Contrastive Neural Algorithmic Reasoning for Graph Coloring

Graph coloring seeks to assigns colors to a graph's nodes so that adjacent nodes receive different colors, using as few colors as possible. Here, we study approximate $k$-coloring, where the goal is to use at most $k$ colors while minimizing the number of monochromatic edges. This problem is central to graph theory and has applications in areas such as scheduling and resource allocation. Recent unsupervised GNN approaches optimize each instance directly, precluding generalization across graph sizes and distributions. We instead propose a contrastive learning framework that learns transferable coloring geometry where the embeddings of same-color nodes align, while adjacent nodes' representations are pushed toward distinct directions. We analyze the resulting population objective over bounded-size graphs. For unit-norm embeddings, we show that its optima have a line-prototype structure: Representations of nodes of the same color collapse to a shared one-dimensional subspace, and edges connect orthogonal subspaces. This geometry yields stationarity conditions in the supervised setting and is preserved by projected subgradient dynamics under a balanced-coloring assumption. In an unnormalized variant, gradient descent has a max-margin bias governed by a quotient-graph hard-margin problem. Experiments on synthetic and real-world graphs show that contrastive GNN encoders generalize effectively and produce low-conflict colorings, matching and sometimes improving on greedy approaches.

Towards Distillation Guarantees under Algorithmic Alignment for Combinatorial Optimization

Distillation transfers knowledge from a large model trained on broad data to a smaller, more efficient model suitable for deployment. In structured prediction settings, prior knowledge about the task can guide the choice of a target architecture that is algorithmically aligned with the underlying problem. Building on recent learning-theoretic analyses of decision-tree (DT) distillation (Boix-Adsera, 2024), we study when distillation succeeds for combinatorial optimization tasks. We focus on the case where the target model is a graph neural network whose architecture is aligned with a dynamic programming (DP) algorithm for the task. Assuming that the source model is sufficiently rich, formalized through the linear representation hypothesis (LRH) (Elhage et al., 2022; Park et al., 2024), we show that the distillation problem can be solved efficiently in the complexity parameters of the DP transition function, represented as a DT. Our results provide a rigorous sufficient condition for successful distillation in the flavour of algorithmic alignment.

Latent Structure of Affective Representations in Large Language Models

The geometric structure of latent representations in large language models (LLMs) is an active area of research, driven in part by its implications for model transparency and AI safety. Existing literature has focused mainly on general geometric and topological properties of the learnt representations, but due to a lack of ground-truth latent geometry, validating the findings of such approaches is challenging. Emotion processing provides an intriguing testbed for probing representational geometry, as emotions exhibit both categorical organization and continuous affective dimensions, which are well-established in the psychology literature. Moreover, understanding such representations carries safety relevance. In this work, we investigate the latent structure of affective representations in LLMs using geometric data analysis tools. We present three main findings. First, we show that LLMs learn coherent latent representations of affective emotions that align with widely used valence--arousal models from psychology. Second, we find that these representations exhibit nonlinear geometric structure that can nonetheless be well-approximated linearly, providing empirical support for the linear representation hypothesis commonly assumed in model transparency methods. Third, we demonstrate that the learned latent representation space can be leveraged to quantify uncertainty in emotion processing tasks. Our findings suggest that LLMs acquire affective representations with geometric structure paralleling established models of human emotion, with practical implications for model interpretability and safety.

Protein Graph Neural Networks for Heterogeneous Cryo-EM Reconstruction

We present a geometry-aware method for heterogeneous single-particle cryogenic electron microscopy (cryo-EM) reconstruction that predicts atomic backbone conformations. To incorporate protein-structure priors, we represent the backbone as a graph and use a graph neural network (GNN) autodecoder that maps per-image latent variables to 3D displacements of a template conformation. The objective combines a data-discrepancy term based on a differentiable cryo-EM forward model with geometric regularization, and it supports unknown orientations via ellipsoidal support lifting (ESL) pose estimation. On synthetic datasets derived from molecular dynamics trajectories, the proposed GNN achieves higher accuracy compared to a multilayer perceptron (MLP) of comparable size, highlighting the benefits of a geometry-informed inductive bias.

Neural Algorithmic Reasoning for Approximate $k$-Coloring with Recursive Warm Starts

Node coloring is the task of assigning colors to the nodes of a graph such that no two adjacent nodes have the same color, while using as few colors as possible. It is the most widely studied instance of graph coloring and of central importance in graph theory; major results include the Four Color Theorem and work on the Hadwiger-Nelson Problem. As an abstraction of classical combinatorial optimization tasks, such as scheduling and resource allocation, it is also rich in practical applications. Here, we focus on a relaxed version, approximate $k$-coloring, which is the task of assigning at most $k$ colors to the nodes of a graph such that the number of edges whose vertices have the same color is approximately minimized. While classical approaches leverage mathematical programming or SAT solvers, recent studies have explored the use of machine learning. We follow this route and explore the use of graph neural networks (GNNs) for node coloring. We first present an optimized differentiable algorithm that improves a prior approach by Schuetz et al. with orthogonal node feature initialization and a loss function that penalizes conflicting edges more heavily when their endpoints have higher degree; the latter inspired by the classical result that a graph is $k$-colorable if and only if its $k$-core is $k$-colorable. Next, we introduce a lightweight greedy local search algorithm and show that it may be improved by recursively computing a $(k-1)$-coloring to use as a warm start. We then show that applying such recursive warm starts to the GNN approach leads to further improvements. Numerical experiments on a range of different graph structures show that while the local search algorithms perform best on small inputs, the GNN exhibits superior performance at scale. The recursive warm start may be of independent interest beyond graph coloring for local search methods for combinatorial optimization.

