ASTRA reframes transition-state search as guided diffusion inference that samples the isodensity surface between metastable basins and converges to first-order saddles via score differences and physical forces.
Thiemann, Thiago Resch¨ utzegger, Massimiliano Esposito, Tseden Taddese, Juan D
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Proposes generative pseudo-force fields trained on quadratic pseudo-potentials from noisy equilibria as a time-step-agnostic diffusion variant for efficient molecular conformation generation with high validity on QM9.
PAINET proposes an SE(3)-equivariant transformer with physics-inspired attention from energy minimization for 3D dynamics modeling, reporting 4.7-41.5% error reductions on human motion, molecular, and protein benchmarks.
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A Priori Sampling of Transition States with Guided Diffusion
ASTRA reframes transition-state search as guided diffusion inference that samples the isodensity surface between metastable basins and converges to first-order saddles via score differences and physical forces.
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Generative Pseudo-Force Fields for Molecular Generation
Proposes generative pseudo-force fields trained on quadratic pseudo-potentials from noisy equilibria as a time-step-agnostic diffusion variant for efficient molecular conformation generation with high validity on QM9.
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PAINET: A Principled Efficient Transformer for 3D Dynamics Modeling
PAINET proposes an SE(3)-equivariant transformer with physics-inspired attention from energy minimization for 3D dynamics modeling, reporting 4.7-41.5% error reductions on human motion, molecular, and protein benchmarks.