CARL-G: Clustering-Accelerated Representation Learning on Graphs

Self-supervised learning on graphs has made large strides in achieving great performance in various downstream tasks. However, many state-of-the-art methods suffer from a number of impediments, which prevent them from realizing their full potential. For instance, contrastive methods typically require negative sampling, which is often computationally costly. While non-contrastive methods avoid this expensive step, most existing methods either rely on overly complex architectures or dataset-specific augmentations. In this paper, we ask: Can we borrow from classical unsupervised machine learning literature in order to overcome those obstacles? Guided by our key insight that the goal of distance-based clustering closely resembles that of contrastive learning: both attempt to pull representations of similar items together and dissimilar items apart. As a result, we propose CARL-G - a novel clustering-based framework for graph representation learning that uses a loss inspired by Cluster Validation Indices (CVIs), i.e., internal measures of cluster quality (no ground truth required). CARL-G is adaptable to different clustering methods and CVIs, and we show that with the right choice of clustering method and CVI, CARL-G outperforms node classification baselines on 4/5 datasets with up to a 79x training speedup compared to the best-performing baseline. CARL-G also performs at par or better than baselines in node clustering and similarity search tasks, training up to 1,500x faster than the best-performing baseline. Finally, we also provide theoretical foundations for the use of CVI-inspired losses in graph representation learning.

Demystifying Structural Disparity in Graph Neural Networks: Can One Size Fit All?

Recent studies on Graph Neural Networks(GNNs) provide both empirical and theoretical evidence supporting their effectiveness in capturing structural patterns on both homophilic and certain heterophilic graphs. Notably, most real-world homophilic and heterophilic graphs are comprised of a mixture of nodes in both homophilic and heterophilic structural patterns, exhibiting a structural disparity. However, the analysis of GNN performance with respect to nodes exhibiting different structural patterns, e.g., homophilic nodes in heterophilic graphs, remains rather limited. In the present study, we provide evidence that Graph Neural Networks(GNNs) on node classification typically perform admirably on homophilic nodes within homophilic graphs and heterophilic nodes within heterophilic graphs while struggling on the opposite node set, exhibiting a performance disparity. We theoretically and empirically identify effects of GNNs on testing nodes exhibiting distinct structural patterns. We then propose a rigorous, non-i.i.d PAC-Bayesian generalization bound for GNNs, revealing reasons for the performance disparity, namely the aggregated feature distance and homophily ratio difference between training and testing nodes. Furthermore, we demonstrate the practical implications of our new findings via (1) elucidating the effectiveness of deeper GNNs; and (2) revealing an over-looked distribution shift factor on graph out-of-distribution problem and proposing a new scenario accordingly.

Semi-Supervised Graph Imbalanced Regression

Data imbalance is easily found in annotated data when the observations of certain continuous label values are difficult to collect for regression tasks. When they come to molecule and polymer property predictions, the annotated graph datasets are often small because labeling them requires expensive equipment and effort. To address the lack of examples of rare label values in graph regression tasks, we propose a semi-supervised framework to progressively balance training data and reduce model bias via self-training. The training data balance is achieved by (1) pseudo-labeling more graphs for under-represented labels with a novel regression confidence measurement and (2) augmenting graph examples in latent space for remaining rare labels after data balancing with pseudo-labels. The former is to identify quality examples from unlabeled data whose labels are confidently predicted and sample a subset of them with a reverse distribution from the imbalanced annotated data. The latter collaborates with the former to target a perfect balance using a novel label-anchored mixup algorithm. We perform experiments in seven regression tasks on graph datasets. Results demonstrate that the proposed framework significantly reduces the error of predicted graph properties, especially in under-represented label areas.

Efficient Deep Learning of Robust, Adaptive Policies using Tube MPC-Guided Data Augmentation

The deployment of agile autonomous systems in challenging, unstructured environments requires adaptation capabilities and robustness to uncertainties. Existing robust and adaptive controllers, such as the ones based on MPC, can achieve impressive performance at the cost of heavy online onboard computations. Strategies that efficiently learn robust and onboard-deployable policies from MPC have emerged, but they still lack fundamental adaptation capabilities. In this work, we extend an existing efficient IL algorithm for robust policy learning from MPC with the ability to learn policies that adapt to challenging model/environment uncertainties. The key idea of our approach consists in modifying the IL procedure by conditioning the policy on a learned lower-dimensional model/environment representation that can be efficiently estimated online. We tailor our approach to the task of learning an adaptive position and attitude control policy to track trajectories under challenging disturbances on a multirotor. Our evaluation is performed in a high-fidelity simulation environment and shows that a high-quality adaptive policy can be obtained in about $1.3$ hours. We additionally empirically demonstrate rapid adaptation to in- and out-of-training-distribution uncertainties, achieving a $6.1$ cm average position error under a wind disturbance that corresponds to about $50\%$ of the weight of the robot and that is $36\%$ larger than the maximum wind seen during training.

