13 citations · 23 across the 12 of their papers we have counts for
6 papers · 1 filter
Scaffold-Conditioned Preference Triplets for Controllable Molecular Optimization with Large Language Models
Yi Xiong, Liang Xiong, Xiaohong Ji +4
Molecular property optimization is central to drug discovery, yet many deep learning methods rely on black-box scoring and offer limited control over scaffold preservation, often p…
SpecXMaster Technical Report
Yutang Ge, Yaning Cui, Hanzheng Li +15
Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intel…
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…
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…
Uni-Mol2: Exploring Molecular Pretraining Model at Scale
Xiaohong Ji, Zhen Wang, Zhifeng Gao +4
In recent years, pretraining models have made significant advancements in the fields of natural language processing (NLP), computer vision (CV), and life sciences. The significant…