Lecture

Machine-learned force fields for molecular simulation

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In course

ChE-605: AI in chemistry and beyond:Highlights in the field

Should have expertise in chemistry, physics or lite and material sciences. Although a very good knowledge in Al-based algorithms is required to fully understand the technical details, a basic knowledge is sufficient to understand the potential of these met ...

Description

This lecture covers the development and application of machine-learned force fields for molecular simulation, focusing on supervised learning methods to predict energy and forces in quantum chemistry. It also discusses the speed-accuracy tradeoff in quantum chemistry simulations and the solution of the electronic Schrödinger equation using machine learning techniques.

Instructor

Philippe Schwaller

Official source

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