Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution networks to predication molecular properties. However, graph convolutional networks and other graph neural networks all focus on learning node-level representation rather than graph-level representation. Previous works simply sum all feature vectors for all nodes in the graph to obtain the graph feature vector for drug predication. In this paper, we introduce a dummy super node that is connected with all nodes in the graph by a directed edge as the representation of the graph and modify the graph operation to help the dummy super node learn graph-level feature. Thus, we can handle graph-level classification and regression in the same way as node-level classification and regression. In addition, we apply focal loss to address class imbalance in drug datasets. The experiments on MoleculeNet show that our method can effectively improve the performance of molecular properties predication.
Graph-based Neural networks have previously introduced in @cite_24 @cite_4 as a form of recurrent neural network. @cite_17 modify the graph neural network by using gated recurrent units and modern optimization techniques and then extend to output sequences. Spectral graph convolutional neural networks are introduced by @cite_25 and later extended by @cite_18 with fast localized convolutions. @cite_8 introduced a number of simplifications to spectral graph convolutinal neural network and improve scalibility and classification performance in large-scale networks. @cite_1 propose a novel model for learning graph representations, which generates a low-dimensional vector representation for each vertex by capturing the graph structural information. @cite_29 propose a framework for learning convolutional neural networks for arbitrary graphs and applied it to molecule classification.
@cite_18 @cite_4 @cite_8 @cite_29 @cite_1 @cite_24 @cite_25 @cite_17
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Many underlying relationships among data in several areas of science and engineering, e.g., computer vision, molecular chemistry, molecular biology, pattern recognition, and data mining, can be represented in terms of graphs. In this paper, we propose a new neural network model, called graph neural network (GNN) model, that extends existing neural network methods for processing the data represented in graph domains. This GNN model, which can directly process most of the practically useful types of graphs, e.g., acyclic, cyclic, directed, and undirected, implements a function tau(G,n) isin IRm that maps a graph G and one of its nodes n into an m-dimensional Euclidean space. A supervised learning algorithm is derived to estimate the parameters of the proposed GNN model. The computational cost of the proposed algorithm is also considered. Some experimental results are shown to validate the proposed learning algorithm, and to demonstrate its generalization capabilities. We present a scalable approach for semi-supervised learning on graph-structured data that is based on an efficient variant of convolutional neural networks which operate directly on graphs. We motivate the choice of our convolutional architecture via a localized first-order approximation of spectral graph convolutions. Our model scales linearly in the number of graph edges and learns hidden layer representations that encode both local graph structure and features of nodes. In a number of experiments on citation networks and on a knowledge graph dataset we demonstrate that our approach outperforms related methods by a significant margin. In this paper, we propose a novel model for learning graph representations, which generates a low-dimensional vector representation for each vertex by capturing the graph structural information. Different from other previous research efforts, we adopt a random surfing model to capture graph structural information directly, instead of using the sampling-based method for generating linear sequences proposed by (2014). The advantages of our approach will be illustrated from both theorical and empirical perspectives. We also give a new perspective for the matrix factorization method proposed by Levy and Goldberg (2014), in which the pointwise mutual information (PMI) matrix is considered as an analytical solution to the objective function of the skip-gram model with negative sampling proposed by (2013). Unlike their approach which involves the use of the SVD for finding the low-dimensitonal projections from the PMI matrix, however, the stacked denoising autoencoder is introduced in our model to extract complex features and model non-linearities. To demonstrate the effectiveness of our model, we conduct experiments on clustering and visualization tasks, employing the learned vertex representations as features. Empirical results on datasets of varying sizes show that our model outperforms other stat-of-the-art models in such tasks. In several applications the information is naturally represented by graphs. Traditional approaches cope with graphical data structures using a preprocessing phase which transforms the graphs into a set of flat vectors. However, in this way, important topological information may be lost and the achieved results may heavily depend on the preprocessing stage. This paper presents a new neural model, called graph neural network (GNN), capable of directly processing graphs. GNNs extends recursive neural networks and can be applied on most of the practically useful kinds of graphs, including directed, undirected, labelled and cyclic graphs. A learning algorithm for GNNs is proposed and some experiments are discussed which assess the properties of the model. Convolutional Neural Networks are extremely efficient architectures in image and audio recognition tasks, thanks to their ability to exploit the local translational invariance of signal classes over their domain. In this paper we consider possible generalizations of CNNs to signals defined on more general domains without the action of a translation group. In particular, we propose two constructions, one based upon a hierarchical clustering of the domain, and another based on the spectrum of the graph Laplacian. We show through experiments that for low-dimensional graphs it is possible to learn convolutional layers with a number of parameters independent of the input size, resulting in efficient deep architectures. Graph-structured data appears frequently in domains including chemistry, natural language semantics, social networks, and knowledge bases. In this work, we study feature learning techniques for graph-structured inputs. Our starting point is previous work on Graph Neural Networks (, 2009), which we modify to use gated recurrent units and modern optimization techniques and then extend to output sequences. The result is a flexible and broadly useful class of neural network models that has favorable inductive biases relative to purely sequence-based models (e.g., LSTMs) when the problem is graph-structured. We demonstrate the capabilities on some simple AI (bAbI) and graph algorithm learning tasks. We then show it achieves state-of-the-art performance on a problem from program verification, in which subgraphs need to be matched to abstract data structures.