Data-Centric Learning from Unlabeled Graphs with Diffusion Model

Graph property prediction tasks are important and numerous. While each task offers a small size of labeled examples, unlabeled graphs have been collected from various sources and at a large scale. A conventional approach is training a model with the unlabeled graphs on self-supervised tasks and then fine-tuning the model on the prediction tasks. However, the self-supervised task knowledge could not be aligned or sometimes conflicted with what the predictions needed. In this paper, we propose to extract the knowledge underlying the large set of unlabeled graphs as a specific set of useful data points to augment each property prediction model. We use a diffusion model to fully utilize the unlabeled graphs and design two new objectives to guide the model's denoising process with each task's labeled data to generate task-specific graph examples and their labels. Experiments demonstrate that our data-centric approach performs significantly better than fourteen existing various methods on fifteen tasks. The performance improvement brought by unlabeled data is visible as the generated labeled examples unlike self-supervised learning.

Link Prediction with Non-Contrastive Learning

A recent focal area in the space of graph neural networks (GNNs) is graph self-supervised learning (SSL), which aims to derive useful node representations without labeled data. Notably, many state-of-the-art graph SSL methods are contrastive methods, which use a combination of positive and negative samples to learn node representations. Owing to challenges in negative sampling (slowness and model sensitivity), recent literature introduced non-contrastive methods, which instead only use positive samples. Though such methods have shown promising performance in node-level tasks, their suitability for link prediction tasks, which are concerned with predicting link existence between pairs of nodes (and have broad applicability to recommendation systems contexts) is yet unexplored. In this work, we extensively evaluate the performance of existing non-contrastive methods for link prediction in both transductive and inductive settings. While most existing non-contrastive methods perform poorly overall, we find that, surprisingly, BGRL generally performs well in transductive settings. However, it performs poorly in the more realistic inductive settings where the model has to generalize to links to/from unseen nodes. We find that non-contrastive models tend to overfit to the training graph and use this analysis to propose T-BGRL, a novel non-contrastive framework that incorporates cheap corruptions to improve the generalization ability of the model. This simple modification strongly improves inductive performance in 5/6 of our datasets, with up to a 120% improvement in Hits@50--all with comparable speed to other non-contrastive baselines and up to 14x faster than the best-performing contrastive baseline. Our work imparts interesting findings about non-contrastive learning for link prediction and paves the way for future researchers to further expand upon this area.

Linkless Link Prediction via Relational Distillation

Graph Neural Networks (GNNs) have been widely used on graph data and have shown exceptional performance in the task of link prediction. Despite their effectiveness, GNNs often suffer from high latency due to non-trivial neighborhood data dependency in practical deployments. To address this issue, researchers have proposed methods based on knowledge distillation (KD) to transfer the knowledge from teacher GNNs to student MLPs, which are known to be efficient even with industrial scale data, and have shown promising results on node classification. Nonetheless, using KD to accelerate link prediction is still unexplored. In this work, we start with exploring two direct analogs of traditional KD for link prediction, i.e., predicted logit-based matching and node representation-based matching. Upon observing direct KD analogs do not perform well for link prediction, we propose a relational KD framework, Linkless Link Prediction (LLP). Unlike simple KD methods that match independent link logits or node representations, LLP distills relational knowledge that is centered around each (anchor) node to the student MLP. Specifically, we propose two matching strategies that complement each other: rank-based matching and distribution-based matching. Extensive experiments demonstrate that LLP boosts the link prediction performance of MLPs with significant margins, and even outperforms the teacher GNNs on 6 out of 9 benchmarks. LLP also achieves a 776.37x speedup in link prediction inference compared to GNNs on the large scale OGB-Citation2 dataset.

Grape: Knowledge Graph Enhanced Passage Reader for Open-domain Question Answering

A common thread of open-domain question answering (QA) models employs a retriever-reader pipeline that first retrieves a handful of relevant passages from Wikipedia and then peruses the passages to produce an answer. However, even state-of-the-art readers fail to capture the complex relationships between entities appearing in questions and retrieved passages, leading to answers that contradict the facts. In light of this, we propose a novel knowledge Graph enhanced passage reader, namely Grape, to improve the reader performance for open-domain QA. Specifically, for each pair of question and retrieved passage, we first construct a localized bipartite graph, attributed to entity embeddings extracted from the intermediate layer of the reader model. Then, a graph neural network learns relational knowledge while fusing graph and contextual representations into the hidden states of the reader model. Experiments on three open-domain QA benchmarks show Grape can improve the state-of-the-art performance by up to 2.2 exact match score with a negligible overhead increase, with the same retriever and retrieved passages. Our code is publicly available at https://github.com/jumxglhf/GRAPE.

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.