arXiv subjects

George Karypis

Publications and source records attributed to George Karypis.

At least 109 records · Page 6Linked to original sources

arXiv2021

DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science

Graph neural networks (GNNs) constitute a class of deep learning methods for graph data. They have wide applications in chemistry and biology, such as molecular property prediction, reaction prediction and drug-target interaction prediction. Despite the interest, GNN-based modeling is challenging as it requires graph data pre-processing and modeling in addition to programming and deep learning. Here we present DGL-LifeSci, an open-source package for deep learning on graphs in life science. DGL-LifeSci is a python toolkit based on RDKit, PyTorch and Deep Graph Library (DGL). DGL-LifeSci allows GNN-based modeling on custom datasets for molecular property prediction, reaction prediction and molecule generation. With its command-line interfaces, users can perform modeling without any background in programming and deep learning. We test the command-line interfaces using standard benchmarks MoleculeNet, USPTO, and ZINC. Compared with previous implementations, DGL-LifeSci achieves a speed up by up to 6x. For modeling flexibility, DGL-LifeSci provides well-optimized modules for various stages of the modeling pipeline. In addition, DGL-LifeSci provides pre-trained models for reproducing the test experiment results and applying models without training. The code is distributed under an Apache-2.0 License and is freely accessible at https://github.com/awslabs/dgl-lifesci.

cs.LG↗

arXiv2021

Anomaly Detection on Attributed Networks via Contrastive Self-Supervised Learning

Anomaly detection on attributed networks attracts considerable research interests due to wide applications of attributed networks in modeling a wide range of complex systems. Recently, the deep learning-based anomaly detection methods have shown promising results over shallow approaches, especially on networks with high-dimensional attributes and complex structures. However, existing approaches, which employ graph autoencoder as their backbone, do not fully exploit the rich information of the network, resulting in suboptimal performance. Furthermore, these methods do not directly target anomaly detection in their learning objective and fail to scale to large networks due to the full graph training mechanism. To overcome these limitations, in this paper, we present a novel contrastive self-supervised learning framework for anomaly detection on attributed networks. Our framework fully exploits the local information from network data by sampling a novel type of contrastive instance pair, which can capture the relationship between each node and its neighboring substructure in an unsupervised way. Meanwhile, a well-designed graph neural network-based contrastive learning model is proposed to learn informative embedding from high-dimensional attributes and local structure and measure the agreement of each instance pairs with its outputted scores. The multi-round predicted scores by the contrastive learning model are further used to evaluate the abnormality of each node with statistical estimation. In this way, the learning model is trained by a specific anomaly detection-aware target. Furthermore, since the input of the graph neural network module is batches of instance pairs instead of the full network, our framework can adapt to large networks flexibly. Experimental results show that our proposed framework outperforms the state-of-the-art baseline methods on all seven benchmark datasets.

cs.LG↗

arXiv2021

Schema-Aware Deep Graph Convolutional Networks for Heterogeneous Graphs

Graph convolutional network (GCN) based approaches have achieved significant progress for solving complex, graph-structured problems. GCNs incorporate the graph structure information and the node (or edge) features through message passing and computes 'deep' node representations. Despite significant progress in the field, designing GCN architectures for heterogeneous graphs still remains an open challenge. Due to the schema of a heterogeneous graph, useful information may reside multiple hops away. A key question is how to perform message passing to incorporate information of neighbors multiple hops away while avoiding the well-known over-smoothing problem in GCNs. To address this question, we propose our GCN framework 'Deep Heterogeneous Graph Convolutional Network (DHGCN)', which takes advantage of the schema of a heterogeneous graph and uses a hierarchical approach to effectively utilize information many hops away. It first computes representations of the target nodes based on their 'schema-derived ego-network' (SEN). It then links the nodes of the same type with various pre-defined metapaths and performs message passing along these links to compute final node representations. Our design choices naturally capture the way a heterogeneous graph is generated from the schema. The experimental results on real and synthetic datasets corroborate the design choice and illustrate the performance gains relative to competing alternatives.

cs.LG↗

arXiv2021

PanRep: Graph neural networks for extracting universal node embeddings in 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.

cs.LG↗

arXiv2021

IACN: Influence-aware and Attention-based Co-evolutionary Network for Recommendation

