Inverse design of molecules and reactions
||Inverse design of molecules and reactions|
||SNIC Small Compute|
||Kjell Jorner <firstname.lastname@example.org>|
||Chalmers tekniska högskola|
||2021-01-06 – 2022-02-01|
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.