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Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, 75005 Paris, France
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Quantum computers could finally unlock the full potential of machine learning for drug discovery by directly generating the quantum chemistry data that classical computers struggle to produce.
Molecular dynamics simulations just got a whole lot faster: a new method achieves 15-30% speedups by cleverly using non-conservative forces within a multi-time-stepping scheme.
