6 papers · 1 filter
PRL-Bench: A Comprehensive Benchmark Evaluating LLMs' Capabilities in Frontier Physics Research
Tingjia Miao, Wenkai Jin, Muhua Zhang +19
The paradigm of agentic science requires AI systems to conduct robust reasoning and engage in long-horizon, autonomous exploration. However, current scientific benchmarks remain co…
From Human Labels to Literature: Semi-Supervised Learning of NMR Chemical Shifts at Scale
Yongqi Jin, Yecheng Wang, Jun-jie Wang +3
Accurate prediction of nuclear magnetic resonance (NMR) chemical shifts is fundamental to spectral analysis and molecular structure elucidation, yet existing machine learning metho…
Unified Cross-Scale 3D Generation and Understanding via Autoregressive Modeling
Shuqi Lu, Haowei Lin, Lin Yao +6
3D structure modeling is essential across scales, enabling applications from fluid simulation and 3D reconstruction to protein folding and molecular docking. Yet, despite shared 3D…
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…
Intelligent System for Automated Molecular Patent Infringement Assessment
Yaorui Shi, Sihang Li, Taiyan Zhang +12
Automated drug discovery offers significant potential for accelerating the development of novel therapeutics by substituting labor-intensive human workflows with machine-driven pro…