Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert KnowledgeClick to copy article linkArticle link copied!
- Felix Strieth-KalthoffFelix Strieth-KalthoffUniversity of Toronto, Department of Chemistry and Department of Computer Science, 80 St. George St., Toronto, Ontario M5S 3H6, CanadaUniversity of Toronto, Department of Computer Science, 10 King’s College Road, Toronto, Ontario M5S 3G4, CanadaMore by Felix Strieth-Kalthoff
- Sara SzymkućSara SzymkućAllchemy, 2145 45th Street #201, Highland, Indiana 46322, United StatesInstitute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, Warsaw 01-224, PolandMore by Sara Szymkuć
- Karol MolgaKarol MolgaAllchemy, 2145 45th Street #201, Highland, Indiana 46322, United StatesInstitute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, Warsaw 01-224, PolandMore by Karol Molga
- Alán Aspuru-GuzikAlán Aspuru-GuzikUniversity of Toronto, Department of Chemistry and Department of Computer Science, 80 St. George St., Toronto, Ontario M5S 3H6, CanadaUniversity of Toronto, Department of Computer Science, 10 King’s College Road, Toronto, Ontario M5S 3G4, CanadaVector Institute for Artificial Intelligence, 661 University Ave., Toronto, Ontario M5G 1M1, CanadaUniversity of Toronto, Department of Chemical Engineering and Applied Chemistry, 200 College St., Toronto, Ontario M5S 3E5, CanadaUniversity of Toronto, Department of Materials Science and Engineering, 184 College St., Toronto, Ontario M5S 3E4, CanadaMore by Alán Aspuru-Guzik
- Frank Glorius*Frank Glorius*Email: [email protected]Universität Münster, Organisch-Chemisches Institut, Corrensstr. 36, 48149 Münster, GermanyMore by Frank Glorius
- Bartosz A. Grzybowski*Bartosz A. Grzybowski*Email: [email protected]Institute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, Warsaw 01-224, PolandIBS Center for Algorithmic and Robotized Synthesis, CARS, UNIST 50, UNIST-gil, Eonyang-eup, Ulju-gun, Ulsan 689-798, South KoreaDepartment of Chemistry, UNIST, 50, UNIST-gil, Eonyang-eup, Ulju-gun, Ulsan 689-798, South KoreaMore by Bartosz A. Grzybowski
Abstract
Rapid advancements in artificial intelligence (AI) have enabled breakthroughs across many scientific disciplines. In organic chemistry, the challenge of planning complex multistep chemical syntheses should conceptually be well-suited for AI. Yet, the development of AI synthesis planners trained solely on reaction-example-data has stagnated and is not on par with the performance of “hybrid” algorithms combining AI with expert knowledge. This Perspective examines possible causes of these shortcomings, extending beyond the established reasoning of insufficient quantities of reaction data. Drawing attention to the intricacies and data biases that are specific to the domain of synthetic chemistry, we advocate augmenting the unique capabilities of AI with the knowledge base and the reasoning strategies of domain experts. By actively involving synthetic chemists, who are the end users of any synthesis planning software, into the development process, we envision to bridge the gap between computer algorithms and the intricate nature of chemical synthesis.
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