Towards a Foundation Model for Brain Age Prediction using coVariance Neural Networks

Brain age is the estimate of biological age derived from neuroimaging datasets using machine learning algorithms. Increasing brain age with respect to chronological age can reflect increased vulnerability to neurodegeneration and cognitive decline. In this paper, we study NeuroVNN, based on coVariance neural networks, as a paradigm for foundation model for the brain age prediction application. NeuroVNN is pre-trained as a regression model on healthy population to predict chronological age using cortical thickness features and fine-tuned to estimate brain age in different neurological contexts. Importantly, NeuroVNN adds anatomical interpretability to brain age and has a `scale-free' characteristic that allows its transference to datasets curated according to any arbitrary brain atlas. Our results demonstrate that NeuroVNN can extract biologically plausible brain age estimates in different populations, as well as transfer successfully to datasets of dimensionalities distinct from that for the dataset used to train NeuroVNN.

Fairness-aware Optimal Graph Filter Design

Graphs are mathematical tools that can be used to represent complex real-world interconnected systems, such as financial markets and social networks. Hence, machine learning (ML) over graphs has attracted significant attention recently. However, it has been demonstrated that ML over graphs amplifies the already existing bias towards certain under-represented groups in various decision-making problems due to the information aggregation over biased graph structures. Faced with this challenge, here we take a fresh look at the problem of bias mitigation in graph-based learning by borrowing insights from graph signal processing. Our idea is to introduce predesigned graph filters within an ML pipeline to reduce a novel unsupervised bias measure, namely the correlation between sensitive attributes and the underlying graph connectivity. We show that the optimal design of said filters can be cast as a convex problem in the graph spectral domain. We also formulate a linear programming (LP) problem informed by a theoretical bias analysis, which attains a closed-form solution and leads to a more efficient fairness-aware graph filter. Finally, for a design whose degrees of freedom are independent of the input graph size, we minimize the bias metric over the family of polynomial graph convolutional filters. Our optimal filter designs offer complementary strengths to explore favorable fairness-utility-complexity tradeoffs. For performance evaluation, we conduct extensive and reproducible node classification experiments over real-world networks. Our results show that the proposed framework leads to better fairness measures together with similar utility compared to state-of-the-art fairness-aware baselines.

CoLiDE: Concomitant Linear DAG Estimation

We deal with the combinatorial problem of learning directed acyclic graph (DAG) structure from observational data adhering to a linear structural equation model (SEM). Leveraging advances in differentiable, nonconvex characterizations of acyclicity, recent efforts have advocated a continuous constrained optimization paradigm to efficiently explore the space of DAGs. Most existing methods employ lasso-type score functions to guide this search, which (i) require expensive penalty parameter retuning when the $\textit{unknown}$ SEM noise variances change across problem instances; and (ii) implicitly rely on limiting homoscedasticity assumptions. In this work, we propose a new convex score function for sparsity-aware learning of linear DAGs, which incorporates concomitant estimation of scale and thus effectively decouples the sparsity parameter from the exogenous noise levels. Regularization via a smooth, nonconvex acyclicity penalty term yields CoLiDE ($\textbf{Co}$ncomitant $\textbf{Li}$near $\textbf{D}$AG $\textbf{E}$stimation), a regression-based criterion amenable to efficient gradient computation and closed-form estimation of noise variances in heteroscedastic scenarios. Our algorithm outperforms state-of-the-art methods without incurring added complexity, especially when the DAGs are larger and the noise level profile is heterogeneous. We also find CoLiDE exhibits enhanced stability manifested via reduced standard deviations in several domain-specific metrics, underscoring the robustness of our novel linear DAG estimator.

Gradient-Based Spectral Embeddings of Random Dot Product Graphs

The Random Dot Product Graph (RDPG) is a generative model for relational data, where nodes are represented via latent vectors in low-dimensional Euclidean space. RDPGs crucially postulate that edge formation probabilities are given by the dot product of the corresponding latent positions. Accordingly, the embedding task of estimating these vectors from an observed graph is typically posed as a low-rank matrix factorization problem. The workhorse Adjacency Spectral Embedding (ASE) enjoys solid statistical properties, but it is formally solving a surrogate problem and can be computationally intensive. In this paper, we bring to bear recent advances in non-convex optimization and demonstrate their impact to RDPG inference. We advocate first-order gradient descent methods to better solve the embedding problem, and to organically accommodate broader network embedding applications of practical relevance. Notably, we argue that RDPG embeddings of directed graphs loose interpretability unless the factor matrices are constrained to have orthogonal columns. We thus develop a novel feasible optimization method in the resulting manifold. The effectiveness of the graph representation learning framework is demonstrated on reproducible experiments with both synthetic and real network data. Our open-source algorithm implementations are scalable, and unlike the ASE they are robust to missing edge data and can track slowly-varying latent positions from streaming graphs.

Explainable Brain Age Prediction using coVariance Neural Networks

In computational neuroscience, there has been an increased interest in developing machine learning algorithms that leverage brain imaging data to provide estimates of "brain age" for an individual. Importantly, the discordance between brain age and chronological age (referred to as "brain age gap") can capture accelerated aging due to adverse health conditions and therefore, can reflect increased vulnerability towards neurological disease or cognitive impairments. However, widespread adoption of brain age for clinical decision support has been hindered due to lack of transparency and methodological justifications in most existing brain age prediction algorithms. In this paper, we leverage coVariance neural networks (VNN) to propose an anatomically interpretable framework for brain age prediction using cortical thickness features. Specifically, our brain age prediction framework extends beyond the coarse metric of brain age gap in Alzheimer's disease (AD) and we make two important observations: (i) VNNs can assign anatomical interpretability to elevated brain age gap in AD by identifying contributing brain regions, (ii) the interpretability offered by VNNs is contingent on their ability to exploit specific eigenvectors of the anatomical covariance matrix. Together, these observations facilitate an explainable perspective to the task of brain age prediction.

