期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 57, 期 16, 页码 4164-4169出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201709686
关键词
artificial intelligence; computational chemistry; machine learning; quantum mechanics
资金
- Swiss National Science foundation (NCCR MARVEL) [PP00P2_138932, 407540_167186 NFP 75 Big Data, 200021_175747]
- Swiss National Science Foundation (SNF) [PP00P2_138932, 200021_175747] Funding Source: Swiss National Science Foundation (SNF)
Rather than numerically solving the computationally demanding equations of quantum or statistical mechanics, machine learning methods can infer approximate solutions by interpolating previously acquired property data sets of molecules and materials. The case is made for quantum machine learning: An inductive molecular modeling approach which can be applied to quantum chemistry problems.
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