Artificial Intelligence Led Selection of Crystal Conformations

Lead Research Organisation: University of Manchester
Department Name: Chem Eng and Analytical Science

Abstract

The main objective for this project is to apply deep neural network methods to the prediction of crystal conformations. In order to achieve this, new conformational descriptors will be developed and computed in all conformations in the CSD as well as other unobserved conformations generated computationally. A neural network model then will be trained and used for the prediction of crystal conformations. If successful we will then go on to investigate deep reinforcement learning methods to enhance the predictive power of current prediction algorithms.

Publications

10 25 50

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509565/1 01/10/2016 30/09/2021
2330961 Studentship EP/N509565/1 01/09/2019 24/04/2020 Matthew Sword