Issue 3, 2016

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

Abstract

A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecular graph is extracted through the use of extended connectivity fingerprints, and exploited using a Gaussian process to calibrate both electronic properties such as frontier orbital energies, and optical gaps and device properties such as short circuit current density, open circuit voltage and power conversion efficiency. The Bayesian nature of this process affords a value for uncertainty in addition to each calibrated value. This allows the researcher to gain intuition about the model as well as the ability to respect its bounds.

Graphical abstract: A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

Supplementary files

Article information

Article type
Communication
Submitted
01 Dec 2015
Accepted
17 Feb 2016
First published
18 Feb 2016

Mater. Horiz., 2016,3, 226-233

Author version available

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

E. O. Pyzer-Knapp, G. N. Simm and A. Aspuru Guzik, Mater. Horiz., 2016, 3, 226 DOI: 10.1039/C5MH00282F

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