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Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole. (2015) Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation, 11 (5). pp. 2087-2096.

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Official URL: http://edoc.unibas.ch/43348/

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Abstract

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantum chemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1549-9618
e-ISSN:1549-9626
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:12 Apr 2017 11:36
Deposited On:20 Jun 2016 09:00

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