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arXiv · 2309.15985

Open Source Infrastructure for Differentiable Density Functional Theory

Advika Vidhyadhiraja·Arun Pa Thiagarajan·Shang Zhu·Venkat Viswanathan·Bharath Ramsundar
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Abstract

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.

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Advika Vidhyadhiraja, Arun Pa Thiagarajan, Shang Zhu, Venkat Viswanathan, Bharath Ramsundar. 2023-09-27. Open Source Infrastructure for Differentiable Density Functional Theory. https://arxiv.org/abs/2309.15985

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