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Soledad Villar

Publications and source records attributed to Soledad Villar.

At least 19 recordsLinked to original sources

$\mu$pscaling small models: Principled warm starts and hyperparameter transfer

Modern large-scale neural networks are often trained and released in multiple sizes to accommodate diverse inference budgets. To improve efficiency, recent work has explored model upscaling: initializing larger models from trained smaller ones to accelerate convergence. However, this method can be sensitive to hyperparameters that need to be tuned at the target upscaled model size, which is prohibitively costly to do directly. It remains unclear whether tuning hyperparameters on smaller models and extrapolating via scaling laws is sound in this setting. We address this with principled approaches to width-based upscaling and efficient hyperparameter tuning in this setting. Motivated by $\mu$P and any-dimensional architectures, we introduce a general upscaling method that, like Net2Net, copies and perturbs weights, but uses theoretically grounded, width-dependent scalings for the perturbation noise and optimizer hyperparameters. First, we prove that under zero perturbation, the upscaled model is functionally equivalent to the base model throughout training. Second, we extend the $\mu$P theory to enable infinite-width limit analysis and establish hyperparameter transfer for upscaled models, greatly reducing the tuning cost. We empirically demonstrate that this method is effective on realistic datasets and architectures.

cs.LG

Learning Rate Scaling across LoRA Ranks and Transfer to Full Finetuning

Low-Rank Adaptation (LoRA) is a standard tool for parameter-efficient finetuning of large models. While it induces a small memory footprint, its training dynamics can be surprisingly complex as they depend on several hyperparameters such as initialization, adapter rank, and learning rate. In particular, it is unclear how the optimal learning rate scales with adapter rank, which forces practitioners to re-tune the learning rate whenever the rank is changed. In this paper, we introduce Maximal-Update Adaptation ($\mu$A), a theoretical framework that characterizes how the "optimal" learning rate should scale with model width and adapter rank to produce stable, non-vanishing feature updates under standard configurations. $\mu$A is inspired from the Maximal-Update Parametrization ($\mu$P) in pretraining. Our analysis leverages techniques from hyperparameter transfer and reveals that the optimal learning rate exhibits different scaling patterns depending on initialization and LoRA scaling factor. Specifically, we identify two regimes: one where the optimal learning rate remains roughly invariant across ranks, and another where it scales inversely with rank. We further identify a configuration that allows learning rate transfer from LoRA to full finetuning, drastically reducing the cost of learning rate tuning for full finetuning. Experiments across language, vision, vision--language, image generation, and reinforcement learning tasks validate our scaling rules and show that learning rates tuned on LoRA transfer reliably to full finetuning.

cs.LG

Group Averaging for Physics Applications: Accuracy Improvements at Zero Training Cost

Many machine learning tasks in the natural sciences are precisely equivariant to particular symmetries. Nonetheless, equivariant methods are often not employed, perhaps because training is perceived to be challenging, or the symmetry is expected to be learned, or equivariant implementations are seen as hard to build. Group averaging is an available technique for these situations. It happens at test time; it can make any trained model precisely equivariant at a (often small) cost proportional to the size of the group; it places no requirements on model structure or training. It is known that, under mild conditions, the group-averaged model will have a provably better prediction accuracy than the original model. Here we show that an inexpensive group averaging can improve accuracy in practice. We take well-established benchmark machine learning models of differential equations in which certain symmetries ought to be obeyed. At evaluation time, we average the models over a small group of symmetries. Our experiments show that this procedure always decreases the average evaluation loss, with improvements of up to 37\% in terms of the VRMSE. The averaging produces visually better predictions for continuous dynamics. This short paper shows that, under certain common circumstances, there are no disadvantages to imposing exact symmetries; the ML4PS community should consider group averaging as a cheap and simple way to improve model accuracy.

cs.LG

Multi-View Graph Learning with Graph-Tuple

Graph Neural Networks (GNNs) typically scale with the number of graph edges, making them well suited for sparse graphs but less efficient on dense graphs, such as point clouds or molecular interactions. A common remedy is to sparsify the graph via similarity thresholding or distance pruning, but this forces an arbitrary choice of a single interaction scale and discards crucial information from other scales. To overcome this limitation, we introduce a multi-view graph-tuple framework. Instead of a single graph, our graph-tuple framework partitions the graph into disjoint subgraphs, capturing primary local interactions and weaker, long-range connections. We then learn multi-view representations from the graph-tuple via a heterogeneous message-passing architecture inspired by the theory of non-commuting operators, which we formally prove is strictly more expressive and guarantees a lower oracle risk compared to single-graph message-passing models. We instantiate our framework on two scientific domains: molecular property prediction from feature-scarce Coulomb matrices and cosmological parameter inference from geometric point clouds. On both applications, our multi-view graph-tuple models demonstrate better performance than single-graph baselines, highlighting the power and versatility of our multi-view approach.

