Tests of Artificial Neural Network-Based Diabatization Approaches on Simple 1D Models
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00083
Abstract: Recently, a novel diabatization scheme has been proposed [ ShuY., ; TruhlarD. G., J. Chem. Theory Comput. 2020, 16, 6456–6464]32886513 using artificial neural networks. Most importantly, the method almost exclusively requires the knowledge of adiabatic… read more here.
Keywords: diabatization; network based; based diabatization; artificial neural ... See more keywords
Fast and accurate excited states predictions: machine learning and diabatization
Sign Up to like & getrecommendations! Published in 2024 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp05685f
Abstract: The efficiency of machine learning algorithms for electronically excited states is far behind ground-state applications. One of the underlying problems is the insufficient smoothness of the fitted potential energy surfaces and other properties in the… read more here.
Keywords: diabatization; machine learning; property based; regression ... See more keywords