, and how defects in their crystalline structure affect their performance under different temperature-pressure conditions. This PhD... project will take advantage of recent developments in machine learning methods, to enable computer modelling of the mechanical...
University of Warwickchemical barrier predictions adds further complications. Machine learning (ML) models of quantum chemistry can achieve fast... drug molecules and need to be considered. Graph-based reaction discovery and generative machine learning provide a path...
University of Warwickof optimizer) or using tools from statistics and machine learning such as Bayesian inference which mitigate the ill-conditioning... available reference data. In this PhD project you will build on the atomic cluster expansion (ACE) approach (e.g. using the ACEpotentials.jl...
University of Warwick