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.