Improving Graph Machine Learning Performance Through Feature Augmentation Based on Network Control Theory

Network control theory (NCT) offers a robust analytical framework for understanding the influence of network topology on dynamic behaviors, enabling researchers to decipher how certain patterns of external control measures can steer system dynamics towards desired states. Distinguished from other structure-function methodologies, NCT's predictive capabilities can be coupled with deploying Graph Neural Networks (GNNs), which have demonstrated exceptional utility in various network-based learning tasks. However, the performance of GNNs heavily relies on the expressiveness of node features, and the lack of node features can greatly degrade their performance. Furthermore, many real-world systems may lack node-level information, posing a challenge for GNNs.To tackle this challenge, we introduce a novel approach, NCT-based Enhanced Feature Augmentation (NCT-EFA), that assimilates average controllability, along with other centrality indices, into the feature augmentation pipeline to enhance GNNs performance. Our evaluation of NCT-EFA, on six benchmark GNN models across two experimental setting. solely employing average controllability and in combination with additional centrality metrics. showcases an improved performance reaching as high as 11%. Our results demonstrate that incorporating NCT into feature enrichment can substantively extend the applicability and heighten the performance of GNNs in scenarios where node-level information is unavailable.

Control-based Graph Embeddings with Data Augmentation for Contrastive Learning

In this paper, we study the problem of unsupervised graph representation learning by harnessing the control properties of dynamical networks defined on graphs. Our approach introduces a novel framework for contrastive learning, a widely prevalent technique for unsupervised representation learning. A crucial step in contrastive learning is the creation of 'augmented' graphs from the input graphs. Though different from the original graphs, these augmented graphs retain the original graph's structural characteristics. Here, we propose a unique method for generating these augmented graphs by leveraging the control properties of networks. The core concept revolves around perturbing the original graph to create a new one while preserving the controllability properties specific to networks and graphs. Compared to the existing methods, we demonstrate that this innovative approach enhances the effectiveness of contrastive learning frameworks, leading to superior results regarding the accuracy of the classification tasks. The key innovation lies in our ability to decode the network structure using these control properties, opening new avenues for unsupervised graph representation learning.

Enhanced Graph Neural Networks with Ego-Centric Spectral Subgraph Embeddings Augmentation

Graph Neural Networks (GNNs) have shown remarkable merit in performing various learning-based tasks in complex networks. The superior performance of GNNs often correlates with the availability and quality of node-level features in the input networks. However, for many network applications, such node-level information may be missing or unreliable, thereby limiting the applicability and efficacy of GNNs. To address this limitation, we present a novel approach denoted as Ego-centric Spectral subGraph Embedding Augmentation (ESGEA), which aims to enhance and design node features, particularly in scenarios where information is lacking. Our method leverages the topological structure of the local subgraph to create topology-aware node features. The subgraph features are generated using an efficient spectral graph embedding technique, and they serve as node features that capture the local topological organization of the network. The explicit node features, if present, are then enhanced with the subgraph embeddings in order to improve the overall performance. ESGEA is compatible with any GNN-based architecture and is effective even in the absence of node features. We evaluate the proposed method in a social network graph classification task where node attributes are unavailable, as well as in a node classification task where node features are corrupted or even absent. The evaluation results on seven datasets and eight baseline models indicate up to a 10% improvement in AUC and a 7% improvement in accuracy for graph and node classification tasks, respectively.

NeuroGraph: Benchmarks for Graph Machine Learning in Brain Connectomics

Machine learning provides a valuable tool for analyzing high-dimensional functional neuroimaging data, and is proving effective in predicting various neurological conditions, psychiatric disorders, and cognitive patterns. In functional Magnetic Resonance Imaging (MRI) research, interactions between brain regions are commonly modeled using graph-based representations. The potency of graph machine learning methods has been established across myriad domains, marking a transformative step in data interpretation and predictive modeling. Yet, despite their promise, the transposition of these techniques to the neuroimaging domain remains surprisingly under-explored due to the expansive preprocessing pipeline and large parameter search space for graph-based datasets construction. In this paper, we introduce NeuroGraph, a collection of graph-based neuroimaging datasets that span multiple categories of behavioral and cognitive traits. We delve deeply into the dataset generation search space by crafting 35 datasets within both static and dynamic contexts, running in excess of 15 baseline methods for benchmarking. Additionally, we provide generic frameworks for learning on dynamic as well as static graphs. Our extensive experiments lead to several key observations. Notably, using correlation vectors as node features, incorporating larger number of regions of interest, and employing sparser graphs lead to improved performance. To foster further advancements in graph-based data driven Neuroimaging, we offer a comprehensive open source Python package that includes the datasets, baseline implementations, model training, and standard evaluation. The package is publicly accessible at https://anwar-said.github.io/anwarsaid/neurograph.html .

Learning-Based Heuristic for Combinatorial Optimization of the Minimum Dominating Set Problem using Graph Convolutional Networks

A dominating set of a graph $\mathcal{G=(V, E)}$ is a subset of vertices $S\subseteq\mathcal{V}$ such that every vertex $v\in \mathcal{V} \setminus S$ outside the dominating set is adjacent to a vertex $u\in S$ within the set. The minimum dominating set problem seeks to find a dominating set of minimum cardinality and is a well-established NP-hard combinatorial optimization problem. We propose a novel learning-based heuristic approach to compute solutions for the minimum dominating set problem using graph convolutional networks. We conduct an extensive experimental evaluation of the proposed method on a combination of randomly generated graphs and real-world graph datasets. Our results indicate that the proposed learning-based approach can outperform a classical greedy approximation algorithm. Furthermore, we demonstrate the generalization capability of the graph convolutional network across datasets and its ability to scale to graphs of higher order than those on which it was trained. Finally, we utilize the proposed learning-based heuristic in an iterative greedy algorithm, achieving state-of-the-art performance in the computation of dominating sets.

