Machine intelligence for chemical reaction space

Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances and more sustainable processes. The current wave of machine intelligence is revolutionizing all data‐rich disciplines. Machine inte...

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Bibliographic Details
Published in:Wiley interdisciplinary reviews. Computational molecular science Vol. 12; no. 5; pp. e1604 - n/a
Main Authors: Schwaller, Philippe, Vaucher, Alain C., Laplaza, Ruben, Bunne, Charlotte, Krause, Andreas, Corminboeuf, Clemence, Laino, Teodoro
Format: Journal Article
Language:English
Published: Hoboken, USA Wiley Periodicals, Inc 01.09.2022
Wiley Subscription Services, Inc
Subjects:
Algorithms
Artificial intelligence
Catalysts
Chemical reactions
Chemical synthesis
computer‐assisted synthesis planning
Data science
data‐driven approaches
Design optimization
machine intelligence
Machine learning
Pharmaceutical industry
Space exploration
ISSN:1759-0876, 1759-0884
Online Access:Get full text
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Summary:Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances and more sustainable processes. The current wave of machine intelligence is revolutionizing all data‐rich disciplines. Machine intelligence has emerged as a potential game‐changer for chemical reaction space exploration and the synthesis of novel molecules and materials. Herein, we will address the recent development of data‐driven technologies for chemical reaction tasks, including forward reaction prediction, retrosynthesis, reaction optimization, catalysts design, inference of experimental procedures, and reaction classification. Accurate predictions of chemical reactivity are changing the R&D processes and, at the same time, promoting an accelerated discovery scheme both in academia and across chemical and pharmaceutical industries. This work will help to clarify the key contributions in the fields and the open challenges that remain to be addressed. This article is categorized under: Data Science > Artificial Intelligence/Machine Learning Data Science > Computer Algorithms and Programming Data Science > Chemoinformatics Machine intelligence has emerged in the chemical reaction space and enables chemists to accelerate the synthesis and discovery of novel molecules.
Bibliography:Funding information
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, Grant/Award Number: 180544
Edited by
Raghavan Sunoj, Associate Editor
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ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.1604