Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning |
| |
Authors: | Dr. Tomasz Badowski Ewa P. Gajewska Karol Molga Prof. Bartosz A. Grzybowski |
| |
Affiliation: | Institute of Organic Chemistry, Polish Academy of Sciences, Ul. Kasprzaka 44/52, 01-224 Warsaw, Poland |
| |
Abstract: | When computers plan multistep syntheses, they can rely either on expert knowledge or information machine-extracted from large reaction repositories. Both approaches suffer from imperfect functions evaluating reaction choices: expert functions are heuristics based on chemical intuition, whereas machine learning (ML) relies on neural networks (NNs) that can make meaningful predictions only about popular reaction types. This paper shows that expert and ML approaches can be synergistic—specifically, when NNs are trained on literature data matched onto high-quality, expert-coded reaction rules, they achieve higher synthetic accuracy than either of the methods alone and, importantly, can also handle rare/specialized reaction types. |
| |
Keywords: | Computer-unterstützte Retrosynthese Expertensysteme Künstliche Intelligenze Neuronale Netzwerke |
|
|