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个人简介
My main interest is in using computers to accelerate the discovery of new materials, by using a combination of physics-based simulations, cheminformatics, machine learning, and automated experimentation. The promises and challenges of these efforts have been summarized in recent workshop reports by NIST and DOE, the Mission Innovation initiative, and the NSF. More generally, I am interested in the integration of modern computational techniques into the chemistry curriculum at all levels.
I am currently leading a multi-institutional effort to develop a robotic system—capable of performing the equivalent of a year of human experimentation in less than a week of operation—for the discovery of new organohalide perovskite materials. This project was highlighted at the 2019 DARPA AI Colloquium. Capturing a comprehensive description of the experiment in machine readable form allows us to apply machine learning methods to accelerate the discovery of new materials and extract new thermodynamic rules for perovskite formation, and provide comprehensive, reproducible and A second effort is an initiative to harness the unpublished failures and marginal successes in laboratory notebooks ("dark reactions"), turn them into digital data, and use that to advance hydrothermal synthesis of templated metal oxide materials. A subproject within this effort is the role human factors in scientific decision making, and development of methods to improve the quality of experiment plans.
研究兴趣
论文共 137 篇作者统计合作学者相似作者
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Seoin Back,Alan Aspuru-Guzik,Michele Ceriotti, Ganna Gryn'ova, Bartosz Grzybowski,Geun Ho Gu,Jason Hein,Kedar Hippalgaonkar, Rodrigo Hormazabal,Yousung Jung,Seonah Kim,Woo Youn Kim,
DIGITAL DISCOVERYno. 1 (2024): 23-33
crossref(2024)
DIGITAL DISCOVERYno. 3 (2024): 447-448
Journal of Chemical Education (2024)
Journal of the American Chemical Societyno. 40 (2023): 21699-21716
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JOURNAL OF CHEMICAL EDUCATIONno. 9 (2023): 3445-3453
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DIGITAL DISCOVERYno. 1 (2023): 12-27
CHEMISTRY OF MATERIALSno. 2 (2023): 801-803
Acta crystallographica. Section C, Structural chemistryno. Pt 1 (2023): 12-17
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