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Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for practical applications due to the immense number of nodes, edges, and intermediate activations. To improve the scalability of GNNs, prior works propose smart graph sampling or partitioning strategies to train GNNs with a smaller set of nodes or sub-graphs. In this work, we study reversible connections, group convolutions, weight tying, and equilibrium models to advance the memory and parameter efficiency of GNNs. We find that reversible connections in combination with deep network architectures enable the training of overparameterized GNNs that significantly outperform existing methods on multiple datasets. Our models RevGNN-Deep (1001 layers with 80 channels each) and RevGNN-Wide (448 layers with 224 channels each) were both trained on a single commodity GPU and achieve an ROC-AUC of $87.74 \pm 0.13$ and $88.14 \pm 0.15$ on the ogbn-proteins dataset. To the best of our knowledge, RevGNN-Deep is the deepest GNN in the literature by one order of magnitude. Please visit our project website //www.deepgcns.org/arch/gnn1000 for more information.

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.

In this paper, we present a novel method named RECON, that automatically identifies relations in a sentence (sentential relation extraction) and aligns to a knowledge graph (KG). RECON uses a graph neural network to learn representations of both the sentence as well as facts stored in a KG, improving the overall extraction quality. These facts, including entity attributes (label, alias, description, instance-of) and factual triples, have not been collectively used in the state of the art methods. We evaluate the effect of various forms of representing the KG context on the performance of RECON. The empirical evaluation on two standard relation extraction datasets shows that RECON significantly outperforms all state of the art methods on NYT Freebase and Wikidata datasets. RECON reports 87.23 F1 score (Vs 82.29 baseline) on Wikidata dataset whereas on NYT Freebase, reported values are 87.5(P@10) and 74.1(P@30) compared to the previous baseline scores of 81.3(P@10) and 63.1(P@30).

Dependency trees convey rich structural information that is proven useful for extracting relations among entities in text. However, how to effectively make use of relevant information while ignoring irrelevant information from the dependency trees remains a challenging research question. Existing approaches employing rule based hard-pruning strategies for selecting relevant partial dependency structures may not always yield optimal results. In this work, we propose Attention Guided Graph Convolutional Networks (AGGCNs), a novel model which directly takes full dependency trees as inputs. Our model can be understood as a soft-pruning approach that automatically learns how to selectively attend to the relevant sub-structures useful for the relation extraction task. Extensive results on various tasks including cross-sentence n-ary relation extraction and large-scale sentence-level relation extraction show that our model is able to better leverage the structural information of the full dependency trees, giving significantly better results than previous approaches.

Our interest in this paper is in meeting a rapidly growing industrial demand for information extraction from images of documents such as invoices, bills, receipts etc. In practice users are able to provide a very small number of example images labeled with the information that needs to be extracted. We adopt a novel two-level neuro-deductive, approach where (a) we use pre-trained deep neural networks to populate a relational database with facts about each document-image; and (b) we use a form of deductive reasoning, related to meta-interpretive learning of transition systems to learn extraction programs: Given task-specific transitions defined using the entities and relations identified by the neural detectors and a small number of instances (usually 1, sometimes 2) of images and the desired outputs, a resource-bounded meta-interpreter constructs proofs for the instance(s) via logical deduction; a set of logic programs that extract each desired entity is easily synthesized from such proofs. In most cases a single training example together with a noisy-clone of itself suffices to learn a program-set that generalizes well on test documents, at which time the value of each entity is determined by a majority vote across its program-set. We demonstrate our two-level neuro-deductive approach on publicly available datasets ("Patent" and "Doctor's Bills") and also describe its use in a real-life industrial problem.

Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that exponentially grows with number of GCN layers, or a large space requirement for keeping the entire graph and the embedding of each node in memory. In this paper, we propose Cluster-GCN, a novel GCN algorithm that is suitable for SGD-based training by exploiting the graph clustering structure. Cluster-GCN works as the following: at each step, it samples a block of nodes that associate with a dense subgraph identified by a graph clustering algorithm, and restricts the neighborhood search within this subgraph. This simple but effective strategy leads to significantly improved memory and computational efficiency while being able to achieve comparable test accuracy with previous algorithms. To test the scalability of our algorithm, we create a new Amazon2M data with 2 million nodes and 61 million edges which is more than 5 times larger than the previous largest publicly available dataset (Reddit). For training a 3-layer GCN on this data, Cluster-GCN is faster than the previous state-of-the-art VR-GCN (1523 seconds vs 1961 seconds) and using much less memory (2.2GB vs 11.2GB). Furthermore, for training 4 layer GCN on this data, our algorithm can finish in around 36 minutes while all the existing GCN training algorithms fail to train due to the out-of-memory issue. Furthermore, Cluster-GCN allows us to train much deeper GCN without much time and memory overhead, which leads to improved prediction accuracy---using a 5-layer Cluster-GCN, we achieve state-of-the-art test F1 score 99.36 on the PPI dataset, while the previous best result was 98.71 by [16].

