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Molecular Force Fields with Gradient-Domain Machine Learning: Dynamics of Small Molecules with Coupled Cluster Forces
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This article is published in Bulletin of the American Physical Society.The article was published on 2019-03-06 and is currently open access. It has received 1 citations till now. The article focuses on the topics: Domain (software engineering) & Coupled cluster.read more
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Generating transition states of isomerization reactions with deep learning
TL;DR: A novel method to generate three-dimensional transition state structures for isomerization reactions using reactant and product geometries using graph neural network and least squares optimization to reconstruct the coordinates based on which entries of the distance matrix the model perceives to be important.