Programming Soft Materials with JAX-MD

Soft Materials are ubiquitous in everyday life and are crucial in many different forms of revolutionary technologies. One property of Soft Materials is their ability to self-assemble into intricate structures from a finite set of building blocks with continuously tunable parameters. This giant design space of building blocks is a double-edged sword: on one side it provides researchers infinite possibilities to design building blocks for targeted functions, while on the other side it might take forever to search the design space. Here, we propose a new inverse design method that captures both interaction and geometry of building blocks. By enabling rigid body functionalities in JAX-MD, an end-to-end differentiable molecular dynamics engine, we can create soft materials model with components that are simple enough to design yet powerful enough to capture complex materials properties. In this talk, I will discuss the implementation of the methods alongside examples to showcase its potential applications.