Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol
Author:
Affiliation:
1. Department of Chemistry and Department of Physics, Indiana University, 800 E. Kirkwood Avenue, Bloomington 47405, Indiana, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01241
Reference154 articles.
1. Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface
2. Permutationally invariant potential energy surfaces in high dimensionality
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