WebSep 25, 2024 · Machine Learning Meets Chemical Physics JCP Editors’ Choice 2024 ABSTRACT We introduce a machine learning method in which energy solutions from the Schrödinger equation are predicted using symmetry adapted atomic orbital features and a graph neural-network architecture. WebNov 15, 2024 · Recent research has explored the potential role of machine learning in constructing approximate quantum chemical methods 20, as well as predicting MP2 and coupled cluster energies from...
American Chemical Society
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OrbNet: Deep learning for quantum chemistry using symmetry …
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