Sökning: L773:1758 2946 >
Human-in-the-loop a...
Human-in-the-loop assisted de novo molecular design
-
- Sundin, Iiris (författare)
- Aalto-Yliopisto,Aalto University
-
- Voronov, Alexey (författare)
- AstraZeneca AB
-
- Xiao, Haoping (författare)
- Aalto-Yliopisto,Aalto University
-
visa fler...
-
- Papadopoulos, Kostas (författare)
- AstraZeneca AB
-
- Bjerrum, Esben Jannik (författare)
- AstraZeneca AB
-
- Heinonen, Markus (författare)
- Aalto-Yliopisto,Aalto University
-
- Patronov, Atanas (författare)
- AstraZeneca AB
-
- Kaski, Samuel (författare)
- Aalto-Yliopisto,Aalto University,University of Manchester
-
- Engkvist, Ola, 1967 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,AstraZeneca AB
-
visa färre...
-
(creator_code:org_t)
- 2022-12-28
- 2022
- Engelska.
-
Ingår i: Journal of Cheminformatics. - : Springer Science and Business Media LLC. - 1758-2946 .- 1758-2946. ; 14:1
- Relaterad länk:
-
https://research.cha... (primary) (free)
-
visa fler...
-
https://doi.org/10.1...
-
https://research.cha...
-
visa färre...
Abstract
Ämnesord
Stäng
- A de novo molecular design workflow can be used together with technologies such as reinforcement learning to navigate the chemical space. A bottleneck in the workflow that remains to be solved is how to integrate human feedback in the exploration of the chemical space to optimize molecules. A human drug designer still needs to design the goal, expressed as a scoring function for the molecules that captures the designer’s implicit knowledge about the optimization task. Little support for this task exists and, consequently, a chemist usually resorts to iteratively building the objective function of multi-parameter optimization (MPO) in de novo design. We propose a principled approach to use human-in-the-loop machine learning to help the chemist to adapt the MPO scoring function to better match their goal. An advantage is that the method can learn the scoring function directly from the user’s feedback while they browse the output of the molecule generator, instead of the current manual tuning of the scoring function with trial and error. The proposed method uses a probabilistic model that captures the user’s idea and uncertainty about the scoring function, and it uses active learning to interact with the user. We present two case studies for this: In the first use-case, the parameters of an MPO are learned, and in the second use-case a non-parametric component of the scoring function to capture human domain knowledge is developed. The results show the effectiveness of the methods in two simulated example cases with an oracle, achieving significant improvement in less than 200 feedback queries, for the goals of a high QED score and identifying potent molecules for the DRD2 receptor, respectively. We further demonstrate the performance gains with a medicinal chemist interacting with the system. Graphical Abstract: [Figure not available: see fulltext.].
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Annan teknik -- Interaktionsteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies -- Interaction Technologies (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Människa-datorinteraktion (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Human Computer Interaction (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datavetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Sciences (hsv//eng)
Nyckelord
- Expert knowledge elicitation
- Goal-oriented molecule generation
- AI-assisted design
- Human-in-the-loop
- Interactive algorithms
- De novo molecular design
- Reward elicitation
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas
- Av författaren/redakt...
-
Sundin, Iiris
-
Voronov, Alexey
-
Xiao, Haoping
-
Papadopoulos, Ko ...
-
Bjerrum, Esben J ...
-
Heinonen, Markus
-
visa fler...
-
Patronov, Atanas
-
Kaski, Samuel
-
Engkvist, Ola, 1 ...
-
visa färre...
- Om ämnet
-
- TEKNIK OCH TEKNOLOGIER
-
TEKNIK OCH TEKNO ...
-
och Annan teknik
-
och Interaktionstekn ...
-
- NATURVETENSKAP
-
NATURVETENSKAP
-
och Data och informa ...
-
och Människa datorin ...
-
- NATURVETENSKAP
-
NATURVETENSKAP
-
och Data och informa ...
-
och Datavetenskap
- Artiklar i publikationen
-
Journal of Chemi ...
- Av lärosätet
-
Chalmers tekniska högskola