Author

Shuhao Zhang

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Open access Oct 2026

AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale

Mechanistic modeling of chemical transformations offers a compelling basis for understanding reactivity and allows for prediction of reaction outcomes before attempting experiments. Despite progress in machine-learned interatomic potentials (MLIPs), we demonstrate that available models lack the accuracy for diverse rea...

Dylan M. Anstine, Qi-Yuan Zhao, Roman Zubatyuk et al. · Science Advances · 13 citations · ⚡1

Preprint Aug 2026

MolecularCanvas: LLM-assisted Small-Molecule Drug Discovery via Structure-Guided Constraints

MolecularCanvas is an interactive system that enables users to iteratively construct an optimization context by integrating high-level goals, structure-level annotations, property constraints, and reference-based preferences that guides the generation of candidate molecules across diverse molecular structures.

Haoyu Dong, Rui Sheng, Shu-Hao Zhang et al. · 0 citations