Talk: Designing New Energy Materials with Machine Learning
1:30 - 2pm
Designing new materials is vital to address pressing societal challenges in health, en-ergy and sustainability. However, the space of hypothetical materials to be considered is incredibly large, and only a small fraction of possible compounds can ever be tested experimentally. Computational techniques, in particular, atomistic simulation and machine learning (ML), offer an avenue to rapidly invent new materials and navigate this enormous space. Together, they can be used to infer complex design principles and identify high-quality candidates for experimental validation more rapidly and efficiently than trial-and-error experimentation. Here, we will discuss how ML tools combined with physics-based simulation has enabled materials innovation in areas like catalysis, batteries or therapeutics, and highlight how hyperparameter optimization can make or break a materials design pipeline.
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11/16/2021 1:30 pm11/16/2021 2:00 pmAmerica/Los_AngelesTalk: Designing New Energy Materials with Machine LearningSigOpt AI & HPC Summit 2021 - Virtual & Free
Rafael Gomez-Bombarelli (Rafa) is the Jeffrey Cheah Assistant Professor at MIT’s Department of Materials Science and Engineering since 2018. His works aims to fuse machine learning and atomistic simulations for designing materials and their transformations. The Gomez-Bombarelli group works across molecular, crystalline and polymer matter, combining novel computational tools in optimization, inverse design, surrogate modeling and active learning with simulation approaches like quantum chemistry and molecular dynamics. Through collaborations at MIT and beyond, they develop new practical materials such as therapeutic peptides, organic electronics for displays, electrolytes for batteries, or inorganic oxides for sustainably catalysis. Rafa received BS, MS, and PhD (2011) degrees in chemistry from Universidad de Salamanca (Spain), followed by postdoctoral work at Heriot-Watt (UK) and Harvard Universities, and a stint in industry at Kyulux North America.
