FEAT: Free energy Estimators with Adaptive Transport

Eric Vanden-Eijnden (New York University) · Francisco Vargas (University of Cambridge) · Yuanqi Du (Cornell University) · Jiajun He (University of Cambridge) · Yuanqing Wang (New York University) · Carla Gomes (Cornell University) · José Miguel Hernández-Lobato (University of Cambridge)
adaptive transportcontrolled crooks theoremequilibrium methodsescorted jarzynski equalityfree energy estimationlearning-based methodsminimum-variance estimatorsmolecular simulationsneural free energy calculationsnon-equilibrium methodspytorch implementationquantum field theorystochastic interpolantstheoretical frameworkvariational bounds

We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation