TernaryGNNs: A High-Throughput, Area-Efficient Ternary Weight GNNs Inference Framework on CPU-FPGA Heterogeneous Platform

Sex classification is a major benchmark of previous work in learning on the structural connectome, a naturally occurring brain graph that has proven useful for studying cognitive function and impairment. While graph neural networks (GNNs), specifically graph convolutional networks (GCNs), have gained popularity lately for their effectiveness in learning on graph data, achieving strong performance in adult sex classification tasks, their application to pediatric populations remains unexplored. We seek to characterize the capacity for GNN models to learn connectomic patterns on pediatric data through an exploration of training techniques and architectural design choices. Two datasets comprising an adult BRIGHT dataset (N = 147 Hodgkin's lymphoma survivors and N = 162 age similar controls) and a pediatric Human Connectome Project in Development (HCP-D) dataset (N = 135 healthy subjects) were utilized. Two GNN models (GCN simple and GCN residual), a deep neural network (multi-layer perceptron), and two standard machine learning models (random forest and support vector machine) were trained. Architecture exploration experiments were conducted to evaluate the impact of network depth, pooling techniques, and skip connections on the ability of GNN models to capture connectomic patterns. Models were assessed across a range of metrics including accuracy, AUC score, and adversarial robustness. GNNs outperformed other models across both populations. Notably, adult GNN models achieved 85.1% accuracy in sex classification on unseen adult participants, consistent with prior studies. The extension of the adult models to the pediatric dataset and training on the smaller pediatric dataset were sub-optimal in their performance. Using adult data to augment pediatric models, the best GNN achieved comparable accuracy across unseen pediatric (83.0%) and adult (81.3%) participants. Adversarial sensitivity experiments showed that the simple GCN remained the most robust to perturbations, followed by the multi-layer perceptron and the residual GCN. These findings underscore the potential of GNNs in advancing our understanding of sex-specific neurological development and disorders and highlight the importance of data augmentation in overcoming challenges associated with small pediatric datasets. Further, they highlight relevant tradeoffs in the design landscape of connectomic GNNs. For example, while the simpler GNN model tested exhibits marginally worse accuracy and AUC scores in comparison to the more complex residual GNN, it demonstrates a higher degree of adversarial robustness.

Developing fast and accurate computational models to simulate intricate physical phenomena has been a persistent research challenge. Recent studies have demonstrated remarkable capabilities in predicting various physical outcomes through machine learning-assisted approaches. However, it remains challenging to generalize current methods, usually crafted for a specific problem, to other more complex or broader scenarios. To address this challenge, we developed graph neural network (GNN) models with enhanced generalizability derived from the distinct GNN architecture and neural operator techniques. As a proof of concept, we employ our GNN models to predict finite element (FE) simulation results for three-dimensional solid mechanics problems with varying boundary conditions. Results show that our GNN model achieves accurate and robust performance in predicting the stress and deformation profiles of structures compared with FE simulations. Furthermore, the neural operator embedded GNN approach enables learning and predicting various solid mechanics problems in a generalizable fashion, making it a promising approach for surrogate modeling.

Multiple frameworks and optimizations have been proposed for accelerating Graph Neural Network (GNN) workloads over the years, achieving sizable runtime performance improvements. However, we notice that existing systems usually explore optimizing either at the intra-operator level or at the inter-operator level, missing synergies that exist due to their compositions. Further, most existing works focus primarily on optimizing the forward computation of GNNs, often overlooking opportunities for training-specific optimizations. To exploit these missed optimization opportunities, we introduce GALA, a domain-specific language (DSL) and a compiler that allows composing optimizations at different levels. The GALA DSL exposes intra-operator transformations as scheduling commands, while we introduce novel inter-operator transformations as part of the compiler. The composition of these transformations is made possible through the introduction of two novel intermediate representations (IR) in the GALA compiler that tracks and composes transformations at both the intra- and inter-operator levels. Further, the IRs maintain a global view of the GNN program, including its training process. This allows us to introduce training-specific transformations to aggressively optimize GNN training. Our evaluations show that GALA achieves a geo-mean speedup of 2.55× for inference and 2.52× for training across multiple systems, graphs, and GNN models. We also show that GALA performs well across different graph sizes and GNN model configurations, as well as allows users to explore different methods of performing similar optimizations leading to different tradeoff spaces.

