Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation 待解读
新用户看这篇论文该怎么开始
- 先点「赞助解读」，AI 会把论文转成可直接执行的行动清单。
- 看完“可执行改进行动”后，可快速决定是否值得立项。
- 用上面的卡片内容直接发给团队，减少重复阅读。
摘要
Chemical reactions are fundamentally transformations in electron space, yet most machine learning approaches model them either through \textit{de novo} generation of product molecules or through heuristic graph edits that operate directly on molecular topology. We introduce MAELLE (\textbf{M}ech\textbf{A}nistic \textbf{E}dit f\textbf{L}ow-matching on e\textbf{L}ectron r\textbf{E}arrangements), which instead models reactions as discrete flow matching over electron occupation vectors. Concretely, we formulate the reactant-to-product mapping as a Continuous-time Markov Chain (CTMC) over the graph-structured integer-valued electron occupation space defined on all bonding, non-bonding, and hydrogen sites. To construct the intermediate edit trajectories, we generalize the discrete flow matching mixture path to discrete electron rearrangements using Optimal Transport, yielding a sequence of mechanistically interpretable edit moves without requiring elementary step annotations. MAELLE achieves competitive performance on the USPTO-480K benchmark compared with leading reaction prediction models. Beyond in-distribution accuracy, we evaluate robustness across two out-of-distribution settings - structural complexity and reaction type - and find that MAELLE maintains strong performance where existing methods degrade. Finally, because the learned flow operates over the full electron redistribution, MAELLE naturally recovers mechanistic trajectories that align with known chemistry and can predict side products of a reaction.
分析报告
暂无报告。点击“分析”开始生成。
个性化解读 与社区共享解读不同
用自己的话告诉 AI 你想要什么样的解读（比如"用大白话讲给非专业人士听"、"重点分析对我们团队 RAG 系统的可迁移性"），生成一份只属于你自己的版本；生成后也可以选择设为"愿意共享"，被更多人看到、点赞。