LaTF combines state-predictive information bottleneck with normalizing flows and a temperature-steerable tilted Gaussian prior to infer free energy surfaces at unseen temperatures from simulation data at two temperatures.
Calculating protein–ligand residence times through state predictive information bottleneck based enhanced sampling
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Latent Thermodynamic Flows: Unified Representation Learning and Generative Modeling of Temperature-Dependent Behaviors from Limited Data
LaTF combines state-predictive information bottleneck with normalizing flows and a temperature-steerable tilted Gaussian prior to infer free energy surfaces at unseen temperatures from simulation data at two temperatures.