no code implementations • 31 Oct 2024 • Liang He, Peiran Jin, Yaosen Min, Shufang Xie, Lijun Wu, Tao Qin, Xiaozhuan Liang, Kaiyuan Gao, Yuliang Jiang, Tie-Yan Liu
Proteins, essential to biological systems, perform functions intricately linked to their three-dimensional structures.
no code implementations • 14 Oct 2024 • Yuxuan Ren, Dihan Zheng, Chang Liu, Peiran Jin, Yu Shi, Lin Huang, Jiyan He, Shengjie Luo, Tao Qin, Tie-Yan Liu
To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm.
no code implementations • 8 Jun 2023 • Shuxin Zheng, Jiyan He, Chang Liu, Yu Shi, Ziheng Lu, Weitao Feng, Fusong Ju, Jiaxi Wang, Jianwei Zhu, Yaosen Min, He Zhang, Shidi Tang, Hongxia Hao, Peiran Jin, Chi Chen, Frank Noé, Haiguang Liu, Tie-Yan Liu
In this paper, we introduce a novel deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems.