Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning
GenAIMMD is introduced, an iterative algorithm that actively and self-consistently learns the ideal reaction coordinate (the committor) and trains a conditioned Boltzmann Generator to sample from arbitrary bias windows along it, providing a correlation-free and fully parallelizable path sampling scheme that does not re...
Maximilian Negedly, Sebastian Falkner, A. Coretti et al.
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