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
Publication Electronic excited states in deep variational Monte Carlo Mike Entwistle, Zeno Schätzle, Paolo A. Erdman, Jan Hermann, Frank Noé March 2022
Publication Identifying optimal cycles in quantum thermal machines with reinforcement-learning Paolo A. Erdman, Frank Noé npj Quantum Information | January 2022, Vol 8
Publication Mimicking atmospheric photochemical modeling with a deep neural network Jia Xing, Shuxin Zheng, Siwei Li, Lin Huang, Xiaochun Wang, James T Kelly, Shuxiao Wang, Chang Liu, Carey J. Jang, Yun Zhu, Jia Zhang, Jiang Bian, Tie-Yan Liu, Jiming Hao Atmospheric Research | December 2021, Vol 265: pp. 105919
Publication FS-Mol: A Few-Shot Learning Dataset of Molecules Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin Segler, Nadine Schneider, Marc Brockschmidt NeurIPS 2021 | December 2021 Github Project
Publication Do Transformers Really Perform Badly for Graph Representation? Chengxuan Ying, Tianle Cai, Shengjie Luo, Shuxin Zheng, Guolin Ke, Di He, Yanming Shen, Tie-Yan Liu NeurIPS 2021 | December 2021 Project
