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
2139906443 2766931946 2468907370 2964321699
This paper presents a new approach for learning in structured domains (SDs) using a constructive neural network for graphs (NN4G). The new model allows the extension of the input domain for supervised neural networks to a general class of graphs including both acyclic cyclic, directed undirected labeled graphs. In particular, the model can realize adaptive contextual transductions, learning the mapping from graphs for both classification and regression tasks. In contrast to previous neural networks for structures that had a recursive dynamics, NN4G is based on a constructive feedforward architecture with state variables that uses neurons with no feedback connections. The neurons are applied to the input graphs by a general traversal process that relaxes the constraints of previous approaches derived by the causality assumption over hierarchical input data. Moreover, the incremental approach eliminates the need to introduce cyclic dependencies in the definition of the system state variables. In the traversal process, the NN4G units exploit (local) contextual information of the graphs vertices. In spite of the simplicity of the approach, we show that, through the compositionality of the contextual information developed by the learning, the model can deal with contextual information that is incrementally extended according to the graphs topology. The effectiveness and the generality of the new approach are investigated by analyzing its theoretical properties and providing experimental results. We propose a generalization of convolutional neural networks (CNNs) to irregular domains, through the use of an inferred graph structure. In more details, we introduce a three-step methodology to create convolutional layers that are adapted to the signals to process: 1) From a training set of signals, infer a graph representing the topology on which they evolve; 2) Identify translation operators in the vertex domain; 3) Emulate a convolution operator by translating a localized kernel on the graph. Using these layers, a convolutional neural network is built, and is trained on the initial signals to perform a classification task. Contributions are twofold. First, we adapt a definition of translations on graphs to make them more robust to irregularities, and to take into account locality of the kernel. Second, we introduce a procedure to build CNNs from data. We apply our methodology on a scrambled version of the CIFAR-10 and Haxby datasets. Without using any knowledge on the signals, we significantly outperform existing methods. Moreover, our approach extends classical CNNs on images in the sense that such networks are a particular case of our approach when the inferred graph is a grid. In this work, we are interested in generalizing convolutional neural networks (CNNs) from low-dimensional regular grids, where image, video and speech are represented, to high-dimensional irregular domains, such as social networks, brain connectomes or words' embedding, represented by graphs. We present a formulation of CNNs in the context of spectral graph theory, which provides the necessary mathematical background and efficient numerical schemes to design fast localized convolutional filters on graphs. Importantly, the proposed technique offers the same linear computational complexity and constant learning complexity as classical CNNs, while being universal to any graph structure. Experiments on MNIST and 20NEWS demonstrate the ability of this novel deep learning system to learn local, stationary, and compositional features on graphs. In this work, we are interested in generalizing convolutional neural networks (CNNs) from low-dimensional regular grids, where image, video and speech are represented, to high-dimensional irregular domains, such as social networks, brain connectomes or words' embedding, represented by graphs. We present a formulation of CNNs in the context of spectral graph theory, which provides the necessary mathematical background and efficient numerical schemes to design fast localized convolutional filters on graphs. Importantly, the proposed technique offers the same linear computational complexity and constant learning complexity as classical CNNs, while being universal to any graph structure. Experiments on MNIST and 20NEWS demonstrate the ability of this novel deep learning system to learn local, stationary, and compositional features on graphs.