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Graph convolutional neural networks (GCNNs) have been attracting increasing research attention due to its great potential in inference over graph structures. However, insufficient effort has been devoted to the aggregation methods between different convolution graph layers. In this paper, we introduce a graph attribute aggregation network (GAAN) architecture. Different from the conventional pooling operations, a graph-transformation-based aggregation strategy, progressive margin folding, PMF, is proposed for integrating graph features. By distinguishing internal and margin elements, we provide an approach for implementing the folding iteratively. And a mechanism is also devised for preserving the local structures during progressively folding. In addition, a hypergraph-based representation is introduced for transferring the aggregated information between different layers. Our experiments applied to the public molecule datasets demonstrate that the proposed GAAN outperforms the existing GCNN models with significant effectiveness.
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Progressive Neural Network Learning is a class of algorithms that incrementally construct the networks topology and optimize its parameters based on the training data. While this approach exempts the users from the manual task of designing and validating multiple network topologies, it often requires an enormous number of computations. In this paper, we propose to speed up this process by exploiting subsets of training data at each incremental training step. Three different sampling strategies for selecting the training samples according to different criteria are proposed and evaluated. We also propose to perform online hyperparameter selection during the network progression, which further reduces the overall training time. Experimental results in object, scene and face recognition problems demonstrate that the proposed approach speeds up the optimization procedure considerably while operating on par with the baseline approach exploiting the entire training set throughout the training process.
Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existing approaches rely on template-based models that define subgraph matching rules, but whether or not a chemical reaction can proceed is not defined by hard decision rules. In this work, we propose a new approach to this task using the Conditional Graph Logic Network, a conditional graphical model built upon graph neural networks that learns when rules from reaction templates should be applied, implicitly considering whether the resulting reaction would be both chemically feasible and strategic. We also propose an efficient hierarchical sampling to alleviate the computation cost. While achieving a significant improvement of $8.1%$ over current state-of-the-art methods on the benchmark dataset, our model also offers interpretations for the prediction.
The core operation of current Graph Neural Networks (GNNs) is the aggregation enabled by the graph Laplacian or message passing, which filters the neighborhood node information. Though effective for various tasks, in this paper, we show that they are potentially a problematic factor underlying all GNN methods for learning on certain datasets, as they force the node representations similar, making the nodes gradually lose their identity and become indistinguishable. Hence, we augment the aggregation operations with their dual, i.e. diversification operators that make the node more distinct and preserve the identity. Such augmentation replaces the aggregation with a two-channel filtering process that, in theory, is beneficial for enriching the node representations. In practice, the proposed two-channel filters can be easily patched on existing GNN methods with diverse training strategies, including spectral and spatial (message passing) methods. In the experiments, we observe desired characteristics of the models and significant performance boost upon the baselines on 9 node classification tasks.
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We consider the problem of cost sensitive multiclass classification, where we would like to increase the sensitivity of an important class at the expense of a less important one. We adopt an {em apportioned margin} framework to address this problem, which enables an efficient margin shift between classes that share the same boundary. The decision boundary between all pairs of classes divides the margin between them in accordance to a given prioritization vector, which yields a tighter error bound for the important classes while also reducing the overall out-of-sample error. In addition to demonstrating an efficient implementation of our framework, we derive generalization bounds, demonstrate Fisher consistency, adapt the framework to Mercers kernel and to neural networks, and report promising empirical results on all accounts.
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