Publication SE(3) Equivariant Graph Neural Networks with Complete Local Frames weitao du, He Zhang, Yuanqi Du, Qi Meng, Wei Chen, Tie-Yan Liu, Nanning Zheng, Bin Shao ICML 2022 | July 2022
Publication Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu, Yingce Xia, Lijun Wu, Shufang Xie, Tao Qin, Wengang Zhou, Houqiang Li, Tie-Yan Liu KDD 2022 | July 2022
Publication Rapid Inference of Nitrogen Oxide Emissions Based on a Top-Down Method with a Physically Informed Variational Autoencoder Jia Xing, Siwei Li, Shuxin Zheng, Chang Liu, Xiaochun Wang, Lin Huang, Ge Song, Yihan He, Shuxiao Wang, Shovan Kumar Sahu, Jia Zhang, Jiang Bian, Yun Zhu, Tie-Yan Liu, Jiming Hao Environmental Science & Technology | July 2022, Vol 56(14): pp. 9903-9914
Publication Development of a Permeability Reduction Model Using Deep Learning for CO2 Hydrate Storage Alan Junji Yamaguchi, Toru Sato, Takaomi Tobase, Xinran wei, Lin Huang, Jia Zhang, Jiang Bian, Tie-Yan Liu OMAE 2022 | June 2022
Publication An Efficient Lorentz Equivariant Graph Neural Network for Jet Tagging Shiqi Gong, Qi Meng, Jue Zhang, Huilin Qu, Congqiao Li, Sitian Qian, Weitao Du, Zhi-Ming Ma, Tie-Yan Liu May 2022
Publication Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer Siyuan Liu, Yusong Wang, Yifan Deng, Liang He, Bin Shao, Jian Yin, Nanning Zheng, Tie-Yan Liu, Tong Wang Briefings in Bioinformatics | May 2022
Publication Structural insights into the SARS-CoV-2 Omicron RBD-ACE2 interaction Jun Lan, Xinheng He, Yifei Ren, Ziyi Wang, Huan Zhou, Shilong Fan, Chenyou Zhu, Dongsheng Liu, Bin Shao, Tie-Yan Liu, Qisheng Wang, Linqi Zhang, Jiwan Ge, Tong Wang, Xinquan Wang Cell Research | April 2022
Publication Driving black-box quantum thermal machines with optimal power/efficiency trade-offs using reinforcement learning Paolo Andrea Erdman, Frank Noé April 2022
Publication Learning to Extend Molecular Scaffolds with Structural Motifs Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin Segler, Marc Brockschmidt ICLR 2022 | April 2022 Github Project
Publication Deep learning to decompose macromolecules into independent Markovian domains Andreas Mardt, Tim Hempel, Cecilia Clementi, Frank Noé March 2022
