Patrick Riley - Symbolic Regression for Discovery of a DFT Functional - IPAM at UCLA скачать в хорошем качестве

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

Recorded 23 January 2023. Patrick Riley of Relay Therapeutics presents "Symbolic Regression for Discovery of a DFT Functional" at IPAM's Learning and Emergence in Molecular Systems Workshop. Abstract: Symbolic regression is a family of machine learning algorithms that aim to produce small mathematical expressions that fit observed data. In this talk, I will review the SyFES system we recently published that brings together several ideas from work in AutoML and applies them to finding a new DFT functional. We show that we can rediscover the B97 exchange functional, then show an improvement on the popular wB97M-V functional. The audience does not need to be interested in DFT to appreciate the demonstration of machine guided search for a compact model in a scientifically important domain. Learn more online at: http://www.ipam.ucla.edu/programs/wor...