AI3SD Video: AI and optimisation in Computational Chemistry
AI3SD Video: AI and optimisation in Computational Chemistry
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.
Hill, Grant
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Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
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Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
2 March 2022
Hill, Grant
5d83ec45-0bd3-4603-890b-abb8ae8e0c33
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
Hill, Grant
(2022)
AI3SD Video: AI and optimisation in Computational Chemistry.
Frey, Jeremy G., Kanza, Samantha and Niranjan, Mahesan
(eds.)
AI4SD Network+ Conference, Chilworth Manor , Southampton, United Kingdom.
01 - 03 Mar 2022.
(doi:10.5258/SOTON/AI3SD0195).
Record type:
Conference or Workshop Item
(Other)
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.
Video
ai4sd_march_2022_day_2_GrantHill
- Version of Record
More information
Published date: 2 March 2022
Additional Information:
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.
Venue - Dates:
AI4SD Network+ Conference, Chilworth Manor , Southampton, United Kingdom, 2022-03-01 - 2022-03-03
Identifiers
Local EPrints ID: 468646
URI: http://eprints.soton.ac.uk/id/eprint/468646
PURE UUID: cd785ff8-4599-4f94-8dc1-76857ec4b847
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Date deposited: 19 Aug 2022 16:37
Last modified: 17 Mar 2024 03:51
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Contributors
Author:
Grant Hill
Editor:
Mahesan Niranjan
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