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Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine learning methods are ideal for the design of large amounts of potential new candidate molecules, which are naturally represented as graphs. Graph generation is being revolutionized by deep learning methods, and molecular generation is one of its most promising applications. In this paper, we introduce a sequential molecular graph generator based on a set of graph neural network modules, which we call MG^2N^2. At each step, a node or a group of nodes is added to the graph, along with its connections. The modular architecture simplifies the training procedure, also allowing an independent retraining of a single module. Sequentiality and modularity make the generation process interpretable. The use of graph neural networks maximizes the information in input at each generative step, which consists of the subgraph produced during the previous steps. Experiments of unconditional generation on the QM9 and Zinc datasets show that our model is capable of generalizing molecular patterns seen during the training phase, without overfitting. The results indicate that our method is competitive, and outperforms challenging baselines for unconditional generation.

Generative adversarial networks (GANs) have achieved remarkable progress in recent years, but the continuously growing scale of models makes them challenging to deploy widely in practical applications. In particular, for real-time tasks, different devices require models of different sizes due to varying computing power. In this paper, we introduce slimmable GANs (SlimGANs), which can flexibly switch the width (channels of layers) of the generator to accommodate various quality-efficiency trade-offs at runtime. Specifically, we leverage multiple partial parameter-shared discriminators to train the slimmable generator. To facilitate the \textit{consistency} between generators of different widths, we present a stepwise inplace distillation technique that encourages narrow generators to learn from wide ones. As for class-conditional generation, we propose a sliceable conditional batch normalization that incorporates the label information into different widths. Our methods are validated, both quantitatively and qualitatively, by extensive experiments and a detailed ablation study.

Graph-based Semi-Supervised Learning (SSL) aims to transfer the labels of a handful of labeled data to the remaining massive unlabeled data via a graph. As one of the most popular graph-based SSL approaches, the recently proposed Graph Convolutional Networks (GCNs) have gained remarkable progress by combining the sound expressiveness of neural networks with graph structure. Nevertheless, the existing graph-based methods do not directly address the core problem of SSL, i.e., the shortage of supervision, and thus their performances are still very limited. To accommodate this issue, a novel GCN-based SSL algorithm is presented in this paper to enrich the supervision signals by utilizing both data similarities and graph structure. Firstly, by designing a semi-supervised contrastive loss, improved node representations can be generated via maximizing the agreement between different views of the same data or the data from the same class. Therefore, the rich unlabeled data and the scarce yet valuable labeled data can jointly provide abundant supervision information for learning discriminative node representations, which helps improve the subsequent classification result. Secondly, the underlying determinative relationship between the data features and input graph topology is extracted as supplementary supervision signals for SSL via using a graph generative loss related to the input features. Intensive experimental results on a variety of real-world datasets firmly verify the effectiveness of our algorithm compared with other state-of-the-art methods.

Large-scale knowledge graphs (KGs) are shown to become more important in current information systems. To expand the coverage of KGs, previous studies on knowledge graph completion need to collect adequate training instances for newly-added relations. In this paper, we consider a novel formulation, zero-shot learning, to free this cumbersome curation. For newly-added relations, we attempt to learn their semantic features from their text descriptions and hence recognize the facts of unseen relations with no examples being seen. For this purpose, we leverage Generative Adversarial Networks (GANs) to establish the connection between text and knowledge graph domain: The generator learns to generate the reasonable relation embeddings merely with noisy text descriptions. Under this setting, zero-shot learning is naturally converted to a traditional supervised classification task. Empirically, our method is model-agnostic that could be potentially applied to any version of KG embeddings, and consistently yields performance improvements on NELL and Wiki dataset.

Sufficient supervised information is crucial for any machine learning models to boost performance. However, labeling data is expensive and sometimes difficult to obtain. Active learning is an approach to acquire annotations for data from a human oracle by selecting informative samples with a high probability to enhance performance. In recent emerging studies, a generative adversarial network (GAN) has been integrated with active learning to generate good candidates to be presented to the oracle. In this paper, we propose a novel model that is able to obtain labels for data in a cheaper manner without the need to query an oracle. In the model, a novel reward for each sample is devised to measure the degree of uncertainty, which is obtained from a classifier trained with existing labeled data. This reward is used to guide a conditional GAN to generate informative samples with a higher probability for a certain label. With extensive evaluations, we have confirmed the effectiveness of the model, showing that the generated samples are capable of improving the classification performance in popular image classification tasks.

