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doi: 10.1126/science.aaw1147 , 10.5281/zenodo.3242635 , 10.5281/zenodo.3242634 , 10.48550/arxiv.1812.01729
pmid: 31488660
arXiv: 1812.01729
doi: 10.1126/science.aaw1147 , 10.5281/zenodo.3242635 , 10.5281/zenodo.3242634 , 10.48550/arxiv.1812.01729
pmid: 31488660
arXiv: 1812.01729
Efficient sampling of equilibrium states Molecular dynamics or Monte Carlo methods can be used to sample equilibrium states, but these methods become computationally expensive for complex systems, where the transition from one equilibrium state to another may only occur through rare events. Noé et al. used neural networks and deep learning to generate distributions of independent soft condensed-matter samples at equilibrium (see the Perspective by Tuckerman). Supervised training is used to construct invertible transformations between the coordinates of the complex system of interest and simple Gaussian coordinates of the same dimensionality. Thus, configurations can be sampled in this simpler coordinate system and then transformed back into the complex one using the correct statistical weighting. Science , this issue p. eaaw1147 ; see also p. 982
Chemical Physics (physics.chem-ph), FOS: Computer and information sciences, Computer Science - Machine Learning, Statistical Mechanics (cond-mat.stat-mech), Machine Learning, Deep Learning, Statistical Mechanics, Molecular Dynamics, FOS: Physical sciences, Machine Learning (stat.ML), Machine Learning (cs.LG), Statistics - Machine Learning, Physics - Chemical Physics, Condensed Matter - Statistical Mechanics
Chemical Physics (physics.chem-ph), FOS: Computer and information sciences, Computer Science - Machine Learning, Statistical Mechanics (cond-mat.stat-mech), Machine Learning, Deep Learning, Statistical Mechanics, Molecular Dynamics, FOS: Physical sciences, Machine Learning (stat.ML), Machine Learning (cs.LG), Statistics - Machine Learning, Physics - Chemical Physics, Condensed Matter - Statistical Mechanics
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