Publication Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing Yusong Wang, Tong Wang, Shaoning Li, Xinheng He, Mingyu Li, Zun Wang, Nanning Zheng, Bin Shao, Tie-Yan Liu Nature Communications | January 2024, Vol 15(313)
Publication CREaTor: zero-shot cis-regulatory pattern modeling with attention mechanisms. Genome Biology Yongge Li, Fusong Ju, Zhiyuan Chen, Yiming Qu, Huanhuan Xia, Liang He, Jianwei Zhu, Lijun Wu, Bin Shao, Pan Deng Genome biology | November 2023
Publication Re-evaluating Retrosynthesis Algorithms with Syntheseus Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler Faraday Discussions | October 2023
Publication MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design Xiang Fu, Tian Xie, Andrew S. Rosen, Tommi Jaakkola, Jake Smith ICLR 2024 | October 2023 Github
Publication Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning 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 June 2023 Video
Publication Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde, Bruno Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin, Frank Noé, Ryota Tomioka NeurIPS 2023 | February 2023
Publication Two for one: Diffusion models and force fields for coarse-grained molecular dynamics Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang, Daniel Zügner, Marco Federici, Cecilia Clementi, Frank Noé, Rianne van den Berg, Robert Pinsler Journal of Chemical Theory and Computation | February 2023, Vol 19(18): pp. 6151-6159
Publication Re-Evaluating Chemical Synthesis Planning Algorithms Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Guoqing Liu, Marwin Segler NeurIPS 2022 (AI for Science: Progress and Promises Workshop) | December 2022 Project
Publication Does Momentum Change the Implicit Regularization on Separable Data? Bohan Wang, Qi Meng, Huishuai Zhang, Ruoyu Sun, Wei Chen, Zhi-Ming Ma, Tie-Yan Liu NeurIPS 2022 | November 2022
Publication BioGPT: Generative Pre-trained Transformer for Biomedical Text Generation and Mining Renqian Luo, Liai Sun, Yingce Xia, Tao Qin, Sheng Zhang, Hoifung Poon, Tie-Yan Liu Briefings in Bioinformatics | November 2022, Vol 23(6) Github
