Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials
Sign Up to like & getrecommendations! Published in 2020 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.0c00768
Abstract: We employed density functional theory (DFT) to compute oxidation potentials of 1400 homobenzylic ether molecules to search for the ideal sustainable redoxmer design. The generated data were used to construct an active learning model based… read more here.
Keywords: active learning; quantum chemistry; chemistry; learning accelerate ... See more keywords
How machine learning can accelerate electrocatalysis discovery and optimization.
Sign Up to like & getrecommendations! Published in 2022 at "Materials horizons"
DOI: 10.1039/d2mh01279k
Abstract: Advances in machine learning (ML) provide the means to bypass bottlenecks in the discovery of new electrocatalysts using traditional approaches. In this review, we highlight the currently achieved work in ML-accelerated discovery and optimization of… read more here.
Keywords: machine; machine learning; learning accelerate; discovery optimization ... See more keywords