Recommending relevant items to users is a crucial task on online communities such as Reddit and Twitter. For recommendation system, representation learning presents a powerful technique that learns embeddings to represent user behaviors and capture item properties. However, learning embeddings on online communities is a challenging task because the user interest keep evolving. This evolution can be captured from 1) interaction between user and item, 2) influence from other users in the community. The existing dynamic embedding models only consider either of the factors to update user embeddings. However, at a given time, user interest evolves due to a combination of the two factors. To this end, we propose Influence-aware and Attention-based Co-evolutionary Network (IACN). Essentially, IACN consists of two key components: interaction modeling and influence modeling layer. The interaction modeling layer is responsible for updating the embedding of a user and an item when the user interacts with the item. The influence modeling layer captures the temporal excitation caused by interactions of other users. To integrate the signals obtained from the two layers, we design a novel fusion layer that effectively combines interaction-based and influence-based embeddings to predict final user embedding. Our model outperforms the existing state-of-the-art models from various domains.

cs.IR↗

arXiv2021

Universal Representation for Code

Learning from source code usually requires a large amount of labeled data. Despite the possible scarcity of labeled data, the trained model is highly task-specific and lacks transferability to different tasks. In this work, we present effective pre-training strategies on top of a novel graph-based code representation, to produce universal representations for code. Specifically, our graph-based representation captures important semantics between code elements (e.g., control flow and data flow). We pre-train graph neural networks on the representation to extract universal code properties. The pre-trained model then enables the possibility of fine-tuning to support various downstream applications. We evaluate our model on two real-world datasets -- spanning over 30M Java methods and 770K Python methods. Through visualization, we reveal discriminative properties in our universal code representation. By comparing multiple benchmarks, we demonstrate that the proposed framework achieves state-of-the-art results on method name prediction and code graph link prediction.

cs.LG↗

arXiv2021

Learning over Families of Sets -- Hypergraph Representation Learning for Higher Order Tasks

Graph representation learning has made major strides over the past decade. However, in many relational domains, the input data are not suited for simple graph representations as the relationships between entities go beyond pairwise interactions. In such cases, the relationships in the data are better represented as hyperedges (set of entities) of a non-uniform hypergraph. While there have been works on principled methods for learning representations of nodes of a hypergraph, these approaches are limited in their applicability to tasks on non-uniform hypergraphs (hyperedges with different cardinalities). In this work, we exploit the incidence structure to develop a hypergraph neural network to learn provably expressive representations of variable sized hyperedges which preserve local-isomorphism in the line graph of the hypergraph, while also being invariant to permutations of its constituent vertices. Specifically, for a given vertex set, we propose frameworks for (1) hyperedge classification and (2) variable sized expansion of partially observed hyperedges which captures the higher order interactions among vertices and hyperedges. We evaluate performance on multiple real-world hypergraph datasets and demonstrate consistent, significant improvement in accuracy, over state-of-the-art models.

cs.LG↗

arXiv2021

Learning Student Interest Trajectory for MOOCThread Recommendation

In recent years, Massive Open Online Courses (MOOCs) have witnessed immense growth in popularity. Now, due to the recent Covid19 pandemic situation, it is important to push the limits of online education. Discussion forums are primary means of interaction among learners and instructors. However, with growing class size, students face the challenge of finding useful and informative discussion forums. This problem can be solved by matching the interest of students with thread contents. The fundamental challenge is that the student interests drift as they progress through the course, and forum contents evolve as students or instructors update them. In our paper, we propose to predict future interest trajectories of students. Our model consists of two key operations: 1) Update operation and 2) Projection operation. Update operation models the inter-dependency between the evolution of student and thread using coupled Recurrent Neural Networks when the student posts on the thread. The projection operation learns to estimate future embedding of students and threads. For students, the projection operation learns the drift in their interests caused by the change in the course topic they study. The projection operation for threads exploits how different posts induce varying interest levels in a student according to the thread structure. Extensive experimentation on three real-world MOOC datasets shows that our model significantly outperforms other baselines for thread recommendation.

cs.IR↗

arXiv2021

An Empirical Comparison of Deep Learning Models for Knowledge Tracing on Large-Scale Dataset

Knowledge tracing (KT) is the problem of modeling each student's mastery of knowledge concepts (KCs) as (s)he engages with a sequence of learning activities. It is an active research area to help provide learners with personalized feedback and materials. Various deep learning techniques have been proposed for solving KT. Recent release of large-scale student performance dataset \cite{choi2019ednet} motivates the analysis of performance of deep learning approaches that have been proposed to solve KT. Our analysis can help understand which method to adopt when large dataset related to student performance is available. We also show that incorporating contextual information such as relation between exercises and student forget behavior further improves the performance of deep learning models.

