Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
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Title
Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
Authors
Keywords
artificial intelligence, machine learning, quantum chemistry, reactive force fields, ab initio, molecular dynamics, organic reaction mechanisms, graph convolutional neural networks, bifurcating potential energy surface
Journal
Chem
Volume -, Issue -, Pages -
Publisher
Elsevier BV
Online
2021-01-10
DOI
10.1016/j.chempr.2020.12.009
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