Past events have revealed that widespread blackouts are mostly a result of cascading failures in the power grid. Understanding the underlining mechanisms of cascading failures can help in developing strategies to minimize the risk of such events. Moreover, a real-time detection of precursors to cascading failures will help operators take measures to prevent their propagation. Currently, the well-established probabilistic and physics-based models of cascading failures offer low computational efficiency, hindering them to be used only as offline tools. In this work, we develop a data-driven methodology for online estimation of the risk of cascading failures. We utilize a physics-based cascading failure model to generate a cascading failure dataset considering different operating conditions and failure scenarios, thus obtaining a sample space covering a large set of power grid states that are labeled as safe or unsafe. We use the synthetic data to train deep learning architectures, namely Feed-forward Neural Networks (FNN) and Graph Neural Networks (GNN). With the development of GNNs, improved performance is achieved with graph-structured data, and GNNs can generalize to graphs of diverse sizes. A comparison between FNN and GNN is made and the GNNs inductive capability is demonstrated via test grids. Furthermore, we apply transfer learning to improve the performance of a pre-trained GNN model on power grids not seen in the training process. The GNN model shows accuracy and balanced accuracy above 96% on selected test datasets not used in the training. Conversely, the FNN shows accuracy above 85% and balanced accuracy above 81% on test datasets unseen during training. Overall, the GNN model is successful in determining, if one or several simultaneous outages result in a critical grid state, under specific grid operating conditions.

Graph neural networks (GNNs) have made rapid developments in the recent years. Due to their great ability in modeling graph-structured data, GNNs are vastly used in various applications, including high-stakes scenarios such as financial analysis, traffic predictions, and drug discovery. Despite their great potential in benefiting humans in the real world, recent study shows that GNNs can leak private information, are vulnerable to adversarial attacks, can inherit and magnify societal bias from training data and lack interpretability, which have risk of causing unintentional harm to the users and society. For example, existing works demonstrate that attackers can fool the GNNs to give the outcome they desire with unnoticeable perturbation on training graph. GNNs trained on social networks may embed the discrimination in their decision process, strengthening the undesirable societal bias. Consequently, trust-worthy GNNs in various aspects are emerging to prevent the harm from GNN models and increase the users’ trust in GNNs. In this paper, we give a comprehensive survey of GNNs in the computational aspects of privacy, robustness, fairness, and explainability. For each aspect, we give the taxonomy of the related methods and formulate the general frameworks for the multiple categories of trustworthy GNNs. We also discuss the future research directions of each aspect and connections between these aspects to help achieve trustworthiness.

Deep learning has led to major advances in fields like natural language processing, computer vision, and other Euclidean data domains. Yet, many important fields have data defined on irregular domains, requiring graphs to be explicitly modeled. One such application is drug discovery. Recently, research has found that using graph neural network (GNN) models, given enough data, can perform better than using human-engineered fingerprints or descriptors in predicting molecular properties of potential antibiotics.We explore these state-of-the-art AI models on predicting desirable molecular properties for drugs that can inhibit SARS-CoV-2. We build upon the GNN models with ideas from recent breakthroughs in geometric deep learning, inspired by the topologies of the molecules. In this poster paper, we present an overview of the drug discovery framework, drug-target interaction framework, and GNNs. Preliminary results on two COVID-19 related datasets are encouraging, achieving a ROC-AUC of 0.72 for FDA-approved chemical library screened against SARS-CoV-2 in vitro.

Most distribution system operators may not accurately record or completely maintain the phase connections for the numerous LV customers. Different consumer phase identification (CPI) approaches based on voltages, powers or other measurements are proposed in the literature. Due to the technical challenges in collecting voltage measurements, power measurement based approaches are preferable. Hence, this paper proposes a novel power based CPI methodology applying Graph Neural Networks (GNNs). The CPI methodology generates synthetic transformer power profiles assuming random combinations of phases for the measured load profiles, which are used altogether to train the GNN model. The GNN model is then tested using measured transformer and load power profiles. The performance of the methodology is evaluated in a test low voltage grid of 55 loads under various conditions of Photovoltaic penetration, Photovoltaics under maintenance, measurement errors, unmetered consumption, uncertain grid asset parameters and inaccurate phase connections. Further tests on a real low voltage grid with 111 loads prove the scalability of the methodology. The attained results show that the GNN model can achieve accuracy above 90% in most cases, outperforming various state-of-the-art methods. • The Graph Neural Network identifies the phase labels with accuracy higher than 90%. • Under noisy or unmetered demand, the Graph Neural Network achieves accuracy over 90%. • Under various Photovoltaic cases, the Graph Neural Network yields accuracy over 90%. • The Graph Neural Network yields accuracy of 92% in case of multi-phase connections. • The grid losses and uncertain assets’ parameters have minor impact on model accuracy.

Graph Neural Networks (GNNs) have become indispensable tools for learning from graph-structured data, catering to various applications such as social network analysis and fraud detection for financial services. At the heart of these networks are the edges, which are crucial in guiding GNN models' predictions. In many scenarios, these edges represent sensitive information, such as personal associations or financial dealings, which require privacy assurance. However, their contributions to GNN model predictions may, in turn, be exploited by the adversary to compromise their privacy. Motivated by these conflicting requirements, this paper investigates edge privacy in contexts where adversaries possess only black-box access to the target GNN model, restricted further by access controls, preventing direct insights into arbitrary node outputs. Moreover, we are the first to extensively examine situations where the target graph continuously evolves—a common trait of many real-world graphs. In this setting, we present a range of attacks that leverage the message-passing mechanism of GNNs. We evaluated the effectiveness of our attacks using nine real-world datasets, encompassing both static and dynamic graphs, across four different GNN architectures. The results demonstrate that our attack outperforms existing methods across various GNN architectures, consistently achieving an F1 score of at least 0.8 in static scenarios. Furthermore, our attack retains robustness in dynamic graph scenarios, maintaining F1 scores up to 0.8, unlike previous methods that only achieve F1 scores around 0.2.

Graph Neural Networks (GNNs) are the current state-of-the-art models in learning node representations for many predictive tasks on graphs. Typically, GNNs reuses the same set of model parameters across all nodes in the graph to improve the training efficiency and exploit the translationally-invariant properties in many datasets. However, the parameter sharing scheme prevents GNNs from distinguishing two nodes that are isomorphic and that the translation invariance property may not exhibit in real-world graphs. In this paper, we present Graph Representation Learning with Adaptive Mixtures (GRAM), a novel approach for learning node representations in a graph by introducing multiple independent GNN models and a trainable mixture distribution for each node. GRAM is a general framework that can be readily embedded into existing models for enhancing representation learning. It allows for adaptive node clustering with mixtures and joint optimization of all GNN models simultaneously. To achieve this, we develop an Expectation-Maximization algorithm with stochastic gradient descent in a scalable manner. Specifically, in the E-Step, we approximate the posterior probability distribution of the latent cluster membership based on the k-th independent GNN models in the last iteration. In the M-step, we update all GNN models and the mixture parameters based on the refined latent cluster membership for downstream tasks, e.g., node classification. To fully exploit the graph structural information, we further implement a regularization term on unlabeled nodes, which encourages adjacent nodes to have the same mixture distribution. By jointly optimizing the model in an end-to-end manner, GRAM learns to capture different abstract patterns on graphs for different node clusters, which yields discriminative representation for each node. We evaluate GRAM on five benchmark datasets with extensive experiments. GRAM is demonstrated to consistently boost state-of-the-art GNN variants in node classification tasks.

Traditional Graph Neural Network (GNN) learning patterns can only achieve optimal performance under the assumption of independent and identically distributed data. However, in real-world scenarios, numerous unpredictable factors give rise to the Out-of-Distribution (OOD) problem. Moreover, this distribution discrepancy may lead to unreliable predictions by GNNs models within unknown OOD domains. Therefore, this paper proposes a machine learning method to enhance the stability of GNN cross-site classification from the perspective of stable learning. The aim is to extract genuine causal features while eliminating spurious causal features. By introducing a feature sample weighting decorrelation technique in the random Fourier transform space and combining it with a baseline GNN model, a Stable-GNN model and a constrained sampling weight gradient update algorithm are designed. Its theoretical proof indicates that this algorithm can ensure the decrease in the loss, thus remedying the shortcomings of the original algorithm in weight updating. While guaranteeing predictive performance on the training distribution data, it also reduces prediction bias on data from unseen test distributions. Compared with the GNN model and the Stable-GNN model (S-GNN), the experimental results of the S-GNN model demonstrate that it not only surpasses the current state-of-the-art GNN models, but also offers a flexible framework for strengthening existing GNNs.

