Artificial Intelligence Led Selection of Crystal Conformations

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.