Virtual screening is becoming a ground-breaking tool for molecular discovery due to the exponential growth of available computer time and constant improvement of simulation and machine learning techniques. We report an integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing. After exploring a search space of 1.6 million molecules and screening over 400,000 of them using time-dependent density functional theory, we identified thousands of promising novel organic light-emitting diode molecules across the visible spectrum. Our team collaboratively selected the best candidates from this set. The experimentally determined external quantum efficiencies for these synthesized candidates were as large as 22%.
@article{bombarelli2016oleds,
year = {2016},
author = {G{\'o}mez-Bombarelli, Rafael and Aguilera-Iparraguirre, Jorge and Hirzel, Timothy D. and Duvenaud, David and Maclaurin, Dougal and Blood-Forsythe, Martin A. and Chae, Hyun Sik and Einzinger, Markus and Ha, Dong-Gwang and Wu, Tony and Markopolous, Georgios and Jeon, Soonok and Kang, Hosuk and Miyazaki, Hiroshi and Numata, Masaki and Kim, Sunghan and Huang, Wenliang and Hong, Seong Ik and Baldo, Marc and Adams, Ryan P. and Aspuru-Guzik, Alan},
title = {Design of Efficient Molecular Organic Light-Emitting Diodes by a High-Throughput Virtual Screening and Experimental Approach},
journal = {Nature Materials},
volume = {15},
number = {10},
pages = {1120--1127},
keywords = {chemistry, automated design}
}