MD simulations with ML force fields reveal non-monotonic friction-load curves in MX2/metal heterostructures arising from coexistence of longitudinal, lateral-slip, and zig-zag sliding modes.
Transferable Learning of Reaction Pathways from Geometric Priors.The Journal of Physical Chemistry Letters, 16(45):11690–11699, November 2025
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Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
A committor-guided Milestoning (CoM) algorithm using neural-network ansatz and short trajectories for efficient prediction of mean first passage times in biomolecular systems.
citing papers explorer
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Microscopic contributions to the deviation from Amontons friction law
MD simulations with ML force fields reveal non-monotonic friction-load curves in MX2/metal heterostructures arising from coexistence of longitudinal, lateral-slip, and zig-zag sliding modes.
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Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
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Fast and accurate committor estimation for kinetics simulations
A committor-guided Milestoning (CoM) algorithm using neural-network ansatz and short trajectories for efficient prediction of mean first passage times in biomolecular systems.