We propose GraphNVP, the first invertible, normalizing flow-based molecular graph generation model. We decompose the generation of a graph into two steps: generation of (i) an adjacency tensor and (ii) node attributes. This decomposition yields the exact likelihood maximization on graph-structured data, combined with two novel reversible flows. We empirically demonstrate that our model efficiently generates valid molecular graphs with almost no duplicated molecules. In addition, we observe that the learned latent space can be used to generate molecules with desired chemical properties.

Current breakthroughs in the field of machine learning are fueled by the deployment of deep neural network models. Deep neural networks models are notorious for their dependence on large amounts of labeled data for training them. Active learning is being used as a solution to train classification models with less labeled instances by selecting only the most informative instances for labeling. This is especially important when the labeled data are scarce or the labeling process is expensive. In this paper, we study the application of active learning on attributed graphs. In this setting, the data instances are represented as nodes of an attributed graph. Graph neural networks achieve the current state-of-the-art classification performance on attributed graphs. The performance of graph neural networks relies on the careful tuning of their hyperparameters, usually performed using a validation set, an additional set of labeled instances. In label scarce problems, it is realistic to use all labeled instances for training the model. In this setting, we perform a fair comparison of the existing active learning algorithms proposed for graph neural networks as well as other data types such as images and text. With empirical results, we demonstrate that state-of-the-art active learning algorithms designed for other data types do not perform well on graph-structured data. We study the problem within the framework of the exploration-vs.-exploitation trade-off and propose a new count-based exploration term. With empirical evidence on multiple benchmark graphs, we highlight the importance of complementing uncertainty-based active learning models with an exploration term.

Background: real-world networks such as social and communication networks are too large to be observed entirely. Such networks are often partially observed such that network size, network topology, and nodes of the original network are unknown. Analysis on partially observed data may lead to incorrect conclusions. Methods: We assume that we are given an incomplete snapshot of a large network and additional nodes can be discovered by querying nodes in the currently observed network. The goal of this problem is to maximize the number of observed nodes within a given query budget. Querying which set of nodes maximizes the size of the observed network? We formulate this problem as an exploration-exploitation problem and propose a novel nonparametric multi-armed bandit (MAB) algorithm for identifying which nodes to be queried. Results: Our proposed nonparametric multi-armed bandit algorithm outperforms existing state-of-the-art algorithms by discovering over 40% more nodes in synthetic and real-world networks. Moreover, we provide theoretical guarantee that the proposed algorithm has sublinear regret. Conclusions: Our results demonstrate that multi-armed bandit based algorithms are well suited for exploring partially observed networks compared to heuristic based algorithms.

No abstract

No abstract