Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
(27) Mathur, R.; Muniz, M
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ORION is a universal ML force field for organic molecules that reaches near-DFT accuracy on forces while running 215 times faster than ReaxFF by using a unified top-down and bottom-up training dataset strategy.
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Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
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ORION: Unifying Top-Down and Bottom-Up Chemical Space Sampling for a Universal Organic Force Field
ORION is a universal ML force field for organic molecules that reaches near-DFT accuracy on forces while running 215 times faster than ReaxFF by using a unified top-down and bottom-up training dataset strategy.