The n-octanol/buffer solution distribution coefficient at pH = 7.4 (log D7.4) is an indicator of lipophilicity, and it influences a wide variety of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and druggability of compounds. In log D7.4 prediction, graph neural networks (GNNs) can uncover subtle structure-property relationships (SPRs) by automatically extracting features from molecular graphs that facilitate the learning of SPRs, but their performances are often limited by the small size of available datasets. Herein, we present a transfer learning strategy called pretraining on computational data and then fine-tuning on experimental data (PCFE) to fully exploit the predictive potential of GNNs. PCFE works by pretraining a GNN model on 1.71 million computational log D data (low-fidelity data) and then fine-tuning it on 19,155 experimental log D7.4 data (high-fidelity data). The experiments for three GNN architectures (graph convolutional network (GCN), graph attention network (GAT), and Attentive FP) demonstrated the effectiveness of PCFE in improving GNNs for log D7.4 predictions. Moreover, the optimal PCFE-trained GNN model (cx-Attentive FP, Rtest2 = 0.909) outperformed four excellent descriptor-based models (random forest (RF), gradient boosting (GB), support vector machine (SVM), and extreme gradient boosting (XGBoost)). The robustness of the cx-Attentive FP model was also confirmed by evaluating the models with different training data sizes and dataset splitting strategies. Therefore, we developed a webserver and defined the applicability domain for this model. The webserver (http://tools.scbdd.com/chemlogd/) provides free log D7.4 prediction services. In addition, the important descriptors for log D7.4 were detected by the Shapley additive explanations (SHAP) method, and the most relevant substructures of log D7.4 were identified by the attention mechanism. Finally, the matched molecular pair analysis (MMPA) was performed to summarize the contributions of common chemical substituents to log D7.4, including a variety of hydrocarbon groups, halogen groups, heteroatoms, and polar groups. In conclusion, we believe that the cx-Attentive FP model can serve as a reliable tool to predict log D7.4 and hope that pretraining on low-fidelity data can help GNNs make accurate predictions of other endpoints in drug discovery.

In node classification, traditional graph neural networks (GNNs) typically assume implicit homophily, indicating that intraclass nodes are likely connected. However, real-world graphs frequently exhibit heterophily, in which interclass nodes are also commonly connected. To address this challenge, recent methods have adopted approaches such as expanding local neighborhoods and employing adaptive message aggregation to enhance the GNN performance on heterophily graphs. Nevertheless, these methods are restricted by the homophily assumption and fail to effectively capture long-range dependencies (e.g., widely separated intraclass nodes) and insufficiently leverage the graph topology. This study investigates the performance differences of GNN when it is applied to both homophily and heterophily graphs and finds that the distinguishability of neighborhood label distributions (NLDs) exhibits a significant correlation with the accuracy of node classification. To assess the impact of NLD on node classification, this study proposes a novel homophily metric based on node distinguishability. Subsequently, this study introduces a new GNN model named NLD-based GNN (NLDGNN) for node classification. First, NLDGNN initializes node representations by integrating node features with node NLDs. To address long-range dependencies in heterophily graphs, NLDGNN utilizes the global label relationship matrix with low-rank characteristics for global message passing. By combining the attention scores derived from the initial node representations, NLDGNN constructs the global label relationship matrix for enhanced message passing, thereby improving the expressiveness of node representations. Experimental results indicate that NLDGNN outperforms existing GNN models on both real-world homophily and heterophily graphs. The code of this study is available at https://github.com/wanli6/NLDGNN.

Graph neural networks (GNNs) have achieved remarkable performance in many graph analytics tasks such as node classification, link prediction and graph clustering. Existing GNN systems (e.g., PyG and DGL) adopt a tensor-centric programming model and train GNNs with manually written operators. Such design results in poor usability due to the large semantic gap between the API and the GNN models, and suffers from inferior efficiency because of high memory consumption and massive data movement. We demonstrateSeastar, a novel GNN training framework that adopts avertex-centric programming paradigm and supportsautomatic kernel generation, to simplify model development and improve training efficiency. We will (i) show how to express GNN models succinctly using a visual drag-and-drop'' interface or Seastar's vertex-centric python API; (ii) demonstrate the performance advantage of Seastar over existing GNN systems in convergence speed, training throughput and memory consumption; and (iii) illustrate how Seastar's optimizations (e.g., operator fusion and constant folding) improve training efficiency by profiling the run-time performance.

Learning node representations against perturbations

Recently, graph neural networks (GNNs) have revolutionized the field of chemical property prediction and achieved state-of-the-art results on benchmark data sets. Compared with the traditional descriptor- and fingerprint-based QSAR models, GNNs can learn task related representations, which completely gets rid of the rules defined by experts. However, due to the lack of useful prior knowledge, the prediction performance and interpretability of the GNNs may be affected. In this study, we introduced a new GNN model called RG-MPNN for chemical property prediction that integrated pharmacophore information hierarchically into message-passing neural network (MPNN) architecture, specifically, in the way of pharmacophore-based reduced-graph (RG) pooling. RG-MPNN absorbed not only the information of atoms and bonds from the atom-level message-passing phase, but also the information of pharmacophores from the RG-level message-passing phase. Our experimental results on eleven benchmark and ten kinase data sets showed that our model consistently matched or outperformed other existing GNN models. Furthermore, we demonstrated that applying pharmacophore-based RG pooling to MPNN architecture can generally help GNN models improve the predictive power. The cluster analysis of RG-MPNN representations and the importance analysis of pharmacophore nodes will help chemists gain insights for hit discovery and lead optimization.Graphical