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1
Agenda
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What is symbolic regression
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Program operations
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Parameters
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Regularized Evolution
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DFT Evaluation
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DFT Setup
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Problems
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Selfconsistent field calculations
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Decay interactions
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How is this functional different
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Evolutionary algorithms
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Deep Blue vs Alphago
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Did we just get lucky
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Why didnt we get lucky
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Selfconsistent calculation
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The impact of reasonable choices
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Conclusion
Description:
Explore symbolic regression for discovering DFT functionals in this 53-minute conference talk by Patrick Riley at IPAM's Learning and Emergence in Molecular Systems Workshop. Delve into the SyFES system, which combines AutoML concepts to find new DFT functionals, and learn how it rediscovered the B97 exchange functional and improved upon the wB97M-V functional. Gain insights into machine-guided searches for compact models in scientific domains, covering topics such as program operations, regularized evolution, DFT evaluation, self-consistent field calculations, and evolutionary algorithms. Compare approaches like Deep Blue vs AlphaGo and examine the impact of design choices in functional development. No prior knowledge of DFT is required to appreciate this demonstration of advanced machine learning techniques in computational chemistry.

Symbolic Regression for Discovery of a DFT Functional - IPAM at UCLA

Institute for Pure & Applied Mathematics (IPAM)
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