1 code implementation • 29 Mar 2024 • Kaiyuan Gao, Qizhi Pei, Jinhua Zhu, Kun He, Lijun Wu
Molecular docking is a pivotal process in drug discovery.
2 code implementations • 3 Mar 2024 • Qizhi Pei, Lijun Wu, Kaiyuan Gao, Jinhua Zhu, Yue Wang, Zun Wang, Tao Qin, Rui Yan
The integration of biomolecular modeling with natural language (BL) has emerged as a promising interdisciplinary area at the intersection of artificial intelligence, chemistry and biology.
1 code implementation • 27 Feb 2024 • Qizhi Pei, Lijun Wu, Kaiyuan Gao, Xiaozhuan Liang, Yin Fang, Jinhua Zhu, Shufang Xie, Tao Qin, Rui Yan
However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of molecular structures, particularly in their textual representations (e. g., IUPAC).
Ranked #1 on Molecule Captioning on ChEBI-20
1 code implementation • 11 Oct 2023 • Qizhi Pei, Wei zhang, Jinhua Zhu, Kehan Wu, Kaiyuan Gao, Lijun Wu, Yingce Xia, Rui Yan
Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery.
Ranked #2 on Text-based de novo Molecule Generation on ChEBI-20
1 code implementation • NeurIPS 2023 • Qizhi Pei, Kaiyuan Gao, Lijun Wu, Jinhua Zhu, Yingce Xia, Shufang Xie, Tao Qin, Kun He, Tie-Yan Liu, Rui Yan
In this work, we propose $\mathbf{FABind}$, an end-to-end model that combines pocket prediction and docking to achieve accurate and fast protein-ligand binding.
1 code implementation • 27 Aug 2023 • Kaiyuan Gao, Sunan He, Zhenyu He, Jiacheng Lin, Qizhi Pei, Jie Shao, Wei zhang
Generative pre-trained transformer (GPT) models have revolutionized the field of natural language processing (NLP) with remarkable performance in various tasks and also extend their power to multimodal domains.
2 code implementations • 20 Jun 2022 • Qizhi Pei, Lijun Wu, Jinhua Zhu, Yingce Xia, Shufang Xie, Tao Qin, Haiguang Liu, Tie-Yan Liu, Rui Yan
Accurate prediction of Drug-Target Affinity (DTA) is of vital importance in early-stage drug discovery, facilitating the identification of drugs that can effectively interact with specific targets and regulate their activities.
Ranked #1 on Drug Discovery on KIBA