arXiv subjects

Melanie Weber

Publications and source records attributed to Melanie Weber.

At least 19 recordsLinked to original sources

arXiv2026

Sparse Data Augmentation for Optimization with Provable Guarantees

In nonconvex optimization problems arising in geometric machine learning, data augmentation is commonly used to promote invariance by averaging empirical losses over transformations of the data. Computing the fully augmented objective, however, requires access to every element of the transformation group $G$, which may be prohibitively expensive when $G$ is large or accessible only through sampling. We study whether full augmentation can instead be approximated using a small, fixed sample of transformations acquired before optimization and reused thereafter. Under suitable regularity conditions, we show that, with probability at least $1-\delta$, gradient descent (GD) on the resulting sparsely augmented objective returns an $\varepsilon$-stationary point of the fully augmented objective using $\mathcal{O}\bigl((\log |G|+\log(1/\delta))/\varepsilon^2\bigr)$ group-transformation-oracle queries. By comparison, standard group stochastic gradient descent (group-SGD), which samples a fresh transformation at every iteration, uses $\mathcal{O}(1/\varepsilon^4)$ transformation queries. Therefore, gradient descent with fixed sparse augmentation requires fewer transformation queries than both GD applied to the fully augmented objective and group-SGD. Our proof techniques, which may be of independent interest, establish a uniform approximation of the full group-averaged gradient field by a random group average using spectral properties of group-induced operators and tools from representation theory.

cs.LG↗

arXiv2026

Ollivier's Ricci Curvature on Complex-weighted Graphs

Understanding the geometry of complex networks is critical for effective modeling and analysis across domains. While discrete notions of Ricci curvature have emerged as powerful tools for characterizing both local and global network structure, existing formulations are largely confined to undirected networks with real-valued weights. This limits the use of curvature-based analysis of directional and complex-weighted relations that arise naturally in many applications, from social and biological systems to quantum and signal-processing networks. In this work, we introduce a principled extension of Ollivier's Ricci curvature to complex-weighted graphs, which encompasses directed graphs as a special case. We establish fundamental theoretical properties of this new notion, including relations to the magnetic Laplacian and combinatorial upper and lower bounds that relate curvature to cycle structure in local neighborhoods. We further develop computational methods for curvature estimation and demonstrate their utility in community detection on directed networks.

cs.SI↗

arXiv2026

Adaptive Symmetry Discovery for Dynamical System Identification

Dynamical systems model trajectory data generated by fixed underlying dynamics, with applications ranging from biology to physics. Especially in scientific settings, dynamical systems are not generic but often exhibit symmetries imposed by physical laws, formalized through equivariance with respect to group actions. The identification problem concerns recovering the parameters of a system from observed trajectories. In this work, we study adaptive symmetry discovery for dynamical system identification and address how a system can be identified from a single trajectory when it is equivariant with respect to an unknown symmetry group. To this end, we first show that for known symmetries, the system can be identified from a significantly shorter single trajectory than in the generic setting, and we precisely characterize this improvement. We then consider the automatic symmetry discovery setting, proposing a method to learn the symmetry group directly from a single trajectory and incorporate it into the identification procedure, achieving the same optimal trajectory length as in the known-symmetry case. Our analysis relies on tools from group representation theory and the expander properties of Cayley graphs, and may be of independent interest for the study of symmetries in dynamical systems.

cs.LG↗

arXiv2026

Train Small, Deploy Large: Zero-Shot GNN Transfer Through Geometric Renormalization

Graph neural networks (GNNs) can operate on large graphs but become infrastructure-sensitive at the scale of millions of nodes and typically require scalable training techniques for even larger graphs. This raises a central question: when can a model trained on a smaller, scaled-down replica of a graph be deployed on the full-resolution graph without retraining? We introduce a zero-shot transfer protocol in which a GNN is trained on a graph coarse-grained by geometric renormalization (GR), and the resulting weights are transferred directly to the original network. Across synthetic and real-world networks, training on GR scaled-down replicas preserves much of the original-scale predictive performance while significantly reducing training cost. We further find that learned representations and predictive trajectories remain aligned across scales. These findings suggest that structural similarity may be more important than network size in determining GNN transferability, opening a path toward scale-equivariant graph architectures.

