Journal
MATERIALS HORIZONS
Volume 3, Issue 3, Pages 226-233Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5mh00282f
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Funding
- Department of Energy [DE-SC0008733]
- FAS
- U.S. Department of Energy (DOE) [DE-SC0008733] Funding Source: U.S. Department of Energy (DOE)
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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.
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