cs.AI↗

arXiv2020

Distant-Supervised Slot-Filling for E-Commerce Queries

Slot-filling refers to the task of annotating individual terms in a query with the corresponding intended product characteristics (product type, brand, gender, size, color, etc.). These characteristics can then be used by a search engine to return results that better match the query's product intent. Traditional methods for slot-filling require the availability of training data with ground truth slot-annotation information. However, generating such labeled data, especially in e-commerce is expensive and time-consuming because the number of slots increases as new products are added. In this paper, we present distant-supervised probabilistic generative models, that require no manual annotation. The proposed approaches leverage the readily available historical query logs and the purchases that these queries led to, and also exploit co-occurrence information among the slots in order to identify intended product characteristics. We evaluate our approaches by considering how they affect retrieval performance, as well as how well they classify the slots. In terms of retrieval, our approaches achieve better ranking performance (up to 156%) over Okapi BM25. Moreover, our approach that leverages co-occurrence information leads to better performance than the one that does not on both the retrieval and slot classification tasks.

cs.IR↗

arXiv2020

FERN: Fair Team Formation for Mutually Beneficial Collaborative Learning

Automated Team Formation is becoming increasingly important for a plethora of applications in open source community projects, remote working platforms, as well as online educational systems. The latter case, in particular, poses significant challenges that are specific to the educational domain. Indeed, teaming students aims to accomplish far more than the successful completion of a specific task. It needs to ensure that all members in the team benefit from the collaborative work, while also ensuring that the participants are not discriminated with respect to their protected attributes, such as race and gender. Towards achieving these goals, this work introduces FERN, a fair team formation approach that promotes mutually beneficial peer learning, dictated by protected group fairness as equality of opportunity in collaborative learning. We formulate the problem as a multi-objective discrete optimization problem. We show this problem to be NP-hard and propose a heuristic hill-climbing algorithm. Extensive experiments on both synthetic and real-world datasets against well-known team formation techniques show the effectiveness of the proposed method.

cs.CY↗

arXiv2020

Boosting Item-based Collaborative Filtering via Nearly Uncoupled Random Walks

Item-based models are among the most popular collaborative filtering approaches for building recommender systems. Random walks can provide a powerful tool for harvesting the rich network of interactions captured within these models. They can exploit indirect relations between the items, mitigate the effects of sparsity, ensure wider itemspace coverage, as well as increase the diversity of recommendation lists. Their potential, however, can be hindered by the tendency of the walks to rapidly concentrate towards the central nodes of the graph, thereby significantly restricting the range of K-step distributions that can be exploited for personalized recommendations. In this work we introduce RecWalk; a novel random walk-based method that leverages the spectral properties of nearly uncoupled Markov chains to provably lift this limitation and prolong the influence of users' past preferences on the successive steps of the walk---allowing the walker to explore the underlying network more fruitfully. A comprehensive set of experiments on real-world datasets verify the theoretically predicted properties of the proposed approach and indicate that they are directly linked to significant improvements in top-n recommendation accuracy. They also highlight RecWalk's potential in providing a framework for boosting the performance of item-based models. RecWalk achieves state-of-the-art top-n recommendation quality outperforming several competing approaches, including recently proposed methods that rely on deep neural networks.

cs.IR↗

arXiv2020

Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular graphs in which atoms are modeled as nodes. They characterize each atom's chemical environment by modeling its pairwise interactions with other atoms in the molecule. Although these methods achieve a great success, limited amount of works explicitly take many-body interactions, i.e., interactions between three and more atoms, into consideration. In this paper, we introduce a novel graph representation of molecules, heterogeneous molecular graph (HMG) in which nodes and edges are of various types, to model many-body interactions. HMGs have the potential to carry complex geometric information. To leverage the rich information stored in HMGs for chemical prediction problems, we build heterogeneous molecular graph neural networks (HMGNN) on the basis of a neural message passing scheme. HMGNN incorporates global molecule representations and an attention mechanism into the prediction process. The predictions of HMGNN are invariant to translation and rotation of atom coordinates, and permutation of atom indices. Our model achieves state-of-the-art performance in 9 out of 12 tasks on the QM9 dataset.

cs.LG↗

arXiv2020

Graph InfoClust: Leveraging cluster-level node information for unsupervised graph representation learning

