Inverse design of molecules and reactions
Title: Inverse design of molecules and reactions
SNIC Project: SNIC 2021/22-11
Project Type: SNIC Small Compute
Principal Investigator: Kjell Jorner <kjell.jorner@gmail.com>
Affiliation: Chalmers tekniska högskola
Duration: 2021-01-06 – 2022-02-01
Classification: 10407
Keywords:

Abstract

This project concerns inverse design of molecules and reactions via the use of artificial intelligence and machine learning. Generative models such as genetic algorithms and variational auto encoders will be used together with scoring functions based on quantum chemistry to uncover the chemical structure of materials with pre-specified properties and to optimise reagents for optimal reactivity.