Empowering Graph Representation Learning with Test-Time Graph Transformation

As powerful tools for representation learning on graphs, graph neural networks (GNNs) have facilitated various applications from drug discovery to recommender systems. Nevertheless, the effectiveness of GNNs is immensely challenged by issues related to data quality, such as distribution shift, abnormal features and adversarial attacks. Recent efforts have been made on tackling these issues from a modeling perspective which requires additional cost of changing model architectures or re-training model parameters. In this work, we provide a data-centric view to tackle these issues and propose a graph transformation framework named GTrans which adapts and refines graph data at test time to achieve better performance. We provide theoretical analysis on the design of the framework and discuss why adapting graph data works better than adapting the model. Extensive experiments have demonstrated the effectiveness of GTrans on three distinct scenarios for eight benchmark datasets where suboptimal data is presented. Remarkably, GTrans performs the best in most cases with improvements up to 2.8%, 8.2% and 3.8% over the best baselines on three experimental settings.

Learning Representations for Hyper-Relational Knowledge Graphs

Knowledge graphs (KGs) have gained prominence for their ability to learn representations for uni-relational facts. Recently, research has focused on modeling hyper-relational facts, which move beyond the restriction of uni-relational facts and allow us to represent more complex and real-world information. However, existing approaches for learning representations on hyper-relational KGs majorly focus on enhancing the communication from qualifiers to base triples while overlooking the flow of information from base triple to qualifiers. This can lead to suboptimal qualifier representations, especially when a large amount of qualifiers are presented. It motivates us to design a framework that utilizes multiple aggregators to learn representations for hyper-relational facts: one from the perspective of the base triple and the other one from the perspective of the qualifiers. Experiments demonstrate the effectiveness of our framework for hyper-relational knowledge graph completion across multiple datasets. Furthermore, we conduct an ablation study that validates the importance of the various components in our framework. The code to reproduce our results can be found at \url{https://github.com/HarryShomer/QUAD}.

Condensing Graphs via One-Step Gradient Matching

As training deep learning models on large dataset takes a lot of time and resources, it is desired to construct a small synthetic dataset with which we can train deep learning models sufficiently. There are recent works that have explored solutions on condensing image datasets through complex bi-level optimization. For instance, dataset condensation (DC) matches network gradients w.r.t. large-real data and small-synthetic data, where the network weights are optimized for multiple steps at each outer iteration. However, existing approaches have their inherent limitations: (1) they are not directly applicable to graphs where the data is discrete; and (2) the condensation process is computationally expensive due to the involved nested optimization. To bridge the gap, we investigate efficient dataset condensation tailored for graph datasets where we model the discrete graph structure as a probabilistic model. We further propose a one-step gradient matching scheme, which performs gradient matching for only one single step without training the network weights. Our theoretical analysis shows this strategy can generate synthetic graphs that lead to lower classification loss on real graphs. Extensive experiments on various graph datasets demonstrate the effectiveness and efficiency of the proposed method. In particular, we are able to reduce the dataset size by 90% while approximating up to 98% of the original performance and our method is significantly faster than multi-step gradient matching (e.g. 15x in CIFAR10 for synthesizing 500 graphs).

Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective

Recent years have witnessed remarkable success achieved by graph neural networks (GNNs) in many real-world applications such as recommendation and drug discovery. Despite the success, oversmoothing has been identified as one of the key issues which limit the performance of deep GNNs. It indicates that the learned node representations are highly indistinguishable due to the stacked aggregators. In this paper, we propose a new perspective to look at the performance degradation of deep GNNs, i.e., feature overcorrelation. Through empirical and theoretical study on this matter, we demonstrate the existence of feature overcorrelation in deeper GNNs and reveal potential reasons leading to this issue. To reduce the feature correlation, we propose a general framework DeCorr which can encourage GNNs to encode less redundant information. Extensive experiments have demonstrated that DeCorr can help enable deeper GNNs and is complementary to existing techniques tackling the oversmoothing issue.

Identifying Critical LMS Features for Predicting At-risk Students

Learning management systems (LMSs) have become essential in higher education and play an important role in helping educational institutions to promote student success. Traditionally, LMSs have been used by postsecondary institutions in administration, reporting, and delivery of educational content. In this paper, we present an additional use of LMS by using its data logs to perform data-analytics and identify academically at-risk students. The data-driven insights would allow educational institutions and educators to develop and implement pedagogical interventions targeting academically at-risk students. We used anonymized data logs created by Brightspace LMS during fall 2019, spring 2020, and fall 2020 semesters at our college. Supervised machine learning algorithms were used to predict the final course performance of students, and several algorithms were found to perform well with accuracy above 90%. SHAP value method was used to assess the relative importance of features used in the predictive models. Unsupervised learning was also used to group students into different clusters based on the similarities in their interaction/involvement with LMS. In both of supervised and unsupervised learning, we identified two most-important features (Number_Of_Assignment_Submissions and Content_Completed). More importantly, our study lays a foundation and provides a framework for developing a real-time data analytics metric that may be incorporated into a LMS.

