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Science Advances
Article . 2022 . Peer-reviewed
Data sources: Crossref
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https://dx.doi.org/10.48550/ar...
Article . 2022
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
DBLP
Article . 2022
Data sources: DBLP
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Evolving symbolic density functionals

Authors: He Ma; Arunachalam Narayanaswamy; Patrick Riley; Li Li;

Evolving symbolic density functionals

Abstract

Systematic development of accurate density functionals has been a decades-long challenge for scientists. Despite emerging applications of machine learning (ML) in approximating functionals, the resulting ML functionals usually contain more than tens of thousands of parameters, leading to 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 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 ωB97M-V, SyFES found a new functional, GAS22 (Google Accelerated Science 22), that performs better for most of the molecular types in the test set of Main Group Chemistry Database (MGCDB84). Our framework opens a new direction in leveraging computing power for the systematic development of symbolic density functionals.

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Keywords

FOS: Computer and information sciences, Computer Science - Machine Learning, Computer Science - Neural and Evolutionary Computing, FOS: Physical sciences, Physical and Materials Sciences, Neural and Evolutionary Computing (cs.NE), Computational Physics (physics.comp-ph), Physics - Computational Physics, Machine Learning (cs.LG)

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    popularity
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
29
Top 10%
Top 10%
Top 10%
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