Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models

Songtao Liu, Hanjun Dai, Yue Zhao, Peng Liu

Research output: Contribution to journalConference articlepeer-review

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 languageEnglish (US)
Pages (from-to)30929-30945
Number of pages17
JournalProceedings of Machine Learning Research
Volume235
StatePublished - 2024
Event41st International Conference on Machine Learning, ICML 2024 - Vienna, Austria
Duration: Jul 21 2024Jul 27 2024

All Science Journal Classification (ASJC) codes

  • Artificial Intelligence
  • Software
  • Control and Systems Engineering
  • Statistics and Probability

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