Unsupervised Domain Adaptation using Graph Transduction Games

Unsupervised domain adaptation (UDA) amounts to assigning class labels to the unlabeled instances of a dataset from a target domain, using labeled instances of a dataset from a related source domain. In this paper, we propose to cast this problem in a game-theoretic setting as a non-cooperative game and introduce a fully automatized iterative algorithm for UDA based on graph transduction games (GTG). The main advantages of this approach are its principled foundation, guaranteed termination of the iterative algorithms to a Nash equilibrium (which corresponds to a consistent labeling condition) and soft labels quantifying the uncertainty of the label assignment process. We also investigate the beneficial effect of using pseudo-labels from linear classifiers to initialize the iterative process. The performance of the resulting methods is assessed on publicly available object recognition benchmark datasets involving both shallow and deep features. Results of experiments demonstrate the suitability of the proposed game-theoretic approach for solving UDA tasks.Comment: Oral IJCNN 201

Deeper Insights into Graph Convolutional Networks for Semi-Supervised Learning

Many interesting problems in machine learning are being revisited with new deep learning tools. For graph-based semisupervised learning, a recent important development is graph convolutional networks (GCNs), which nicely integrate local vertex features and graph topology in the convolutional layers. Although the GCN model compares favorably with other state-of-the-art methods, its mechanisms are not clear and it still requires a considerable amount of labeled data for validation and model selection. In this paper, we develop deeper insights into the GCN model and address its fundamental limits. First, we show that the graph convolution of the GCN model is actually a special form of Laplacian smoothing, which is the key reason why GCNs work, but it also brings potential concerns of over-smoothing with many convolutional layers. Second, to overcome the limits of the GCN model with shallow architectures, we propose both co-training and self-training approaches to train GCNs. Our approaches significantly improve GCNs in learning with very few labels, and exempt them from requiring additional labels for validation. Extensive experiments on benchmarks have verified our theory and proposals.Comment: AAAI-2018 Oral Presentatio

Drug Side Effect Prediction with Deep Learning Molecular Embedding in a Graph-of-Graphs Domain

Drug side effects (DSEs), or adverse drug reactions (ADRs), constitute an important health risk, given the approximately 197,000 annual DSE deaths in Europe alone. Therefore, during the drug development process, DSE detection is of utmost importance, and the occurrence of ADRs prevents many candidate molecules from going through clinical trials. Thus, early prediction of DSEs has the potential to massively reduce drug development times and costs. In this work, data are represented in a non-euclidean manner, in the form of a graph-of-graphs domain. In such a domain, structures of molecule are represented by molecular graphs, each of which becomes a node in the higher-level graph. In the latter, nodes stand for drugs and genes, and arcs represent their relationships. This relational nature represents an important novelty for the DSE prediction task, and it is directly used during the prediction. For this purpose, the MolecularGNN model is proposed. This new classifier is based on graph neural networks, a connectionist model capable of processing data in the form of graphs. The approach represents an improvement over a previous method, called DruGNN, as it is also capable of extracting information from the graph-based molecular structures, producing a task-based neural fingerprint (NF) of the molecule which is adapted to the specific task. The architecture has been compared with other GNN models in terms of performance, showing that the proposed approach is very promising