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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Energy-Weighted Flow Matching reformulates conditional flow matching with importance sampling to enable continuous normalizing flows to model Boltzmann distributions from energy evaluations alone, with iterative and annealed variants showing competitive performance on benchmarks.
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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.
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Energy-Weighted Flow Matching: Unlocking Continuous Normalizing Flows for Efficient and Scalable Boltzmann Sampling
Energy-Weighted Flow Matching reformulates conditional flow matching with importance sampling to enable continuous normalizing flows to model Boltzmann distributions from energy evaluations alone, with iterative and annealed variants showing competitive performance on benchmarks.