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arxiv:2504.11516

FEAT: Free energy Estimators with Adaptive Transport

Published on Apr 15, 2025
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Abstract

FEAT, a novel framework using learned transports and stochastic interpolants, provides consistent free energy estimators and demonstrates improvements over existing methods in various scientific domains.

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.

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