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Department of Physical-Chemistry, Universidad Complutense de Madrid, Av. Complutense s/n, Madrid 28040, Spain, Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK 鈥爗\dagger} These authors contributed equally to this work., [
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Forget hand-engineered structural features: this method uses molecular dynamics-derived thermodynamic properties to train ML models that extrapolate to completely novel chemical spaces, like inorganics, where traditional models fail.
