Evolving symbolic density functionals

• URL: http://arxiv.org/abs/2203.02540v1
• Date: Thu, 3 Mar 2022 07:02:26 GMT
• Title: Evolving symbolic density functionals
• Abstract summary: We propose a new framework, Symbolic Functional Evolutionary Search (SyFES), that automatically constructs accurate functionals in the symbolic form. Our framework opens a new direction in leveraging computing power for the systematic development of symbolic density functionals.
• Score: 5.846106754490333
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Systematic development of accurate density functionals has been a decades-long challenge for scientists. Despite the emerging application of machine learning (ML) in approximating functionals, the resulting ML functionals usually contain more than tens of thousands parameters, which makes a huge gap in the formulation with the conventional human-designed symbolic functionals. We propose a new framework, Symbolic Functional Evolutionary Search (SyFES), that automatically constructs accurate functionals in the symbolic form, which is more explainable to humans, cheaper to evaluate, and easier to integrate to existing density functional theory codes than other ML functionals. We first show that without prior knowledge, SyFES reconstructed a known functional from scratch. We then demonstrate that evolving from an existing functional $\omega$B97M-V, SyFES found a new functional, GAS22 (Google Accelerated Science 22), that performs better on main-group chemistry. Our framework opens a new direction in leveraging computing power for the systematic development of symbolic density functionals.

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