论文标题
Skipgnn:预测与跳过网络的分子相互作用
SkipGNN: Predicting Molecular Interactions with Skip-Graph Networks
论文作者
论文摘要
分子交互网络是发现的强大资源。它们越来越多地用于机器学习方法,以预测生物学上有意义的相互作用。虽然图表上的深度学习已经大大提高了预测能力,但当前的图神经网络(GNN)方法是根据相互作用节点之间的直接相似性进行了优化的预测。但是,在生物网络中,在过去十年中,在各种相互作用网络中,不直接相互作用的节点之间的相似性非常有用。在这里,我们提出了Skipgnn,这是一种用于预测分子相互作用的图形神经网络方法。 SkipgNN不仅通过从直接相互作用中汇总信息,而且还通过二阶相互作用来预测分子相互作用,我们称之为跳过相似性。与现有的GNN相反,Skipgnn从两跳邻居以及交互网络中的直接邻居接收神经消息,并非线性地转换消息以获取有用的信息进行预测。为了将跳过相似性注入GNN,我们构建了原始网络的修改版本,称为Skip Graph。然后,我们开发了一种迭代融合方案,该方案使用跳过图和原始图来优化GNN。在四个相互作用网络上进行的实验,包括药物 - 靶标,蛋白质 - 蛋白质蛋白和基因 - 疾病酶相互作用,表明SkipgNN在精确召回曲线(PR-AUC)下,SkipgNN实现了卓越和强大的性能,超过了28.8%的现有方法。此外,我们表明,与流行的GNN不同,Skipgnn学习了具有生物学意义的嵌入,并且在嘈杂,不完整的相互作用网络上表现尤其很好。
Molecular interaction networks are powerful resources for the discovery. They are increasingly used with machine learning methods to predict biologically meaningful interactions. While deep learning on graphs has dramatically advanced the prediction prowess, current graph neural network (GNN) methods are optimized for prediction on the basis of direct similarity between interacting nodes. In biological networks, however, similarity between nodes that do not directly interact has proved incredibly useful in the last decade across a variety of interaction networks. Here, we present SkipGNN, a graph neural network approach for the prediction of molecular interactions. SkipGNN predicts molecular interactions by not only aggregating information from direct interactions but also from second-order interactions, which we call skip similarity. In contrast to existing GNNs, SkipGNN receives neural messages from two-hop neighbors as well as immediate neighbors in the interaction network and non-linearly transforms the messages to obtain useful information for prediction. To inject skip similarity into a GNN, we construct a modified version of the original network, called the skip graph. We then develop an iterative fusion scheme that optimizes a GNN using both the skip graph and the original graph. Experiments on four interaction networks, including drug-drug, drug-target, protein-protein, and gene-disease interactions, show that SkipGNN achieves superior and robust performance, outperforming existing methods by up to 28.8\% of area under the precision recall curve (PR-AUC). Furthermore, we show that unlike popular GNNs, SkipGNN learns biologically meaningful embeddings and performs especially well on noisy, incomplete interaction networks.