cs.LG

If you can distinguish, you can express: Galois theory, Stone--Weierstrass, machine learning, and linguistics

This essay develops a parallel between the Fundamental Theorem of Galois Theory and the Stone--Weierstrass theorem: both can be viewed as assertions that tie the distinguishing power of a class of objects to their expressive power. We provide an elementary theorem connecting the relevant notions of "distinguishing power". We also discuss machine learning and data science contexts in which these theorems, and more generally the theme of links between distinguishing power and expressive power, appear. Finally, we discuss the same theme in the context of linguistics, where it appears as a foundational principle, and illustrate it with several examples.

math.HO

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

On Transferring Transferability: Towards a Theory for Size Generalization

Many modern learning tasks require models that can take inputs of varying sizes. Consequently, dimension-independent architectures have been proposed for domains where the inputs are graphs, sets, and point clouds. Recent work on graph neural networks has explored whether a model trained on low-dimensional data can transfer its performance to higher-dimensional inputs. We extend this body of work by introducing a general framework for transferability across dimensions. We show that transferability corresponds precisely to continuity in a limit space formed by identifying small problem instances with equivalent large ones. This identification is driven by the data and the learning task. We instantiate our framework on existing architectures, and implement the necessary changes to ensure their transferability. Finally, we provide design principles for designing new transferable models. Numerical experiments support our findings.

cs.LG

Towards Coordinate- and Dimension-Agnostic Machine Learning for Partial Differential Equations

The machine learning methods for data-driven identification of partial differential equations (PDEs) are typically defined for a given number of spatial dimensions and a choice of coordinates the data have been collected in. This dependence prevents the learned evolution equation from generalizing to other spaces. In this work, we reformulate the problem in terms of coordinate- and dimension-independent representations, paving the way toward what we call ``spatially liberated" PDE learning. To this end, we employ a machine learning approach to predict the evolution of scalar field systems expressed in the formalism of exterior calculus, which is coordinate-free and immediately generalizes to arbitrary dimensions by construction. We demonstrate the performance of this approach in the FitzHugh-Nagumo and Barkley reaction-diffusion models, as well as the Patlak-Keller-Segel model informed by in-situ chemotactic bacteria observations. We provide extensive numerical experiments that demonstrate that our approach allows for seamless transitions across various spatial contexts. We show that the field dynamics learned in one space can be used to make accurate predictions in other spaces with different dimensions, coordinate systems, boundary conditions, and curvatures.

cs.LG

Empirical Power Analysis of a Statistical Test to Quantify Gerrymandering

Gerrymandering is a pervasive problem within the US political system. In the past decade, methods based on Markov Chain Monte Carlo (MCMC) sampling and statistical outlier tests have been proposed to quantify gerrymandering and were used as evidence in several high-profile legal cases. We perform an empirical power analysis of one such hypothesis test from Chikina et al (2020). We generate a family of biased North Carolina congressional district maps using the 2012 and 2016 presidential elections and assess under which conditions the outlier test fails to flag them at the specified Type I error level. The power of the outlier test is found to be relatively stable across political parties, election years, lengths of the MCMC chain and effect sizes. The main effect on the power of the test is shown to be the choice of the bias metric. This is the first work that computationally verifies the power of statistical tests used in gerrymandering cases.

cs.CY

Graph neural networks and non-commuting operators

Graph neural networks (GNNs) provide state-of-the-art results in a wide variety of tasks which typically involve predicting features at the vertices of a graph. They are built from layers of graph convolutions which serve as a powerful inductive bias for describing the flow of information among the vertices. Often, more than one data modality is available. This work considers a setting in which several graphs have the same vertex set and a common vertex-level learning task. This generalizes standard GNN models to GNNs with several graph operators that do not commute. We may call this model graph-tuple neural networks (GtNN). In this work, we develop the mathematical theory to address the stability and transferability of GtNNs using properties of non-commuting non-expansive operators. We develop a limit theory of graphon-tuple neural networks and use it to prove a universal transferability theorem that guarantees that all graph-tuple neural networks are transferable on convergent graph-tuple sequences. In particular, there is no non-transferable energy under the convergence we consider here. Our theoretical results extend well-known transferability theorems for GNNs to the case of several simultaneous graphs (GtNNs) and provide a strict improvement on what is currently known even in the GNN case. We illustrate our theoretical results with simple experiments on synthetic and real-world data. To this end, we derive a training procedure that provably enforces the stability of the resulting model.

