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20232026
most citedAgentic reinforcement learning empowers next-generation chemical language models for molecular design and synthesis

2 citations · 5 across the 9 of their papers we have counts for

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physics.chem-ph2025

BioMD: All-atom Generative Model for Biomolecular Dynamics Simulation

Bin Feng, Jiying Zhang, Xinni Zhang +2

Molecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their uti…

physics.comp-ph2025

A Novel 4-D Dataset Paradigm for Studying Complete Ligand-Protein Dissociation Dynamics

Maodong Li, Jiying Zhang, Zhe Wang +7

The kinetics and dynamics of drug-protein binding and dissociation are crucial to understanding drug absorption and metabolism. Despite advances in artificial intelligence (AI) too…