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October 12, 2025Open Access

Optimal Rejection-Free Path Sampling

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Novel path sampling technique enhances exploration of rare events in molecular systems, suggesting efficient outcomes.

The novel framework allows for efficient sampling of rare events in molecular systems, enhancing the analysis of complex trajectories.
It utilizes rejection-free algorithms which optimize path ensemble selection by leveraging free energy for optimal sampling.
The committor, serving as the optimal reaction coordinate, is developed iteratively using neural networks alongside the free energy profile.
This innovative approach demonstrates significant improvements in capturing molecular mechanisms and their corresponding free energy profiles at reduced computational cost.

Lazzeri et al. (2025) studied this question.

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