Neural Feature Geometry Evolves as Discrete Ricci Flow

Deep neural networks learn feature representations via complex geometric transformations of the input data manifold. Despite the models' empirical success across domains, our understanding of neural feature representations is still incomplete. In this work we investigate neural feature geometry through the lens of discrete geometry. Since the input data manifold is typically unobserved, we approximate it using geometric graphs that encode local similarity structure. We provide theoretical results on the evolution of these graphs during training, showing that nonlinear activations play a crucial role in shaping feature geometry in feedforward neural networks. Moreover, we discover that the geometric transformations resemble a discrete Ricci flow on these graphs, suggesting that neural feature geometry evolves analogous to Ricci flow. This connection is supported by experiments on over 20,000 feedforward neural networks trained on binary classification tasks across both synthetic and real-world datasets. We observe that the emergence of class separability corresponds to the emergence of community structure in the associated graph representations, which is known to relate to discrete Ricci flow dynamics. Building on these insights, we introduce a novel framework for locally evaluating geometric transformations through comparison with discrete Ricci flow dynamics. Our results suggest practical design principles, including a geometry-informed early-stopping heuristic and a criterion for selecting network depth.

Towards Non-Euclidean Foundation Models: Advancing AI Beyond Euclidean Frameworks

In the era of foundation models and Large Language Models (LLMs), Euclidean space is the de facto geometric setting of our machine learning architectures. However, recent literature has demonstrated that this choice comes with fundamental limitations. To that end, non-Euclidean learning is quickly gaining traction, particularly in web-related applications where complex relationships and structures are prevalent. Non-Euclidean spaces, such as hyperbolic, spherical, and mixed-curvature spaces, have been shown to provide more efficient and effective representations for data with intrinsic geometric properties, including web-related data like social network topology, query-document relationships, and user-item interactions. Integrating foundation models with non-Euclidean geometries has great potential to enhance their ability to capture and model the underlying structures, leading to better performance in search, recommendations, and content understanding. This workshop focuses on the intersection of Non-Euclidean Foundation Models and Geometric Learning (NEGEL), exploring its potential benefits, including the potential benefits for advancing web-related technologies, challenges, and future directions. Workshop page: [https://hyperboliclearning.github.io/events/www2025workshop](https://hyperboliclearning.github.io/events/www2025workshop)

Position: Beyond Euclidean -- Foundation Models Should Embrace Non-Euclidean Geometries

In the era of foundation models and Large Language Models (LLMs), Euclidean space has been the de facto geometric setting for machine learning architectures. However, recent literature has demonstrated that this choice comes with fundamental limitations. At a large scale, real-world data often exhibit inherently non-Euclidean structures, such as multi-way relationships, hierarchies, symmetries, and non-isotropic scaling, in a variety of domains, such as languages, vision, and the natural sciences. It is challenging to effectively capture these structures within the constraints of Euclidean spaces. This position paper argues that moving beyond Euclidean geometry is not merely an optional enhancement but a necessity to maintain the scaling law for the next-generation of foundation models. By adopting these geometries, foundation models could more efficiently leverage the aforementioned structures. Task-aware adaptability that dynamically reconfigures embeddings to match the geometry of downstream applications could further enhance efficiency and expressivity. Our position is supported by a series of theoretical and empirical investigations of prevalent foundation models.Finally, we outline a roadmap for integrating non-Euclidean geometries into foundation models, including strategies for building geometric foundation models via fine-tuning, training from scratch, and hybrid approaches.

Shared Global and Local Geometry of Language Model Embeddings

Researchers have recently suggested that models share common representations. In this work, we find that the token embeddings of language models exhibit common geometric structure. First, we find ``global'' similarities: token embeddings often share similar relative orientations. Next, we characterize local geometry in two ways: (1) by using Locally Linear Embeddings, and (2) by defining a simple measure for the intrinsic dimension of each token embedding. Our intrinsic dimension measure demonstrates that token embeddings lie on a lower dimensional manifold. We qualitatively show that tokens with lower intrinsic dimensions often have semantically coherent clusters, while those with higher intrinsic dimensions do not. Both characterizations allow us to find similarities in the local geometry of token embeddings. Perhaps most surprisingly, we find that alignment in token embeddings persists through the hidden states of language models, allowing us to develop an application for interpretability. Namely, we empirically demonstrate that steering vectors from one language model can be transferred to another, despite the two models having different dimensions.

Enhancing the Utility of Higher-Order Information in Relational Learning

Higher-order information is crucial for relational learning in many domains where relationships extend beyond pairwise interactions. Hypergraphs provide a natural framework for modeling such relationships, which has motivated recent extensions of graph neural net- work architectures to hypergraphs. However, comparisons between hypergraph architectures and standard graph-level models remain limited. In this work, we systematically evaluate a selection of hypergraph-level and graph-level architectures, to determine their effectiveness in leveraging higher-order information in relational learning. Our results show that graph-level architectures applied to hypergraph expansions often outperform hypergraph- level ones, even on inputs that are naturally parametrized as hypergraphs. As an alternative approach for leveraging higher-order information, we propose hypergraph-level encodings based on classical hypergraph characteristics. While these encodings do not significantly improve hypergraph architectures, they yield substantial performance gains when combined with graph-level models. Our theoretical analysis shows that hypergraph-level encodings provably increase the representational power of message-passing graph neural networks beyond that of their graph-level counterparts.