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20202026
most citedExcited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential

94 citations · 274 across the 10 of their papers we have counts for

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cs.LG2020★ 10 cited

Molecular machine learning with conformer ensembles

Simon Axelrod, Rafael Gomez-Bombarelli

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can lear…