Latest deep learning methods for object detection provide remarkable performance, but have limits when used in robotic applications. One of the most relevant issues is the long training time, which is due to the large size and imbalance of the associated training sets, characterized by few positive and a large number of negative examples (i.e. background). Proposed approaches are based on end-to-end learning by back-propagation [22] or kernel methods trained with Hard Negatives Mining on top of deep features [8]. These solutions are effective, but prohibitively slow for on-line applications. In this paper we propose a novel pipeline for object detection that overcomes this problem and provides comparable performance, with a 60x training speedup. Our pipeline combines (i) the Region Proposal Network and the deep feature extractor from [22] to efficiently select candidate RoIs and encode them into powerful representations, with (ii) the FALKON [23] algorithm, a novel kernel-based method that allows fast training on large scale problems (millions of points). We address the size and imbalance of training data by exploiting the stochastic subsampling intrinsic into the method and a novel, fast, bootstrapping approach. We assess the effectiveness of the approach on a standard Computer Vision dataset (PASCAL VOC 2007 [5]) and demonstrate its applicability to a real robotic scenario with the iCubWorld Transformations [18] dataset.

In recent years, many publications showed that convolutional neural network based features can have a superior performance to engineered features. However, not much effort was taken so far to extract local features efficiently for a whole image. In this paper, we present an approach to compute patch-based local feature descriptors efficiently in presence of pooling and striding layers for whole images at once. Our approach is generic and can be applied to nearly all existing network architectures. This includes networks for all local feature extraction tasks like camera calibration, Patchmatching, optical flow estimation and stereo matching. In addition, our approach can be applied to other patch-based approaches like sliding window object detection and recognition. We complete our paper with a speed benchmark of popular CNN based feature extraction approaches applied on a whole image, with and without our speedup, and example code (for Torch) that shows how an arbitrary CNN architecture can be easily converted by our approach.

We present graph attention networks (GATs), novel neural network architectures that operate on graph-structured data, leveraging masked self-attentional layers to address the shortcomings of prior methods based on graph convolutions or their approximations. By stacking layers in which nodes are able to attend over their neighborhoods' features, we enable (implicitly) specifying different weights to different nodes in a neighborhood, without requiring any kind of costly matrix operation (such as inversion) or depending on knowing the graph structure upfront. In this way, we address several key challenges of spectral-based graph neural networks simultaneously, and make our model readily applicable to inductive as well as transductive problems. Our GAT models have achieved or matched state-of-the-art results across four established transductive and inductive graph benchmarks: the Cora, Citeseer and Pubmed citation network datasets, as well as a protein-protein interaction dataset (wherein test graphs remain unseen during training).

The task of event extraction has long been investigated in a supervised learning paradigm, which is bound by the number and the quality of the training instances. Existing training data must be manually generated through a combination of expert domain knowledge and extensive human involvement. However, due to drastic efforts required in annotating text, the resultant datasets are usually small, which severally affects the quality of the learned model, making it hard to generalize. Our work develops an automatic approach for generating training data for event extraction. Our approach allows us to scale up event extraction training instances from thousands to hundreds of thousands, and it does this at a much lower cost than a manual approach. We achieve this by employing distant supervision to automatically create event annotations from unlabelled text using existing structured knowledge bases or tables.We then develop a neural network model with post inference to transfer the knowledge extracted from structured knowledge bases to automatically annotate typed events with corresponding arguments in text.We evaluate our approach by using the knowledge extracted from Freebase to label texts from Wikipedia articles. Experimental results show that our approach can generate a large number of high quality training instances. We show that this large volume of training data not only leads to a better event extractor, but also allows us to detect multiple typed events.