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AI3SD Video: Chemical Space Exploration

AI3SD Video: Chemical Space Exploration
AI3SD Video: Chemical Space Exploration
We explain why genetic algorithms can find molecules with particular properties in an enormous chemical space (ca 10^60 molecules) by considering only a tiny subset(typically 10^3−6 molecules). I show how genetic algorithms can be used to optimise optical, binding, and catalytic properties of molecules, while ensuring synthetic accessibility.
AI, AI3SD Event, Artificial Intelligence, Chemical Space, Chemistry, Machine Learning, ML, Neural Networks
Jansen, Jan
5e6a3654-318b-4c93-926f-511916d5f47e
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
Jansen, Jan
5e6a3654-318b-4c93-926f-511916d5f47e
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f

Jansen, Jan (2021) AI3SD Video: Chemical Space Exploration. Frey, Jeremy G., Kanza, Samantha and Niranjan, Mahesan (eds.) AI3SD Autumn Seminar Series 2021. 13 Oct - 15 Dec 2021. (doi:10.5258/SOTON/AI3SD0170).

Record type: Conference or Workshop Item (Other)

Abstract

We explain why genetic algorithms can find molecules with particular properties in an enormous chemical space (ca 10^60 molecules) by considering only a tiny subset(typically 10^3−6 molecules). I show how genetic algorithms can be used to optimise optical, binding, and catalytic properties of molecules, while ensuring synthetic accessibility.

Video
AI3SDAutumnSeminar-011221-JanJensen - Version of Record
Available under License Creative Commons Attribution.
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More information

Published date: 1 December 2021
Additional Information: Jan H. Jensen obtained his PhD in theoretical chemistry in 1995 from Iowa State University working with Mark Gordon, where he continued as a postdoc until he joined the faculty at theUniversity of Iowa in 1997. In 2006 he moved to the University of Copenhagen, where he is now professor of computational chemistry.
Venue - Dates: AI3SD Autumn Seminar Series 2021, 2021-10-13 - 2021-12-15
Keywords: AI, AI3SD Event, Artificial Intelligence, Chemical Space, Chemistry, Machine Learning, ML, Neural Networks

Identifiers

Local EPrints ID: 453341
URI: http://eprints.soton.ac.uk/id/eprint/453341
PURE UUID: 76a960fd-8209-43a7-b298-cfef8e37cd9d
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302
ORCID for Samantha Kanza: ORCID iD orcid.org/0000-0002-4831-9489
ORCID for Mahesan Niranjan: ORCID iD orcid.org/0000-0001-7021-140X

Catalogue record

Date deposited: 13 Jan 2022 17:45
Last modified: 14 Jan 2022 02:53

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Contributors

Author: Jan Jansen
Editor: Jeremy G. Frey ORCID iD
Editor: Samantha Kanza ORCID iD
Editor: Mahesan Niranjan ORCID iD

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