, recognized structures often require manual inspection and correction before use, making large-scale data curation costly and difficult to scale. We therefore study Selective Structure Recognition (SSR), a post-recognition setting that automatically produces reliable structured outputs while rejecting unresolved cases. Selection-only approaches can improve reliability by rejection, but cannot create additional correct outputs beyond those produced by the base recognizer. We propose ViCoR, a repair-before-rejection framework for iterative VerIfiCatiOn and Revision. Its key idea is to make observation-prediction correspondence explicit: coordinate-preserving rendering establishes spatial correspondence between the source image and predicted structure, while index anchoring maps localized visual discrepancies to executable graph edits without full-structure regeneration. A shared VLM is progressively trained from verification to revision. On two real-world OCSR benchmarks, ViCoR improves overall accuracy from 73.53\% to 88.26\% and from 61.83\% to 84.32\%, while achieving over 97\% accepted accuracy at 85--89\% coverage. The resulting molecular data further improve reaction-extraction F1 by 15.5 points and literature-sourced reaction prediction accuracy by 7.7 and 5.8 points, demonstrating the value of automated reliability control for scientific data curation and downstream chemical learning.

cs.CV↗

arXiv2026

Learning Transferable Reaction Mechanisms from Visual Chemical Knowledge

Reaction mechanisms describe the step-by-step transformations underlying chemical reactions and are central to reaction analysis and synthesis. Learning-based models have achieved strong performance on established mechanism-prediction benchmarks, but transferring them to unseen chemistry remains challenging. Such transfer is difficult because familiar mechanisms must be applied to unfamiliar molecular structures, and some target mechanisms may be poorly covered by the training data. To address these challenges, we introduce MechaVLM, a visual framework that combines transferable chemical representations with external mechanistic knowledge. It learns reusable visual features through multiscale chemical grounding and cross-rendering contrastive learning. For open-book prediction, MechaVLM retrieves a fixed set of precedents from 70,384 literature mechanism figures and re-reads relevant visual evidence as the molecular state evolves, directly using the figures without symbolic mechanism parsing. An atom-indexed language decoder then recursively generates executable electron edits to construct the complete mechanism. We further introduce MechBench, a challenging literature-derived benchmark with 2,184 mechanisms and 9,146 elementary steps. Across cross-dataset and literature-derived benchmarks, MechaVLM establishes strong zero-shot mechanism prediction. Its closed-book model alone improves Step/Pathway Top-1 by 12.50/13.93 percentage points on FlowER-to-ReactMech transfer, while external visual precedents unlock further gains on challenging OOD reactions. The learned representation also generalizes beyond mechanism prediction to atom mapping and reaction center prediction.

cs.CE↗