论文标题
分子编辑图形注意网络:将化学反应建模为图编辑的序列
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits
论文作者
论文摘要
自动合成计划中的核心挑战是能够产生和预测各种化学反应的结果。特别是,在许多情况下,最可能的合成途径不能由于其他约束而应用,这需要提出替代化学反应。考虑到这一点,我们提出了分子编辑图表网络(MEGAN),这是一种端到端编码器模型。梅根的灵感来自于表达化学反应的模型,类似于箭头推动形式主义的序列。我们将此模型扩展到返回合成预测(预测鉴于化学反应的乘积),并将其扩展到大数据集。我们认为,将反应表示为一系列编辑,使梅根能够有效探索合理的化学反应的空间,并保持以端到端方式对反应进行建模的灵活性,并在标准基准中实现最先进的准确性。代码和训练有素的型号可在线提供,网址为https://github.com/molecule-one/megan。
The central challenge in automated synthesis planning is to be able to generate and predict outcomes of a diverse set of chemical reactions. In particular, in many cases, the most likely synthesis pathway cannot be applied due to additional constraints, which requires proposing alternative chemical reactions. With this in mind, we present Molecule Edit Graph Attention Network (MEGAN), an end-to-end encoder-decoder neural model. MEGAN is inspired by models that express a chemical reaction as a sequence of graph edits, akin to the arrow pushing formalism. We extend this model to retrosynthesis prediction (predicting substrates given the product of a chemical reaction) and scale it up to large datasets. We argue that representing the reaction as a sequence of edits enables MEGAN to efficiently explore the space of plausible chemical reactions, maintaining the flexibility of modeling the reaction in an end-to-end fashion, and achieving state-of-the-art accuracy in standard benchmarks. Code and trained models are made available online at https://github.com/molecule-one/megan.