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
Publication Unsupervised Learning of Group Invariant and Equivariant Representations Robin Winter, Marco Bertolini, Tuan Le, Frank Noé, Djork-Arné Clevert 2022 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
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
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