Unsupervised (or self-supervised) graph representation learning is essential to facilitate various graph data mining tasks when external supervision is unavailable. The challenge is to encode the information about the graph structure and the attributes associated with the nodes and edges into a low dimensional space. Most existing unsupervised methods promote similar representations across nodes that are topologically close. Recently, it was shown that leveraging additional graph-level information, e.g., information that is shared among all nodes, encourages the representations to be mindful of the global properties of the graph, which greatly improves their quality. However, in most graphs, there is significantly more structure that can be captured, e.g., nodes tend to belong to (multiple) clusters that represent structurally similar nodes. Motivated by this observation, we propose a graph representation learning method called Graph InfoClust (GIC), that seeks to additionally capture cluster-level information content. These clusters are computed by a differentiable K-means method and are jointly optimized by maximizing the mutual information between nodes of the same clusters. This optimization leads the node representations to capture richer information and nodal interactions, which improves their quality. Experiments show that GIC outperforms state-of-art methods in various downstream tasks (node classification, link prediction, and node clustering) with a 0.9% to 6.1% gain over the best competing approach, on average.

cs.LG↗

arXiv2020

Deep Graph Library: A Graph-Centric, Highly-Performant Package for Graph Neural Networks

Advancing research in the emerging field of deep graph learning requires new tools to support tensor computation over graphs. In this paper, we present the design principles and implementation of Deep Graph Library (DGL). DGL distills the computational patterns of GNNs into a few generalized sparse tensor operations suitable for extensive parallelization. By advocating graph as the central programming abstraction, DGL can perform optimizations transparently. By cautiously adopting a framework-neutral design, DGL allows users to easily port and leverage the existing components across multiple deep learning frameworks. Our evaluation shows that DGL significantly outperforms other popular GNN-oriented frameworks in both speed and memory consumption over a variety of benchmarks and has little overhead for small scale workloads.

cs.LG↗

arXiv2020

COVID-19 Knowledge Graph: Accelerating Information Retrieval and Discovery for Scientific Literature

The coronavirus disease (COVID-19) has claimed the lives of over 350,000 people and infected more than 6 million people worldwide. Several search engines have surfaced to provide researchers with additional tools to find and retrieve information from the rapidly growing corpora on COVID-19. These engines lack extraction and visualization tools necessary to retrieve and interpret complex relations inherent to scientific literature. Moreover, because these engines mainly rely upon semantic information, their ability to capture complex global relationships across documents is limited, which reduces the quality of similarity-based article recommendations for users. In this work, we present the COVID-19 Knowledge Graph (CKG), a heterogeneous graph for extracting and visualizing complex relationships between COVID-19 scientific articles. The CKG combines semantic information with document topological information for the application of similar document retrieval. The CKG is constructed using the latent schema of the data, and then enriched with biomedical entity information extracted from the unstructured text of articles using scalable AWS technologies to form relations in the graph. Finally, we propose a document similarity engine that leverages low-dimensional graph embeddings from the CKG with semantic embeddings for similar article retrieval. Analysis demonstrates the quality of relationships in the CKG and shows that it can be used to uncover meaningful information in COVID-19 scientific articles. The CKG helps power www.cord19.aws and is publicly available.

cs.IR↗

arXiv2020

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)

cs.LG↗

arXiv2020

Repurpose Open Data to Discover Therapeutics for COVID-19 using Deep Learning

There have been more than 850,000 confirmed cases and over 48,000 deaths from the human coronavirus disease 2019 (COVID-19) pandemic, caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2), in the United States alone. However, there are currently no proven effective medications against COVID-19. Drug repurposing offers a promising way for the development of prevention and treatment strategies for COVID-19. This study reports an integrative, network-based deep learning methodology to identify repurposable drugs for COVID-19 (termed CoV-KGE). Specifically, we built a comprehensive knowledge graph that includes 15 million edges across 39 types of relationships connecting drugs, diseases, genes, pathways, and expressions, from a large scientific corpus of 24 million PubMed publications. Using Amazon AWS computing resources, we identified 41 repurposable drugs (including indomethacin, toremifene and niclosamide) whose therapeutic association with COVID-19 were validated by transcriptomic and proteomic data in SARS-CoV-2 infected human cells and data from ongoing clinical trials. While this study, by no means recommends specific drugs, it demonstrates a powerful deep learning methodology to prioritize existing drugs for further investigation, which holds the potential of accelerating therapeutic development for COVID-19.

q-bio.QM↗