Publication Driving black-box quantum thermal machines with optimal power/efficiency trade-offs using reinforcement learning Paolo Andrea Erdman, Frank Noé April 2022 arXiv | 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 bioarXiv preprint | March 2022
Publication Electronic excited states in deep variational Monte Carlo Mike Entwistle, Zeno Schätzle, Paolo A. Erdman, Jan Hermann, Frank Noé March 2022 arXiv | 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 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 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 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
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