Скачать или смотреть AI4SD2022: AI and optimisation in Computational Chemistry – Dr Grant Hill

This video is the twelth talk that was given for the AI4SD2022 Conference.

AI and optimisation in Computational Chemistry – Dr Grant Hill (University of Sheffield)

Abstract: Numerical methods of optimisation are vital in chemistry, ranging from finding the lowest energy of a molecule through to reactor design. This talk will discuss two examples of how we are using optimisation techniques to work towards automating the discovery of new materials and developing computational chemistry methodology. The first of these is an AI3SD funded project where we set out to develop new membranes for water desalination using artificial intelligence techniques. In the second, we will demonstrate how the basis sets used in quantum chemistry calculations can be optimised in an automated fashion.

Bio: J. Grant Hill is a Senior Lecturer in theoretical chemistry at the University of Sheffield. The Hill research group aims to answer fundamental questions at the molecular level by developing and applying theory and computational tools. A current emphasis is on the use of machine learning to improve quantum chemical approaches.

Further details from this series can be found at: https://www.ai3sd.org/ai4sd-conferenc...

DOI Link: http://dx.doi.org/10.5258/SOTON/AI3SD...

This video is an output from the AI3SD Network+ (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) which is funded by EPSRC under Grant Number EP/S000356/1