AI3SD Intern Project: A deep neural network for structural relaxation of metal-organic interfaces

Published date: 25 September 2021

Additional Information: Rhyan Barrett: Hi I’m Rhyan. I’m a third-year maths student at the University of Warwick and plan to pursue a PhD in theoretical physics after graduation. I am originally from Milton Keynes and am an avid swimmer. I very much enjoy hiking, travelling and meeting new people. I have always been interested in physics, specifically quantum mechanics, and enjoy reading into advanced topics in theoretical physics. I have also recently become interested in machine learning and how it can be used to overcome lots of different problems. My research at AI3SD aims to advance the research field of optoelectronics by using deep learning models to suggest new functional organic molecules. We will do this by taking a labelled dataset containing the configurations of molecules and the corresponding excitations energies. We will apply a generative model to predict new structures and will characterize their optoelectronic properties with a previously developed model for excitation energies and photoemission spectra. Reinhard Maurer: Reinhards research focuses on the theory and simulation of molecular reactions on surfaces and in materials. Reinhard studies the structure, composition, and reactivity of molecules interacting with solid surfaces. Reinhards goal is to find a detailed understanding of the explicit molecular-level dynamics of molecular reactions as they appear in catalysis, photochemistry, and nanotechnology. Members of Reinhards research group develop and use electronic structure theory, quantum chemistry, molecular dynamics, and machine learning methods to achieve this.

Local EPrints ID: 452280

URI: http://eprints.soton.ac.uk/id/eprint/452280

DOI: doi:10.5258/SOTON/AI3SD0145

PURE UUID: 6f544e3d-2a26-4650-b656-6011668ca6e1

ORCID for Samantha Kanza: orcid.org/0000-0002-4831-9489

ORCID for Jeremy G. Frey: orcid.org/0000-0003-0842-4302

Date deposited: 03 Dec 2021 17:30

Last modified: 17 Mar 2024 03:51