The Spin-MInt algorithm is proven symplectic for general K electronic states via explicit verification of the condition MJM^T = J on the coadjoint orbit of the su(K) Lie-Poisson algebra.
Transferable Learning of Reaction Pathways from Geometric Priors.The Journal of Physical Chemistry Letters, 16(45):11690–11699, November 2025
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ReactionAtlas is an iterative ML framework that proposes candidate reactions from seed molecules, filters them with an ML force field for valid transition states, and grows a network of ~47,000 reactions among ~12,000 compounds up to C4 in pre-biotic chemistry.
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.
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
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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On the Symplectic Propagation of the Spin-MInt Algorithm for Non-Adiabatic Quantum Dynamics
The Spin-MInt algorithm is proven symplectic for general K electronic states via explicit verification of the condition MJM^T = J on the coadjoint orbit of the su(K) Lie-Poisson algebra.
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ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
ReactionAtlas is an iterative ML framework that proposes candidate reactions from seed molecules, filters them with an ML force field for valid transition states, and grows a network of ~47,000 reactions among ~12,000 compounds up to C4 in pre-biotic chemistry.
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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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Observation of Flat Bands in Type-II Weyl Semimetal TaRhTe$_{4}$
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
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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.