title: Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach.
abstract: 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%.
authors: Department of Chemistry and Chemical Biology, 12 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: Rafael
authors: 0000-0002-9495-8599
authors: R
authors: Gómez-Bombarelli
authors: Department of Chemistry and Chemical Biology, 12 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: Jorge
authors: J
authors: Aguilera-Iparraguirre
authors: Department of Chemistry and Chemical Biology, 12 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: Timothy D
authors: TD
authors: Hirzel
authors: John A. Paulson School of Engineering and Applied Sciences, 33 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: David
authors: D
authors: Duvenaud
authors: John A. Paulson School of Engineering and Applied Sciences, 33 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: Dougal
authors: D
authors: Maclaurin
authors: Department of Chemistry and Chemical Biology, 12 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: Martin A
authors: MA
authors: Blood-Forsythe
authors: Samsung Research America, 255 Main Street, Suite 702, Cambridge, Massachusetts 02142, USA.
authors: Hyun Sik
authors: HS
authors: Chae
authors: Department of Electrical Engineering and Computer Science, 77 Massachusetts Avenue, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Markus
authors: M
authors: Einzinger
authors: Department of Materials Science and Engineering, 77 Massachusetts Avenue, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Dong-Gwang
authors: DG
authors: Ha
authors: Department of Electrical Engineering and Computer Science, 77 Massachusetts Avenue, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Tony
authors: T
authors: Wu
authors: Department of Chemistry, 77 Massachusetts Avenue, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Georgios
authors: G
authors: Markopoulos
authors: Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16678, Korea.
authors: Soonok
authors: S
authors: Jeon
authors: Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16678, Korea.
authors: Hosuk
authors: H
authors: Kang
authors: Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16678, Korea.
authors: Hiroshi
authors: H
authors: Miyazaki
authors: Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16678, Korea.
authors: Masaki
authors: M
authors: Numata
authors: Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16678, Korea.
authors: Sunghan
authors: S
authors: Kim
authors: Department of Chemistry, 77 Massachusetts Avenue, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Wenliang
authors: W
authors: Huang
authors: Samsung Research America, 255 Main Street, Suite 702, Cambridge, Massachusetts 02142, USA.
authors: Seong Ik
authors: SI
authors: Hong
authors: Department of Electrical Engineering and Computer Science, 77 Massachusetts Avenue, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors: Marc
authors: M
authors: Baldo
authors: John A. Paulson School of Engineering and Applied Sciences, 33 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: Ryan P
authors: RP
authors: Adams
authors: Department of Chemistry and Chemical Biology, 12 Oxford Street, Harvard University, Cambridge, Massachusetts 02138, USA.
authors: Alán
authors: 0000-0002-8277-4434
authors: A
authors: Aspuru-Guzik