Paper ID: 2309.15985

Open Source Infrastructure for Differentiable Density Functional Theory

Advika Vidhyadhiraja, Arun Pa Thiagarajan, Shang Zhu, Venkat Viswanathan, Bharath Ramsundar

Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason, we build open source infrastructure to train neural exchange correlation functionals. We aim to standardize the processing pipeline by adapting state-of-the-art techniques from work done by multiple groups. We have open sourced the model in the DeepChem library to provide a platform for additional research on differentiable quantum chemistry methods.

Submitted: Sep 27, 2023