FeatGraph: A Flexible and Efficient Backend for Graph Neural Network Systems

Graph neural networks (GNNs) are gaining increasing popularity as a promising approach to machine learning on graphs. Unlike traditional graph workloads where each vertex/edge is associated with a scalar, GNNs attach a feature tensor to each vertex/edge. This additional feature dimension, along with consequently more complex vertex- and edge-wise computations, has enormous implications on locality and parallelism, which existing graph processing systems fail to exploit. This paper proposes FeatGraph to accelerate GNN workloads by co-optimizing graph traversal and feature dimension computation. FeatGraph provides a flexible programming interface to express diverse GNN models by composing coarse-grained sparse templates with fine-grained user-defined functions (UDFs) on each vertex/edge. FeatGraph incorporates optimizations for graph traversal into the sparse templates and allows users to specify optimizations for UDFs with a feature dimension schedule (FDS). FeatGraph speeds up end-to-end GNN training and inference by up to 32x on CPU and 7x on GPU.

PanRep: Universal node embeddings for heterogeneous graphs

Learning unsupervised node embeddings facilitates several downstream tasks such as node classification and link prediction. A node embedding is universal if it is designed to be used by and benefit various downstream tasks. This work introduces PanRep, a graph neural network (GNN) model, for unsupervised learning of universal node representations for heterogenous graphs. PanRep consists of a GNN encoder that obtains node embeddings and four decoders, each capturing different topological and node feature properties. Abiding to these properties the novel unsupervised framework learns universal embeddings applicable to different downstream tasks. PanRep can be furthered fine-tuned to account for possible limited labels. In this operational setting PanRep is considered as a pretrained model for extracting node embeddings of heterogenous graph data. PanRep outperforms all unsupervised and certain supervised methods in node classification and link prediction, especially when the labeled data for the supervised methods is small. PanRep-FT (with fine-tuning) outperforms all other supervised approaches, which corroborates the merits of pretraining models. Finally, we apply PanRep-FT for discovering novel drugs for Covid-19. We showcase the advantage of universal embeddings in drug repurposing and identify several drugs used in clinical trials as possible drug candidates.

Few-shot link prediction via graph neural networks for Covid-19 drug-repurposing

Predicting interactions among heterogenous graph structured data has numerous applications such as knowledge graph completion, recommendation systems and drug discovery. Often times, the links to be predicted belong to rare types such as the case in repurposing drugs for novel diseases. This motivates the task of few-shot link prediction. Typically, GCNs are ill-equipped in learning such rare link types since the relation embedding is not learned in an inductive fashion. This paper proposes an inductive RGCN for learning informative relation embeddings even in the few-shot learning regime. The proposed inductive model significantly outperforms the RGCN and state-of-the-art KGE models in few-shot learning tasks. Furthermore, we apply our method on the drug-repurposing knowledge graph (DRKG) for discovering drugs for Covid-19. We pose the drug discovery task as link prediction and learn embeddings for the biological entities that partake in the DRKG. Our initial results corroborate that several drugs used in clinical trials were identified as possible drug candidates. The method in this paper are implemented using the efficient deep graph learning (DGL)

Deep Graph Library: Towards Efficient and Scalable Deep Learning on Graphs

Accelerating research in the emerging field of deep graph learning requires new tools. Such systems should support graph as the core abstraction and take care to maintain both forward (i.e. supporting new research ideas) and backward (i.e. integration with existing components) compatibility. In this paper, we present Deep Graph Library (DGL). DGL enables arbitrary message handling and mutation operators, flexible propagation rules, and is framework agnostic so as to leverage high-performance tensor, autograd operations, and other feature extraction modules already available in existing frameworks. DGL carefully handles the sparse and irregular graph structure, deals with graphs big and small which may change dynamically, fuses operations, and performs auto-batching, all to take advantages of modern hardware. DGL has been tested on a variety of models, including but not limited to the popular Graph Neural Networks (GNN) and its variants, with promising speed, memory footprint and scalability.

Linear Optimal Low Rank Projection for High-Dimensional Multi-Class Data

Classifying samples into categories becomes intractable when a single sample can have millions to billions of features, such as in genetics or imaging data. Principal Components Analysis (PCA) is widely used to identify a low-dimensional representation of such features for further analysis. However, PCA ignores class labels, such as whether or not a subject has cancer, thereby discarding information that could substantially improve downstream classification performance. We describe an approach, "Linear Optimal Low-rank" projection (LOL), which extends PCA by incorporating the class labels in a fashion that is advantageous over existing supervised dimensionality reduction techniques. We prove, and substantiate with synthetic experiments, that LOL leads to a better representation of the data for subsequent classification than other linear approaches, while adding negligible computational cost. We then demonstrate that LOL substantially outperforms PCA in differentiating cancer patients from healthy controls using genetic data, and in differentiating gender using magnetic resonance imaging data with $>$500 million features and 400 gigabytes of data. LOL therefore allows the solution of previous intractable problems, yet requires only a few minutes to run on a desktop computer.