FEAT: Free energy Estimators with Adaptive Transport
Jiajun HeYuanqi DuFrancisco VargasYuanqing WangCarla P. GomesJos\'e Miguel Hern\'andez-LobatoEric Vanden-Eijnden
Sep 2026
Machine LearningData Science
Abstract
We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages learned transports implemented via stochastic interpolants and provides consistent, minimum-variance estimators based on escorted Jarzynski equality and controlled Crooks theorem, alongside variational upper and lower bounds on free energy differences. Unifying equilibrium and non-equilibrium methods under a single theoretical framework, FEAT establishes a principled foundation for neural free energy calculations. Experimental validation on toy examples, molecular simulations, and quantum field theory demonstrates improvements over existing learning-based methods. Our PyTorch implementation is available at https://github.com/jiajunhe98/FEAT.
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