期刊
NEW JOURNAL OF PHYSICS
卷 15, 期 -, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1367-2630/15/9/095003
关键词
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资金
- Office of Science of the US DOE [DE-AC02-06CH11357]
- DFG
- Einstein Foundation
- EU
- European Community [IEF 273039]
- National Research Foundation of Korea
- Ministry of Education, Science, and Technology [R31-10008]
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a 'quantum machine' is similar, and sometimes superior, to modern quantum-chemical methods-at negligible computational cost.
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