ArticleJournal of chemical theory and computation2026
Minimum-Excess-Work Guidance: Score-Based Sampling with Experimental Data or Sparse Restraints.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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7 authors.
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Abstract
Surrogate models, such as Boltzmann generators (BGs) and emulators (BEs), based on deep generative models are becoming an important tool in molecular simulation. Often, we may want to use additional external information such as sparse experimental data to refine these models. However, there is no unique way to achieve this goal. Here, we propose a method inspired by thermodynamic work from statistical mechanics to regularize the guidance of pretrained probability flow generative models (e.g., continuous normalizing flows or diffusion models) to match additional sparse information. The regularization ensures that the
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