Molecular Learning Dynamics
This work addresses the problem of computational inefficiency in molecular simulations for researchers in computational chemistry and physics, offering a novel hybrid method that is incremental in combining physics and learning paradigms.
The paper tackles simulating molecular systems by introducing a learning framework where particles act as agents minimizing a loss function, derived from physics-based data, and demonstrates that this approach achieves comparable accuracy to traditional physics-based simulations with significantly improved computational efficiency.
We apply the physics-learning duality to molecular systems by complementing the physical description of interacting particles with a dual learning description, where each particle is modeled as an agent minimizing a loss function. In the traditional physics framework, the equations of motion are derived from the Lagrangian function, while in the learning framework, the same equations emerge from learning dynamics driven by the agent loss function. The loss function depends on scalar quantities that describe invariant properties of all other agents or particles. To demonstrate this approach, we first infer the loss functions of oxygen and hydrogen directly from a dataset generated by the CP2K physics-based simulation of water molecules. We then employ the loss functions to develop a learning-based simulation of water molecules, which achieves comparable accuracy while being significantly more computationally efficient than standard physics-based simulations.