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
Publication Unsupervised Learning of Group Invariant and Equivariant Representations Robin Winter, Marco Bertolini, Tuan Le, Frank Noé, Djork-Arné Clevert Neural Information Processing Systems | September 2022
Publication Markov Field Models: scaling molecular kinetics approaches to large molecular machines Tim Hempel, Simon Olsson, Frank Noé September 2022 arXiv | September 2022
Publication Roadmap on Machine learning in electronic structure Frank Noé Electronic Structure | August 2022, Vol 4(2)
Publication Flow-matching – efficient coarse-graining molecular dynamics without forces Jonas Köhler, Yaoyi Chen, Andreas Krämer, Cecilia Clementi, Frank Noé August 2022 arXiv | August 2022
Publication Pareto-optimal cycles for power, efficiency and fluctuations of quantum heat engines using reinforcement learning Paolo Andrea Erdman, Alberto Rolandi, Paolo Abiuso, Martí Perarnau-Llobet, Frank Noé July 2022 arXiv | July 2022
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
Research
Research