Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning
physics.comp-ph, cond-mat.stat-mech, cs.LG
Submitted: 2026-09-17
Updated: 2026-09-17
Code: https://github.com/CompPhysVienna/paper_genaimmd
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Terminology
Sources
- Enhanced sampling methods for molecular dynamics simulations
- Differentiable free energy surface: a variational approach to directly observing rare events using generative deep-learning models
- Density estimation using Real NVP
- Pareto Smoothed Importance Sampling
- Neural Spline Flows
- Scalable Equilibrium Sampling with Sequential Boltzmann Generators
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