Machine Learning for Molecular Simulation
نویسندگان
چکیده
منابع مشابه
Machine learning molecular dynamics for the simulation of infrared spectra.
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio ...
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ژورنال
عنوان ژورنال: Annual Review of Physical Chemistry
سال: 2020
ISSN: 0066-426X,1545-1593
DOI: 10.1146/annurev-physchem-042018-052331