Manifold Approximation leads to Robust Kernel Alignment

Diffusion geometry is a manifold learning framework that uses random walks defined by Markov transition matrices to characterize the geometry of a dataset at multiple scales. We use diffusion geometry for neural representations, incorporating tools from multi-view learning into this field for the first time. Our key technical observation is that a broad class of similarity measures based on representational similarity matrices (RSMs) admits a closed-form equivalent formulation in terms of row-stochastic Markov matrices, opening the door to manipulations from diffusion geometry. As a first application, we develop multi-scale variants of Centered Kernel Alignment and Distance Correlation, which utilise the $t^{th}$ power of the underlying transition matrix to probe the data geometry at adjustable diffusion scales. Going further, we introduce variants of these measures which fuse the Markov matrices of several layers via alternating diffusion into a single operator that captures the network's joint sample geometry, allowing similarity to be computed across multiple layers and shifting the comparison from layer-to-layer to network-to-network. We perform extensive numerical experiments, evaluating our measures on the Representational Similarity (ReSi) benchmark comprising 14 architectures trained on 7 datasets across three different domains. Our methods achieve SoTA results in accuracy and output correlation for both language and vision tasks across different models. We furthermore show SoTA performance on an additional benchmark evaluating on out-of-distribution data.

Neural networks encode inputs as high-dimensional vectors, known as representations, that capture how models process data by encoding task-relevant structure and semantics. Representation alignment refers to the degree to which different models, layers, or training conditions produce similar representations for the same inputs, with important implications for model interpretation, selection, and robustness analysis. Existing approaches to measure alignment primarily rely on geometric properties, such as neighborhood and cluster similarity, offering limited insight into the global organization of representations. In this work, we present TopoAlign, a topology-aware framework for visually comparing model representations from a structural perspective. Leveraging mapper graphs from topological data analysis, TopoAlign jointly analyzes graphs constructed from representations of shared inputs across different models or layers. The framework supports a top-down comparative workflow: it first performs global structure alignment via joint force-directed optimization to produce coordinated graph layouts; it then identifies local correspondences through automated detection of structurally matching regions, visualized with Bubble Sets; and finally it enables fine-grained pattern inspection through motif-based queries and membrane-inspired visualizations. We demonstrate TopoAlign through case studies on language and multimodal models, complemented by expert feedback. Our results show that TopoAlign provides meaningful insights into representation structure and alignment from a topological perspective.

Activation-alignment measures such as Representational Similarity Analysis (RSA), Canonical Correlation Analysis (CCA), and Centered Kernel Alignment (CKA) are widely used to compare biological and artificial neural representations. Recent theoretical work interprets many of these methods as assessing agreement between optimal linear readouts over broad families of global tasks. However, agreement at the level of global readouts does not determine how a system uses local stimulus evidence. Specifically, representations may align in activation space yet differ in their sensitivity to small perturbations. To address this challenge, we introduce a complementary framework based on local decodable information, which focuses on a representation's ability, under noise, to discriminate small perturbations within a specified stimulus-coordinate subspace. Building on Fisher information and local representation geometry, we summarize each representation using the expected projected pullback/Fisher metric over that subspace. This formulation induces a second-moment family of local discrimination tasks, for which the resulting operator provides a minimal, complete dataset-level summary of expected discriminability. We compare these regularized signatures using a log-spectral distance on the manifold of symmetric positive definite (SPD) matrices, yielding the Spectral Riemannian Alignment Score (S-RAS) and a uniform multiplicative certificate over the corresponding family of lifted task values. Empirically, this framework enables the recovery of corresponding layers across independently trained artificial neural networks, supports transferable class-conditional probes, reveals controlled dissociations between standard and robust training, and uncovers stimulus-coordinate family effects across mouse visual cortex using the Allen Brain Observatory static gratings dataset.