A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
M. Gastegger,
A. McSloy,
M. Luya
et al.
Abstract:The emergence of machine learning methods in quantum chemistry provides new methods to revisit an old problem: Can the predictive accuracy of electronic structure calculations be decoupled from their numerical bottlenecks? Previous attempts to answer this question have, among other methods, given rise to semi-empirical quantum chemistry in minimal basis representation. We present an adaptation of the recently proposed SchNet for Orbitals (SchNOrb) deep convolutional neural network model [Nature Commun. 10, 502… Show more
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