The Clean Energy Project researchers published a paper in Materials Horizons. In this project, there is a need to calibrate the computed results to better understand how they would compare to actual laboratory experiments. This is important because many of the candidate compounds have not been synthesized before and doing so is expensive and time consuming. The paper discusses a statistical modelling method to help better understand the screening results and how to better rank the candidate compounds for further study.

Paper Title: "A Bayesian Approach to Calibrating High-Throughput Virtual Screening Results and Application to Organic Photovoltaic Materials"

Authors: E. O. Pyzer-Knapp, G. N. Simm, A. Aspuru Guzik

Link to paper: http://pubs.rsc.org/en/content/articlelanding...00282f#!divAbstract