Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics
Sign Up to like & getrecommendations! Published in 2022 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2120333119
Abstract: Significance Machine learning is revolutionizing computational chemistry by greatly reducing the computational difficulty of many simulations performed by computational chemists while maintaining accuracies of 1 kcal/mol or better. A major challenge in this field is… read more here.
Keywords: dynamically responsive; chemistry; deep learning; chemical ... See more keywords