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Issue 3, 2016
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A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

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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

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Publication details

The article was received on 01 Dec 2015, accepted on 17 Feb 2016 and first published on 18 Feb 2016


Article type: Communication
DOI: 10.1039/C5MH00282F
Citation: Mater. Horiz., 2016,3, 226-233
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    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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