Enhancing Diffusion-Based Sampling with Molecular Collective Variables
通过分子集体变量增强扩散采样
Juno Nam, Bálint Máté, Artur P. Toshev, Manasa Kaniselvan, Rafael Gómez-Bombarelli, Ricky T. Q. Chen, Brandon Wood, Guan-Horng Liu, Benjamin Kurt Miller
机构
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FAIR at Meta(Meta的FAIR)
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MIT(麻省理工学院)
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University of Geneva(日内瓦大学)
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ETH Zurich(苏黎世联邦理工学院)
CommentsCompared to the previous version, this version includes new results on harmonic games and extensive-form games. Abstract abridged due to arXiv length constraints
Transferable Learning of Reaction Pathways from Geometric Priors
从几何先验中学习可转移的反应路径
Juno Nam, Miguel Steiner, Max Misterka, Soojung Yang, Avni Singhal, Rafael Gómez-Bombarelli
机构
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Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States(材料科学与工程系,麻省理工学院)
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Department of Mathematics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States(数学系,麻省理工学院)
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Computational and Systems Biology Program, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States(计算与系统生物学计划,麻省理工学院)