1 citations · 1 across the 3 of their papers we have counts for
7 papers
Bohrium + SciMaster: Building the Infrastructure and Ecosystem for Agentic Science at Scale
Linfeng Zhang, Siheng Chen, Yuzhu Cai +46
AI agents are emerging as a practical way to run multi-step scientific workflows that interleave reasoning with tool use and verification, pointing to a shift from isolated AI-assi…
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Yongqi Jin, Jun-Jie Wang, Fanjie Xu +6
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretatio…
Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction Modeling
Lirong Wu, Junjie Wang, Zhifeng Gao +6
Organic reaction, the foundation of modern chemical industry, is crucial for new material development and drug discovery. However, deciphering reaction mechanisms and modeling mult…
SynBridge: Bridging Reaction States via Discrete Flow for Bidirectional Reaction Prediction
Haitao Lin, Junjie Wang, Zhifeng Gao +5
The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pair…
pUniFind: a unified large pre-trained deep learning model pushing the limit of mass spectra interpretation
Jiale Zhao, Pengzhi Mao, Kaifei Wang +12
Deep learning has advanced mass spectrometry data interpretation, yet most models remain feature extractors rather than unified scoring frameworks. We present pUniFind, the first l…
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
Shuqi Lu, Xiaohong Ji, Bohang Zhang +5
Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and mat…