Generalizes neural transport methods for free energy estimation to any state space with added algebraic and group-theoretic results on time reversal and h-transforms.
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SITA performs scalable inference-time annealing of flow-based models on molecular systems by substituting energy-based surrogate likelihoods for divergence-based importance weights.
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Free energy Estimation on Any State Space
Generalizes neural transport methods for free energy estimation to any state space with added algebraic and group-theoretic results on time reversal and h-transforms.
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Scalable Inference-Time Annealing with Surrogate Likelihood Estimators
SITA performs scalable inference-time annealing of flow-based models on molecular systems by substituting energy-based surrogate likelihoods for divergence-based importance weights.