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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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.