Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications
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DOI: 10.1007/s10822-020-00346-6
Abstract: Atomistic simulations have become an invaluable tool for industrial applications ranging from the optimization of protein-ligand interactions for drug discovery to the design of new materials for energy applications. Here we review recent advances in… read more here.
Keywords: machine learning; simulations industrial; industrial applications; mechanics ... See more keywords