MDDM: A Molecular Dynamics Diffusion Model to Predict Particle Self-Assembly

Molecular Dynamics (MD) is a powerful computational tool that lets scientists and engineers study chemical, biological, or material systems at a micro-or nano-scale. In particular, we target a materials science application of molecular self-assembly in which the goal is to model the dynamics and structure of bulk systems containing many particles that interact with one another via a specified potential energy function. By simulating the motion and interaction of particles in a molecular system, material properties can be measured from the resulting equilibrated particle structures. While MD undoubtedly provides engineers with the capacity to perform high-fidelity material simulations, it is not without its own limitations, namely computational expense. For one, very large systems (i.e. with many particles) are required to emulate the properties of a bulk material as accurately as possible.