Shufang Xie
- MolXPT: Wrapping Molecules with Text for Generative Pre-training
2023/05/18 by Zequn Liu, Wei Zhang, Liu, Zequn +13 · 9 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computation and Language (cs.CL) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning in Bioinformatics #Machine Learning in Materials Science
- Unified 2D and 3D Pre-Training of Molecular Representations
2022/07/14 by J. Zhu, Zhu, Jinhua, Yingce Xia +13 · 5 citations
Chemistry · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Various Chemistry Research Topics
- BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning
2024/02/27 by Qizhi Pei, Lijun Wu, Pei, Qizhi +15 · 7 citations
Pharmacology, Toxicology and Pharmaceutics · Computer Science · Chemistry · #Chemical Reactions and Isotopes #Computational Drug Discovery Methods #History and advancements in chemistry
- Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
2025/02/11 by Yingce Xia, Peiran Jin, Xia, Yingce +89 · 1 voice · 11 citations
Computer Science · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Machine Learning (cs.LG) #cs.AI #cs.LG
- FABind: Fast and Accurate Protein-Ligand Binding
2023/10/10 by Qizhi Pei, Pei, Qizhi, Kaiyuan Gao +17 · 1 voice · 4 citations
#cs.LG #cs.AI #q-bio.BM
- De Novo Molecular Generation via Connection-aware Motif Mining
2023/02/02 by Zijie Geng, Shufang Xie, Geng, Zijie +15 · 4 citations
Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Protein Structure and Dynamics
- Direct Molecular Conformation Generation
2022/02/03 by J. Zhu, Zhu, Jinhua, Yingce Xia +20 · 3 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning in Materials Science #Protein Structure and Dynamics
- Retrosynthetic Planning with Dual Value Networks
2023/01/31 by Guoqing Liu, Di Xue, Liu, Guoqing +17 · 3 citations
Computer Science · #AI-based Problem Solving and Planning
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction
2022/06/20 by Qizhi Pei, Lijun Wu, Pei, Qizhi +14 · 2 citations
Computer Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Bioinformatics #Protein Structure and Dynamics
- Trust Region Preference Approximation: A simple and stable reinforcement learning algorithm for LLM reasoning
2025/04/06 by X. Su, Shufang Xie, Su, Xuerui +15 · 3 citations
Computer Science · #Multimodal Machine Learning Applications #Topic Modeling #Machine Learning and Data Classification