We will perform physics-aware machine learning to iteratively guide simulations towards candidate materials. This sequential learning approach will enable an efficient and uncertainty-driven exploration of the high-dimensional design spaces encompassed in this work while allowing for multi-objective optimization of catalyst parameters.

To rapidly generate a large-scale database of reaction intermediate structures, we are developing an automated DFT framework. This will simultaneously accelerate adsorption energy computations while systematically accumulating and manipulating output data in a manner for ease of integration into machine learning models. Moreover, it will facilitate the overall closed-loop sequential learning approach to explore new systems.

Building on the success of Crystal Graph Convolutional Neural Networks in predicting properties of crystalline solids as well as software packages for molecular machine learning such as DeepChem (for which we are developing the official Julia language port), we are developing software to combine these techniques to rapidly and accurately predict energetics of the adsorption processes critical to catalysis of reactions such as nitrogen reduction.

Leveraging the advanced numerical techniques implemented in the Julia programming language, we are developing customized solutions to dramatically speed up the solutions of the challenging stiff differential algebraic equations (DAE’s) that describe the interactions of chemical species on catalytic surfaces.