Skip to yearly menu bar Skip to main content

Workshop: Machine Learning in Structural Biology Workshop

Learning Free Energy Pathways through Reinforcement Learning of Adaptive Steered Molecular Dynamics

Nicholas Ho · John Kevin Cava · John Vant · Ankita Shukla · Jacob Miratsky · Pavan Turaga · Ross Maciejewski · Abhishek Singharoy


In this paper, we develop a formulation to utilize reinforcement learning and sampling-based robotics planning to derive low free energy transition pathways between two known states. Our formulation uses Jarzynski's equality and the stiff-spring approximation to obtain point estimates of energy, and construct an informed path search with atomistic resolution. At the core of this framework, is our first ever attempt we use a policy driven adaptive steered molecular dynamics (SMD) to control our molecular dynamics simulations. We show that both the reinforcement learning and robotics planning realization of the RL-guided framework can solve for pathways on toy analytical surfaces and alanine dipeptide.

Chat is not available.