Poster
in
Workshop: The Synergy of Scientific and Machine Learning Modelling (SynS & ML) Workshop
Open Source Infrastructure for Differentiable Density Functional Theory
Advika Vidhyadhiraja · Arun Pa Thiagarajan · Shang Zhu · Venkatasubraman Viswanathan · Bharath Ramsundar
Keywords: [ Functional ] [ Deepchem ] [ Density ] [ Differentiable ] [ Theory ]
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.