cs.LG↗

arXiv2026

Powers of the Vandermonde determinant are eventually non-SNP

We prove a conjecture of Monical, Tokcan, and Yong that every fixed positive power of the Vandermonde determinant is non-SNP in all sufficiently many variables, where a polynomial is non-SNP if there is a lattice point in its Newton polytope that does not appear with nonzero coefficient. This means our result proves that for every even power $k\geq4$, there is always such a missing lattice monomial in large enough dimensions. The odd case follows from alternation, and the quadratic case was previously known. For every even power $k\geq4$, we exhibit an explicit lattice point in the Newton polytope of $a_{\delta_k}^k$ whose coefficient vanishes. The vanishing is obtained from a Dyson constant-term identity, proved using the finite-variable Jack scalar product and Macdonald's specialization formula. The key even-power construction and proof strategy arose from prompting with OpenAI Codex (GPT Sol 5.6 Extra High), a large language model; the complete transcript appears in the appendix. The authors subsequently checked and organized the argument. The accompanying Lean formalization is available at https://github.com/steven-le-thien/vandermonde-snp.

math.CO↗

arXiv2026

Data Augmentation: A Fourier Analysis Perspective

Data augmentation is a simple and model-agnostic approach for exploiting known invariances in learning problems. Given a group acting on the input space, one augments the training set with transformed copies of each sample. Because it exploits symmetries without modifying the underlying learning algorithm, data augmentation can be applied broadly across learning methods. However, this universality comes at a computational cost: when the group is large, full group-sized augmentation quickly becomes computationally infeasible. This raises a fundamental question: Can partial data augmentation achieve the same statistical benefits as full augmentation in terms of generalization and sample complexity? We develop a general framework for investigating this question using Fourier analysis and the representation theory of finite groups. We show that, for a broad class of classical learning problems, partial data augmentation based on a randomly sampled subset of group elements achieves the same minimax rates as full augmentation, up to an approximation error that vanishes as the subset size increases. Our results provide a theoretical explanation for why partial augmentation can retain the statistical benefits of full augmentation despite enforcing symmetry only approximately, and shed light on a recently raised question in learning with symmetries: whether statistically optimal learning under general group invariances can be achieved using computationally scalable methods. Moreover, we prove a complementary impossibility result: enforcing exact invariance via data augmentation requires averaging over the entire group, and cannot be achieved by any strict subset when the hypothesis space is sufficiently expressive. Together, these results provide a unified perspective on full and partial data augmentation, as well as exact and approximate symmetry enforcement.

cs.LG↗

arXiv2026

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.

cs.LG↗

arXiv2026

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.

cs.LG↗

arXiv2026

Achieving Approximate Symmetry Is Exponentially Easier than Exact Symmetry

Enforcing exact symmetry in machine learning models often yields significant gains in scientific applications, serving as a powerful inductive bias. However, recent work suggests that relying on approximate symmetry can offer greater flexibility and robustness. Despite promising empirical evidence, there has been little theoretical understanding, and in particular, a direct comparison between exact and approximate symmetry is missing from the literature. In this paper, we initiate this study by asking: What is the cost of enforcing exact versus approximate symmetry? To address this question, we introduce averaging complexity, a framework for quantifying the cost of enforcing symmetry via averaging. Our main result is an exponential separation: under standard conditions, exact symmetry requires linear averaging complexity, whereas approximate symmetry can be attained with only logarithmic complexity in the group size. To the best of our knowledge, this provides the first theoretical separation of these two cases, formally justifying why approximate symmetry may be preferable in practice. Beyond this, our tools and techniques may be of independent interest for the broader study of symmetries in machine learning.

cs.LG↗

arXiv2026

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.

cs.LG↗

arXiv2026

The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)

This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 with the goal of understanding how the MPS domains (Astronomy, Chemistry, Materials Research, Mathematical Sciences, and Physics) can best capitalize on, and contribute to, the future of AI. We present here a summary and snapshot of the MPS community's perspective, as of Spring/Summer 2025, in a rapidly developing field. The link between AI and MPS is becoming increasingly inextricable; now is a crucial moment to strengthen the link between AI and Science by pursuing a strategy that proactively and thoughtfully leverages the potential of AI for scientific discovery and optimizes opportunities to impact the development of AI by applying concepts from fundamental science. To achieve this, we propose activities and strategic priorities that: (1) enable AI+MPS research in both directions; (2) build up an interdisciplinary community of AI+MPS researchers; and (3) foster education and workforce development in AI for MPS researchers and students. We conclude with a summary of suggested priorities for funding agencies, educational institutions, and individual researchers to help position the MPS community to be a leader in, and take full advantage of, the transformative potential of AI+MPS.