Scaling Up 3D Kernels with Bayesian Frequency Re-parameterization for Medical Image Segmentation

With the inspiration of vision transformers, the concept of depth-wise convolution revisits to provide a large Effective Receptive Field (ERF) using Large Kernel (LK) sizes for medical image segmentation. However, the segmentation performance might be saturated and even degraded as the kernel sizes scaled up (e.g., $21\times 21\times 21$) in a Convolutional Neural Network (CNN). We hypothesize that convolution with LK sizes is limited to maintain an optimal convergence for locality learning. While Structural Re-parameterization (SR) enhances the local convergence with small kernels in parallel, optimal small kernel branches may hinder the computational efficiency for training. In this work, we propose RepUX-Net, a pure CNN architecture with a simple large kernel block design, which competes favorably with current network state-of-the-art (SOTA) (e.g., 3D UX-Net, SwinUNETR) using 6 challenging public datasets. We derive an equivalency between kernel re-parameterization and the branch-wise variation in kernel convergence. Inspired by the spatial frequency in the human visual system, we extend to vary the kernel convergence into element-wise setting and model the spatial frequency as a Bayesian prior to re-parameterize convolutional weights during training. Specifically, a reciprocal function is leveraged to estimate a frequency-weighted value, which rescales the corresponding kernel element for stochastic gradient descent. From the experimental results, RepUX-Net consistently outperforms 3D SOTA benchmarks with internal validation (FLARE: 0.929 to 0.944), external validation (MSD: 0.901 to 0.932, KiTS: 0.815 to 0.847, LiTS: 0.933 to 0.949, TCIA: 0.736 to 0.779) and transfer learning (AMOS: 0.880 to 0.911) scenarios in Dice Score.

Open Set Recognition using Vision Transformer with an Additional Detection Head

Deep neural networks have demonstrated prominent capacities for image classification tasks in a closed set setting, where the test data come from the same distribution as the training data. However, in a more realistic open set scenario, traditional classifiers with incomplete knowledge cannot tackle test data that are not from the training classes. Open set recognition (OSR) aims to address this problem by both identifying unknown classes and distinguishing known classes simultaneously. In this paper, we propose a novel approach to OSR that is based on the vision transformer (ViT) technique. Specifically, our approach employs two separate training stages. First, a ViT model is trained to perform closed set classification. Then, an additional detection head is attached to the embedded features extracted by the ViT, trained to force the representations of known data to class-specific clusters compactly. Test examples are identified as known or unknown based on their distance to the cluster centers. To the best of our knowledge, this is the first time to leverage ViT for the purpose of OSR, and our extensive evaluation against several OSR benchmark datasets reveals that our approach significantly outperforms other baseline methods and obtains new state-of-the-art performance.

Reliable Probability Intervals For Classification Using Inductive Venn Predictors Based on Distance Learning

Deep neural networks are frequently used by autonomous systems for their ability to learn complex, non-linear data patterns and make accurate predictions in dynamic environments. However, their use as black boxes introduces risks as the confidence in each prediction is unknown. Different frameworks have been proposed to compute accurate confidence measures along with the predictions but at the same time introduce a number of limitations like execution time overhead or inability to be used with high-dimensional data. In this paper, we use the Inductive Venn Predictors framework for computing probability intervals regarding the correctness of each prediction in real-time. We propose taxonomies based on distance metric learning to compute informative probability intervals in applications involving high-dimensional inputs. Empirical evaluation on image classification and botnet attacks detection in Internet-of-Things (IoT) applications demonstrates improved accuracy and calibration. The proposed method is computationally efficient, and therefore, can be used in real-time.

Improving Prediction Confidence in Learning-Enabled Autonomous Systems

Autonomous systems use extensively learning-enabled components such as deep neural networks (DNNs) for prediction and decision making. In this paper, we utilize a feedback loop between learning-enabled components used for classification and the sensors of an autonomous system in order to improve the confidence of the predictions. We design a classifier using Inductive Conformal Prediction (ICP) based on a triplet network architecture in order to learn representations that can be used to quantify the similarity between test and training examples. The method allows computing confident set predictions with an error rate predefined using a selected significance level. A feedback loop that queries the sensors for a new input is used to further refine the predictions and increase the classification accuracy. The method is computationally efficient, scalable to high-dimensional inputs, and can be executed in a feedback loop with the system in real-time. The approach is evaluated using a traffic sign recognition dataset and the results show that the error rate is reduced.

Assurance Monitoring of Learning Enabled Cyber-Physical Systems Using Inductive Conformal Prediction based on Distance Learning

Machine learning components such as deep neural networks are used extensively in Cyber-Physical Systems (CPS). However, such components may introduce new types of hazards that can have disastrous consequences and need to be addressed for engineering trustworthy systems. Although deep neural networks offer advanced capabilities, they must be complemented by engineering methods and practices that allow effective integration in CPS. In this paper, we proposed an approach for assurance monitoring of learning-enabled CPS based on the conformal prediction framework. In order to allow real-time assurance monitoring, the approach employs distance learning to transform high-dimensional inputs into lower size embedding representations. By leveraging conformal prediction, the approach provides well-calibrated confidence and ensures a bounded small error rate while limiting the number of inputs for which an accurate prediction cannot be made. We demonstrate the approach using three data sets of mobile robot following a wall, speaker recognition, and traffic sign recognition. The experimental results demonstrate that the error rates are well-calibrated while the number of alarms is very small. Further, the method is computationally efficient and allows real-time assurance monitoring of CPS.