论文标题
图神经网络架构搜索分子属性预测
Graph Neural Network Architecture Search for Molecular Property Prediction
论文作者
论文摘要
从其结构中预测分子的特性是一项艰巨的任务。最近,深度学习方法改善了此任务的最新技术状态,因为它们可以从给定数据中学习有用的功能。通过将分子结构视为图形,将原子和键建模为节点和边缘,图形神经网络(GNN)已被广泛用于预测分子特性。但是,给定数据集的GNN的设计和开发依赖于劳动密集型的设计和网络体系结构的调整。神经体系结构搜索(NAS)是一种自动发现高性能神经网络体系结构的有前途的方法。为此,我们开发了一种NAS方法来自动化GNN的设计和开发,以进行分子性质预测。具体而言,我们专注于消息通知神经网络(MPNN)的自动开发,以预测量子力学和物理化学数据集中小分子的分子特性,并从分子基准中进行物理化学数据集。我们通过将它们与分子基准的手动设计的GNN进行比较,证明了自动发现的MPNN的优势。我们研究了MPNN搜索空间中选择的相对重要性,这表明自定义体系结构对于增强分子属性预测的性能至关重要,并且所提出的方法可以通过最小的手动努力自动执行自定义。
Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By treating molecule structure as graphs, where atoms and bonds are modeled as nodes and edges, graph neural networks (GNNs) have been widely used to predict molecular properties. However, the design and development of GNNs for a given data set rely on labor-intensive design and tuning of the network architectures. Neural architecture search (NAS) is a promising approach to discover high-performing neural network architectures automatically. To that end, we develop an NAS approach to automate the design and development of GNNs for molecular property prediction. Specifically, we focus on automated development of message-passing neural networks (MPNNs) to predict the molecular properties of small molecules in quantum mechanics and physical chemistry data sets from the MoleculeNet benchmark. We demonstrate the superiority of the automatically discovered MPNNs by comparing them with manually designed GNNs from the MoleculeNet benchmark. We study the relative importance of the choices in the MPNN search space, demonstrating that customizing the architecture is critical to enhancing performance in molecular property prediction and that the proposed approach can perform customization automatically with minimal manual effort.