Quantum Chemistry Meets Machine Learning: Autonomous Computational Workflow for Chemical Discovery

Automation has long been revolutionizing our modern society since the first industrial revolution and has the potential to provide sufficient productivity forces for revolution is ongoing in computational sciences. Quantum chemistry software and modern computers have developed to a stage where virtu...

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Detalles Bibliográficos
Autor Principal: Duan, Chenru
Outros autores: Kulik, Heather J.
Formato: Thesis
Publicado: Massachusetts Institute of Technology 2023
Acceso en liña:https://hdl.handle.net/1721.1/147418