Modeling generative process of growing graphs has wide applications in social networks and recommendation systems, where cold start problem leads to new nodes isolated from existing graph. Despite the emerging literature in learning graph representation and graph generation, most of them can not handle isolated new nodes without nontrivial modifications. The challenge arises due to the fact that learning to generate representations for nodes in observed graph relies heavily on topological features, whereas for new nodes only node attributes are available. Here we propose a unified generative graph convolutional network that learns node representations for all nodes adaptively in a generative model framework, by sampling graph generation sequences constructed from observed graph data. We optimize over a variational lower bound that consists of a graph reconstruction term and an adaptive Kullback-Leibler divergence regularization term. We demonstrate the superior performance of our approach on several benchmark citation network datasets.

Attributed network embedding has received much interest from the research community as most of the networks come with some content in each node, which is also known as node attributes. Existing attributed network approaches work well when the network is consistent in structure and attributes, and nodes behave as expected. But real world networks often have anomalous nodes. Typically these outliers, being relatively unexplainable, affect the embeddings of other nodes in the network. Thus all the downstream network mining tasks fail miserably in the presence of such outliers. Hence an integrated approach to detect anomalies and reduce their overall effect on the network embedding is required. Towards this end, we propose an unsupervised outlier aware network embedding algorithm (ONE) for attributed networks, which minimizes the effect of the outlier nodes, and hence generates robust network embeddings. We align and jointly optimize the loss functions coming from structure and attributes of the network. To the best of our knowledge, this is the first generic network embedding approach which incorporates the effect of outliers for an attributed network without any supervision. We experimented on publicly available real networks and manually planted different types of outliers to check the performance of the proposed algorithm. Results demonstrate the superiority of our approach to detect the network outliers compared to the state-of-the-art approaches. We also consider different downstream machine learning applications on networks to show the efficiency of ONE as a generic network embedding technique. The source code is made available at //github.com/sambaranban/ONE.

This paper studies the problem of generalized zero-shot learning which requires the model to train on image-label pairs from some seen classes and test on the task of classifying new images from both seen and unseen classes. Most previous models try to learn a fixed one-directional mapping between visual and semantic space, while some recently proposed generative methods try to generate image features for unseen classes so that the zero-shot learning problem becomes a traditional fully-supervised classification problem. In this paper, we propose a novel model that provides a unified framework for three different approaches: visual-> semantic mapping, semantic->visual mapping, and metric learning. Specifically, our proposed model consists of a feature generator that can generate various visual features given class embeddings as input, a regressor that maps each visual feature back to its corresponding class embedding, and a discriminator that learns to evaluate the closeness of an image feature and a class embedding. All three components are trained under the combination of cyclic consistency loss and dual adversarial loss. Experimental results show that our model not only preserves higher accuracy in classifying images from seen classes, but also performs better than existing state-of-the-art models in in classifying images from unseen classes.

Network embedding has become a hot research topic recently which can provide low-dimensional feature representations for many machine learning applications. Current work focuses on either (1) whether the embedding is designed as an unsupervised learning task by explicitly preserving the structural connectivity in the network, or (2) whether the embedding is a by-product during the supervised learning of a specific discriminative task in a deep neural network. In this paper, we focus on bridging the gap of the two lines of the research. We propose to adapt the Generative Adversarial model to perform network embedding, in which the generator is trying to generate vertex pairs, while the discriminator tries to distinguish the generated vertex pairs from real connections (edges) in the network. Wasserstein-1 distance is adopted to train the generator to gain better stability. We develop three variations of models, including GANE which applies cosine similarity, GANE-O1 which preserves the first-order proximity, and GANE-O2 which tries to preserves the second-order proximity of the network in the low-dimensional embedded vector space. We later prove that GANE-O2 has the same objective function as GANE-O1 when negative sampling is applied to simplify the training process in GANE-O2. Experiments with real-world network datasets demonstrate that our models constantly outperform state-of-the-art solutions with significant improvements on precision in link prediction, as well as on visualizations and accuracy in clustering tasks.

Raindrops adhered to a glass window or camera lens can severely hamper the visibility of a background scene and degrade an image considerably. In this paper, we address the problem by visually removing raindrops, and thus transforming a raindrop degraded image into a clean one. The problem is intractable, since first the regions occluded by raindrops are not given. Second, the information about the background scene of the occluded regions is completely lost for most part. To resolve the problem, we apply an attentive generative network using adversarial training. Our main idea is to inject visual attention into both the generative and discriminative networks. During the training, our visual attention learns about raindrop regions and their surroundings. Hence, by injecting this information, the generative network will pay more attention to the raindrop regions and the surrounding structures, and the discriminative network will be able to assess the local consistency of the restored regions. This injection of visual attention to both generative and discriminative networks is the main contribution of this paper. Our experiments show the effectiveness of our approach, which outperforms the state of the art methods quantitatively and qualitatively.