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
Publication Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie, Xiang Fu, Octavian-Eugen Ganea, Regina Barzilay, Tommi Jaakkola International Conference on Learning Representations | October 2021
Publication Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation Yao Li, Tong Wang, Juanrong Zhang, Bin Shao, Haipeng Gong, Yusong Wang, Xinheng He, Siyuan Liu, Tie-Yan Liu Advanced Theory and Simulations | September 2021 "Top Downloaded Article" Award, Cover Story Project
Publication Exploring deep learning for air pollutant emission estimation Lin Huang, Song Liu, Zeyuan Yang, Jia Xing, Jia Zhang, Jiang Bian, Siwei Li, Shovan Kumar Sahu, Shuxiao Wang, Tie-Yan Liu Geoscientific Model Development | July 2021, Vol 14(7): pp. 4641-4654
Publication Complementing sequence-derived features with structural information extracted from fragment libraries for protein structure prediction Siyuan Liu, Qijiang Xu, Tong Wang, Bin Shao, Jian Yin, Tie-Yan Liu BMC Bioinformatics | June 2021, Vol 22(1): pp. 351-351
Publication Machine-learning Nonconservative Dynamics for New Physics Detection Ziming Liu, Bohan Wang, Qi Meng, Wei Chen, Max Tegmark, Tie-Yan Liu Physical Review E | June 2021
