Reinforcement Learning for Molecular Dynamics Optimization: A Stochastic Pontryagin Maximum Principle Approach

Abstract: In this paper, we present a novel reinforcement learning framework designed to optimize molecular dynamics by focusing on the entire trajectory rather than just the final molecular configuration. Leveraging a stochastic version of Pontryagin's Maximum Principle (PMP) and Soft Actor-Critic (SAC) algorithm, our framework effectively explores non-convex molecular energy landscapes, escaping local minima to stabilize in low-energy states. Our approach operates in continuous state and action spaces without relying on labeled data, making it applicable to a wide range of molecular systems. Through extensive experimentation on six distinct molecules, including Bradykinin and Oxytocin, we demonstrate competitive performance against other unsupervised physics-based methods, such as the Greedy and NEMO-based algorithms. Our method's adaptability and focus on dynamic trajectory optimization make it suitable for applications in areas such as drug discovery and molecular design.