Graph Neural Networks for Multimodal Single-Cell Data Integration

Recent advances in multimodal single-cell technologies have enabled simultaneous acquisitions of multiple omics data from the same cell, providing deeper insights into cellular states and dynamics. However, it is challenging to learn the joint representations from the multimodal data, model the relationship between modalities, and, more importantly, incorporate the vast amount of single-modality datasets into the downstream analyses. To address these challenges and correspondingly facilitate multimodal single-cell data analyses, three key tasks have been introduced: $\textit{modality prediction}$, $\textit{modality matching}$ and $\textit{joint embedding}$. In this work, we present a general Graph Neural Network framework $\textit{scMoGNN}$ to tackle these three tasks and show that $\textit{scMoGNN}$ demonstrates superior results in all three tasks compared with the state-of-the-art and conventional approaches. Our method is an official winner in the overall ranking of $\textit{modality prediction}$ from $\href{https://openproblems.bio/neurips_2021/}{\textit{NeurIPS 2021 Competition}}$.

Graph Condensation for Graph Neural Networks

Given the prevalence of large-scale graphs in real-world applications, the storage and time for training neural models have raised increasing concerns. To alleviate the concerns, we propose and study the problem of graph condensation for graph neural networks (GNNs). Specifically, we aim to condense the large, original graph into a small, synthetic and highly-informative graph, such that GNNs trained on the small graph and large graph have comparable performance. We approach the condensation problem by imitating the GNN training trajectory on the original graph through the optimization of a gradient matching loss and design a strategy to condense node futures and structural information simultaneously. Extensive experiments have demonstrated the effectiveness of the proposed framework in condensing different graph datasets into informative smaller graphs. In particular, we are able to approximate the original test accuracy by 95.3% on Reddit, 99.8% on Flickr and 99.0% on Citeseer, while reducing their graph size by more than 99.9%, and the condensed graphs can be used to train various GNN architectures.

From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness

Message Passing Neural Networks (MPNNs) are a common type of Graph Neural Network (GNN), in which each node's representation is computed recursively by aggregating representations (messages) from its immediate neighbors akin to a star-shaped pattern. MPNNs are appealing for being efficient and scalable, how-ever their expressiveness is upper-bounded by the 1st-order Weisfeiler-Lehman isomorphism test (1-WL). In response, prior works propose highly expressive models at the cost of scalability and sometimes generalization performance. Our work stands between these two regimes: we introduce a general framework to uplift any MPNN to be more expressive, with limited scalability overhead and greatly improved practical performance. We achieve this by extending local aggregation in MPNNs from star patterns to general subgraph patterns (e.g.,k-egonets):in our framework, each node representation is computed as the encoding of a surrounding induced subgraph rather than encoding of immediate neighbors only (i.e. a star). We choose the subgraph encoder to be a GNN (mainly MPNNs, considering scalability) to design a general framework that serves as a wrapper to up-lift any GNN. We call our proposed method GNN-AK(GNN As Kernel), as the framework resembles a convolutional neural network by replacing the kernel with GNNs. Theoretically, we show that our framework is strictly more powerful than 1&2-WL, and is not less powerful than 3-WL. We also design subgraph sampling strategies which greatly reduce memory footprint and improve speed while maintaining performance. Our method sets new state-of-the-art performance by large margins for several well-known graph ML tasks; specifically, 0.08 MAE on ZINC,74.79% and 86.887% accuracy on CIFAR10 and PATTERN respectively.

Graph Trend Networks for Recommendations

Recommender systems aim to provide personalized services to users and are playing an increasingly important role in our daily lives. The key of recommender systems is to predict how likely users will interact with items based on their historical online behaviors, e.g., clicks, add-to-cart, purchases, etc. To exploit these user-item interactions, there are increasing efforts on considering the user-item interactions as a user-item bipartite graph and then performing information propagation in the graph via Graph Neural Networks (GNNs). Given the power of GNNs in graph representation learning, these GNN-based recommendation methods have remarkably boosted the recommendation performance. Despite their success, most existing GNN-based recommender systems overlook the existence of interactions caused by unreliable behaviors (e.g., random/bait clicks) and uniformly treat all the interactions, which can lead to sub-optimal and unstable performance. In this paper, we investigate the drawbacks (e.g., non-adaptive propagation and non-robustness) of existing GNN-based recommendation methods. To address these drawbacks, we propose the Graph Trend Networks for recommendations (GTN) with principled designs that can capture the adaptive reliability of the interactions. Comprehensive experiments and ablation studies are presented to verify and understand the effectiveness of the proposed framework. Our implementation and datasets can be released after publication.

Localized Graph Collaborative Filtering

User-item interactions in recommendations can be naturally de-noted as a user-item bipartite graph. Given the success of graph neural networks (GNNs) in graph representation learning, GNN-based C methods have been proposed to advance recommender systems. These methods often make recommendations based on the learned user and item embeddings. However, we found that they do not perform well wit sparse user-item graphs which are quite common in real-world recommendations. Therefore, in this work, we introduce a novel perspective to build GNN-based CF methods for recommendations which leads to the proposed framework Localized Graph Collaborative Filtering (LGCF). One key advantage of LGCF is that it does not need to learn embeddings for each user and item, which is challenging in sparse scenarios. Alternatively, LGCF aims at encoding useful CF information into a localized graph and making recommendations based on such graph. Extensive experiments on various datasets validate the effectiveness of LGCF especially in sparse scenarios. Furthermore, empirical results demonstrate that LGCF provides complementary information to the embedding-based CF model which can be utilized to boost recommendation performance.