cs.AI↗

arXiv2026

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.

cs.CV↗

arXiv2026

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.

math.CO↗

arXiv2025

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 exhibits 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.

cs.LG↗

arXiv2025

Priors in Time: Missing Inductive Biases for Language Model Interpretability

Recovering meaningful concepts from language model activations is a central aim of interpretability. While existing feature extraction methods aim to identify concepts that are independent directions, it is unclear if this assumption can capture the rich temporal structure of language. Specifically, via a Bayesian lens, we demonstrate that Sparse Autoencoders (SAEs) impose priors that assume independence of concepts across time, implying stationarity. Meanwhile, language model representations exhibit rich temporal dynamics, including systematic growth in conceptual dimensionality, context-dependent correlations, and pronounced non-stationarity, in direct conflict with the priors of SAEs. Taking inspiration from computational neuroscience, we introduce a new interpretability objective -- Temporal Feature Analysis -- which possesses a temporal inductive bias to decompose representations at a given time into two parts: a predictable component, which can be inferred from the context, and a residual component, which captures novel information unexplained by the context. Temporal Feature Analyzers correctly parse garden path sentences, identify event boundaries, and more broadly delineate abstract, slow-moving information from novel, fast-moving information, while existing SAEs show significant pitfalls in all the above tasks. Overall, our results underscore the need for inductive biases that match the data in designing robust interpretability tools.

cs.LG↗

arXiv2025

Iso-Riemannian Optimization on Learned Data Manifolds

We develop a theory of iso-Riemannian optimization for problems constrained to learned data manifolds, a setting in which classical Riemannian optimization - and Riemannian gradient descent in particular - can be poorly suited. That is, favorable Euclidean properties of an objective need not translate into geodesic convexity or L-smoothness, and the Riemannian gradient may provide an unsuitable search direction. We instead combine the manifold mappings induced by the iso-connection, whose geodesics have constant Euclidean speed, with the l2-projected Euclidean gradient, resulting in l2-projected gradient iso-Riemannian descent, in an attempt to alleviate these issues. We analyze this scheme from two complementary perspectives. First, we introduce iso-g-convexity and iso-L-smoothness, relate strong iso-g-convexity to a Polyak-Lojasiewicz-type condition, and establish general convergence guarantees. This function-based theory addresses the conditioning and search-direction issues that motivate our approach. Second, we introduce iso-monotonicity and iso-Lipschitzness for vector fields. However, while these notions yield analogous convergence results in one dimension and enable applications such as the computation of iso-Riemannian barycentres, the resulting theory need not extend meaningfully to higher dimensions. So unlike in the classical Levi-Civita setting, these function- and vector field-based perspectives need not be equivalent in the iso-Riemannian setting. Consequently, distinct extensions of classical Riemannian optimization lead to different assumptions and convergence guarantees. The theory developed here suggests that, for function optimization, the function-based perspective provides the more general, tractable and overall suitable framework, whereas the vector field perspective is naturally reserved for problems without a direct function-based formulation.

math.OC↗

arXiv2025

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.

cs.LG↗

arXiv2025

Bispectral OT: Dataset Comparison using Symmetry-Aware Optimal Transport

Optimal transport (OT) is a widely used technique in machine learning, graphics, and vision that aligns two distributions or datasets using their relative geometry. In symmetry-rich settings, however, OT alignments based solely on pairwise geometric distances between raw features can ignore the intrinsic coherence structure of the data. We introduce Bispectral Optimal Transport, a symmetry-aware extension of discrete OT that compares elements using their representation using the bispectrum, a group Fourier invariant that preserves all signal structure while removing only the variation due to group actions. Empirically, we demonstrate that the transport plans computed with Bispectral OT achieve greater class preservation accuracy than naive feature OT on benchmark datasets transformed with visual symmetries, improving the quality of meaningful correspondences that capture the underlying semantic label structure in the dataset while removing nuisance variation not affecting class or content.

cs.LG↗