A gauge-invariant GNN using Wilson loops as inputs accurately predicts observables and simulates dynamics in Z2 and U(1) lattice gauge models.
Drautz, Atomic cluster expansion for accurate and transferable interatomic potentials, Phys
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A closed-loop framework jointly optimizes molecular composition and geometry in multi-component systems, demonstrated by a 30% reduction in activation barrier for a Claisen rearrangement via post-hoc validation.
Generalized ML force fields reproduce non-collinear magnetic orders on lattices and predict voltage-driven domain-wall motion in itinerant magnets using extensions to nonequilibrium torques.
New ACE and MACE potentials for InP achieve at most 4% error on partial dislocation formation energies versus DFT, outperforming literature models by factors of 4-12 while being computationally faster.
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Hierarchical generative modeling for the design of multi-component systems
A closed-loop framework jointly optimizes molecular composition and geometry in multi-component systems, demonstrated by a 30% reduction in activation barrier for a Claisen rearrangement via post-hoc validation.