Targeted Adversarial Learning Optimized Sampling

Boosting transitions of rare events is critical to simulations of chemical and biophysical dynamic systems in order to close the time scale gaps between theoretical modeling and experiments. We present a novel approach, called targeted adversarial learning optimized sampling (TALOS), to modify the potential energy surface in order to drive the system to a user-defined target distribution where the free-energy barrier is lowered. Combining statistical mechanics and generative learning, TALOS formulates a competing game between a sampling engine and a virtual discriminator, enables unsupervised construction of bias potentials, and seeks for an optimal transport plan that transforms the system into a target. Through multiple experiments, we show that on-the-fly training of TALOS benefits from the state-of-art optimization techniques in deep learning and thus is efficient, robust, and interpretable. TALOS is also closely connected to the actor-critic reinforcement learning and hence leads to a new way of flexibly manipulating the many-body Hamiltonian systems.