AI3SD video: Bayesian optimisation in chemistry
AI3SD video: Bayesian optimisation in chemistry
Recent work on the problem of optimising the yield of a chemical reaction has focused on Bayesian optimisation methods. We extend this work in several directions by: determining the effect on the performance of the optimiser of altering the acquisition function and batch size; testing the robustness of the optimiser by applying it to other existing reaction yield data sets; and applying the optimiser to the new problem domain of molecular power conversion efficiency in photovoltaic cells. The talk will give an overview of the results obtained from the project, including how this may guide future developments in this area.
Khondaker, Rubaiyat
55874aa9-77b1-450a-9908-b3db85f65869
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
3 March 2022
Khondaker, Rubaiyat
55874aa9-77b1-450a-9908-b3db85f65869
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
Khondaker, Rubaiyat
(2022)
AI3SD video: Bayesian optimisation in 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/AI3SD0216).
Record type:
Conference or Workshop Item
(Other)
Abstract
Recent work on the problem of optimising the yield of a chemical reaction has focused on Bayesian optimisation methods. We extend this work in several directions by: determining the effect on the performance of the optimiser of altering the acquisition function and batch size; testing the robustness of the optimiser by applying it to other existing reaction yield data sets; and applying the optimiser to the new problem domain of molecular power conversion efficiency in photovoltaic cells. The talk will give an overview of the results obtained from the project, including how this may guide future developments in this area.
Video
ai4sd_march_2022_day_3_RubaiyatKhondaker
- Version of Record
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Published date: 3 March 2022
Additional Information:
Hello! I’m Rubaiyat and I was born in Bangladesh, moving to the UK when I was around 3 years old, where I’ve spent most of my life since. I’ve had a strong fascination with mathematics since my childhood and achieved varying degrees of successes at British and European Olympiads. I am currently pursuing a bachelor’s degree in mathematics it at the University of Cambridge. In addition, I enjoy programming, with my main language being python – recently, I gave a talk for the Cambridge mathematics society using animations I’d coded, which took about 5000 lines! Another one of my projects is a plugin I developed that allows me to import flashcards from text files to Anki, which I use on a regular basis. I’m looking forward to expanding my knowledge of programming to include machine learning techniques. Outside of maths and programming, I enjoy reading – I’ve started reading Frank Herbet’s Dune series, a captivating sci-fi classic. I also play the piano and clarinet – and of course, being into programming, I love playing video games!
Venue - Dates:
AI4SD Network+ Conference, Chilworth Manor , Southampton, United Kingdom, 2022-03-01 - 2022-03-03
Identifiers
Local EPrints ID: 469301
URI: http://eprints.soton.ac.uk/id/eprint/469301
PURE UUID: 263de07f-bda4-4a1d-a389-4646400586a8
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Date deposited: 13 Sep 2022 16:40
Last modified: 17 Mar 2024 03:52
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Author:
Rubaiyat Khondaker
Editor:
Mahesan Niranjan
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