Author

Xiao-Jian Wang

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#quantum computing Nov 2025

One-Shot Rational Design of Covalent Drugs with CovalentLab

CovalentLab is introduced, an interactive computational platform that integrates ligand-based and warhead-based strategies into a unified workflow for the rational design of covalent ligands and enables the prediction and ranking of nine classes of covalent-binding residues in proteins according to their reactivity.

Xi Xue, Xiangying Liu, Xue Liu et al. · JACS Au · 4 citations · ⚡1

#machine learning Open access Jul 2025

RSGPT: a generative transformer model for retrosynthesis planning pre-trained on ten billion datapoints

RSGPT, a generative model pre-trained on ten billion data points, achieving state-of-the-art performance for synthesis planning, and introduces reinforcement learning to capture the relationships among products, reactants, and templates more accurately.

Yafeng Deng, Xinda Zhao, Hanyu Sun et al. · Nature Communications · 18 citations · ⚡2

Jun 2026

Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

Nuclear Magnetic Resonance spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise, so NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

Zheng Fang, Yang Chen, Yusen Tan et al. · arXiv.org · 0 citations