Transferability of coVariance Neural Networks and Application to Interpretable Brain Age Prediction using Anatomical Features

Graph convolutional networks (GCN) leverage topology-driven graph convolutional operations to combine information across the graph for inference tasks. In our recent work, we have studied GCNs with covariance matrices as graphs in the form of coVariance neural networks (VNNs) that draw similarities with traditional PCA-driven data analysis approaches while offering significant advantages over them. In this paper, we first focus on theoretically characterizing the transferability of VNNs. The notion of transferability is motivated from the intuitive expectation that learning models could generalize to "compatible" datasets (possibly of different dimensionalities) with minimal effort. VNNs inherit the scale-free data processing architecture from GCNs and here, we show that VNNs exhibit transferability of performance over datasets whose covariance matrices converge to a limit object. Multi-scale neuroimaging datasets enable the study of the brain at multiple scales and hence, can validate the theoretical results on the transferability of VNNs. To gauge the advantages offered by VNNs in neuroimaging data analysis, we focus on the task of "brain age" prediction using cortical thickness features. In clinical neuroscience, there has been an increased interest in machine learning algorithms which provide estimates of "brain age" that deviate from chronological age. We leverage the architecture of VNNs to extend beyond the coarse metric of brain age gap in Alzheimer's disease (AD) and make two important observations: (i) VNNs can assign anatomical interpretability to elevated brain age gap in AD, and (ii) the interpretability offered by VNNs is contingent on their ability to exploit specific principal components of the anatomical covariance matrix. We further leverage the transferability of VNNs to cross validate the above observations across different datasets.

Fairness-Aware Graph Filter Design

Graphs are mathematical tools that can be used to represent complex real-world systems, such as financial markets and social networks. Hence, machine learning (ML) over graphs has attracted significant attention recently. However, it has been demonstrated that ML over graphs amplifies the already existing bias towards certain under-represented groups in various decision-making problems due to the information aggregation over biased graph structures. Faced with this challenge, in this paper, we design a fair graph filter that can be employed in a versatile manner for graph-based learning tasks. The design of the proposed filter is based on a bias analysis and its optimality in mitigating bias compared to its fairness-agnostic counterpart is established. Experiments on real-world networks for node classification demonstrate the efficacy of the proposed filter design in mitigating bias, while attaining similar utility and better stability compared to baseline algorithms.

Dual-based Online Learning of Dynamic Network Topologies

We investigate online network topology identification from smooth nodal observations acquired in a streaming fashion. Different from non-adaptive batch solutions, our distinctive goal is to track the (possibly) dynamic adjacency matrix with affordable memory and computational costs by processing signal snapshots online. To this end, we leverage and truncate dual-based proximal gradient (DPG) iterations to solve a composite smoothness-regularized, time-varying inverse problem. Numerical tests with synthetic and real electrocorticography data showcase the effectiveness of the novel lightweight iterations when it comes to tracking slowly-varying network connectivity. We also show that the online DPG algorithm converges faster than a primal-based baseline of comparable complexity. Aligned with reproducible research practices, we share the code developed to produce all figures included in this paper.

pyGSL: A Graph Structure Learning Toolkit

We introduce pyGSL, a Python library that provides efficient implementations of state-of-the-art graph structure learning models along with diverse datasets to evaluate them on. The implementations are written in GPU-friendly ways, allowing one to scale to much larger network tasks. A common interface is introduced for algorithm unrolling methods, unifying implementations of recent state-of-the-art techniques and allowing new methods to be quickly developed by avoiding the need to rebuild the underlying unrolling infrastructure. Implementations of differentiable graph structure learning models are written in PyTorch, allowing us to leverage the rich software ecosystem that exists e.g., around logging, hyperparameter search, and GPU-communication. This also makes it easy to incorporate these models as components in larger gradient based learning systems where differentiable estimates of graph structure may be useful, e.g. in latent graph learning. Diverse datasets and performance metrics allow consistent comparisons across models in this fast growing field. The full code repository can be found on https://github.com/maxwass/pyGSL.

Predicting Brain Age using Transferable coVariance Neural Networks

The deviation between chronological age and biological age is a well-recognized biomarker associated with cognitive decline and neurodegeneration. Age-related and pathology-driven changes to brain structure are captured by various neuroimaging modalities. These datasets are characterized by high dimensionality as well as collinearity, hence applications of graph neural networks in neuroimaging research routinely use sample covariance matrices as graphs. We have recently studied covariance neural networks (VNNs) that operate on sample covariance matrices using the architecture derived from graph convolutional networks, and we showed VNNs enjoy significant advantages over traditional data analysis approaches. In this paper, we demonstrate the utility of VNNs in inferring brain age using cortical thickness data. Furthermore, our results show that VNNs exhibit multi-scale and multi-site transferability for inferring {brain age}. In the context of brain age in Alzheimer's disease (AD), our experiments show that i) VNN outputs are interpretable as brain age predicted using VNNs is significantly elevated for AD with respect to healthy subjects for different datasets; and ii) VNNs can be transferable, i.e., VNNs trained on one dataset can be transferred to another dataset with different dimensions without retraining for brain age prediction.