Abstract
Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner. Despite their effective performance, these strategies face limitations in the molecule synthetic route generation due to a greedy selection of the next molecule set without any lookahead. Furthermore, existing strategies cannot control the generation of synthetic routes based on possible criteria such as material costs, yields, and step count. In this work, we propose a general and principled framework via conditional residual energy-based models (EBMs), that focus on the quality of the entire synthetic route based on the specific criteria. By incorporating an additional energy-based function into our probabilistic model, our proposed algorithm can enhance the quality of the most probable synthetic routes (with higher probabilities) generated by various strategies in a plug-and-play fashion. Extensive experiments demonstrate that our framework can consistently boost performance across various strategies and outperforms previous state-of-the-art top-1 accuracy by a margin of 2.5%. Code is available at https://github.com/SongtaoLiu0823/CREBM.
Original language | English (US) |
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Pages (from-to) | 30929-30945 |
Number of pages | 17 |
Journal | Proceedings of Machine Learning Research |
Volume | 235 |
State | Published - 2024 |
Event | 41st International Conference on Machine Learning, ICML 2024 - Vienna, Austria Duration: Jul 21 2024 → Jul 27 2024 |
All Science Journal Classification (ASJC) codes
- Artificial Intelligence
- Software
- Control and Systems Engineering
- Statistics and Probability