Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks.
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DOI: 10.1021/acs.jctc.2c00193
Abstract: Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for explorations of chemical reaction mechanisms based… read more here.
Keywords: reaction; chemical reaction; chemoton autonomous; exploration ... See more keywords