stat.ML

Thinner Latent Spaces: Detecting Dimension and Imposing Invariance with Conformal Autoencoders

Conformal Autoencoders are a neural network architecture that imposes orthogonality conditions between the gradients of latent variables to obtain disentangled representations of data. In this work we show that orthogonality relations within the latent layer of the network can be leveraged to infer the intrinsic dimensionality of nonlinear manifold data sets (locally characterized by the dimension of their tangent space), while simultaneously computing encoding and decoding (embedding) maps. We outline the relevant theory relying on differential geometry, and describe the corresponding gradient-descent optimization algorithm. The method is applied to several data sets and we highlight its applicability, advantages, and shortcomings. In addition, we demonstrate that the same computational technology can be used to build coordinate invariance to local group actions when defined only on a (reduced) submanifold of the embedding space.

cs.LG

Tensor learning with orthogonal, Lorentz, and symplectic symmetries

Tensors are a fundamental data structure for many scientific contexts, such as time series analysis, materials science, and physics, among many others. Improving our ability to produce and handle tensors is essential to efficiently address problems in these domains. In this paper, we show how to exploit the underlying symmetries of functions that map tensors to tensors. More concretely, we develop universally expressive equivariant machine learning architectures on tensors that exploit that, in many cases, these tensor functions are equivariant with respect to the diagonal action of the orthogonal, Lorentz, and/or symplectic groups. We showcase our results on three problems coming from material science, theoretical computer science, and time series analysis. For time series, we combine our method with the increasingly popular path signatures approach, which is also invariant with respect to reparameterizations. Our numerical experiments show that our equivariant models perform better than corresponding non-equivariant baselines.

stat.ML

Is machine learning good or bad for the natural sciences?

Machine learning (ML) methods are having a huge impact across all of the sciences. However, ML has a strong ontology - in which only the data exist - and a strong epistemology - in which a model is considered good if it performs well on held-out training data. These philosophies are in strong conflict with both standard practices and key philosophies in the natural sciences. Here we identify some locations for ML in the natural sciences at which the ontology and epistemology are valuable. For example, when an expressive machine learning model is used in a causal inference to represent the effects of confounders, such as foregrounds, backgrounds, or instrument calibration parameters, the model capacity and loose philosophy of ML can make the results more trustworthy. We also show that there are contexts in which the introduction of ML introduces strong, unwanted statistical biases. For one, when ML models are used to emulate physical (or first-principles) simulations, they amplify confirmation biases. For another, when expressive regressions are used to label datasets, those labels cannot be used in downstream joint or ensemble analyses without taking on uncontrolled biases. The question in the title is being asked of all of the natural sciences; that is, we are calling on the scientific communities to take a step back and consider the role and value of ML in their fields; the (partial) answers we give here come from the particular perspective of physics.

stat.ML

A Galois theorem for machine learning: Functions on symmetric matrices and point clouds via lightweight invariant features

In this work, we present a mathematical formulation for machine learning of (1) functions on symmetric matrices that are invariant with respect to the action of permutations by conjugation, and (2) functions on point clouds that are invariant with respect to rotations, reflections, and permutations of the points. To achieve this, we provide a general construction of generically separating invariant features using ideas inspired by Galois theory. We construct $O(n^2)$ invariant features derived from generators for the field of rational functions on $n\times n$ symmetric matrices that are invariant under joint permutations of rows and columns. We show that these invariant features can separate all distinct orbits of symmetric matrices except for a measure zero set; such features can be used to universally approximate invariant functions on almost all weighted graphs. For point clouds in a fixed dimension, we prove that the number of invariant features can be reduced, generically without losing expressivity, to $O(n)$, where $n$ is the number of points. We combine these invariant features with DeepSets to learn functions on symmetric matrices and point clouds with varying sizes. We empirically demonstrate the feasibility of our approach on molecule property regression and point cloud distance prediction.

cs.LG

Approximately Equivariant Graph Networks

Graph neural networks (GNNs) are commonly described as being permutation equivariant with respect to node relabeling in the graph. This symmetry of GNNs is often compared to the translation equivariance of Euclidean convolution neural networks (CNNs). However, these two symmetries are fundamentally different: The translation equivariance of CNNs corresponds to symmetries of the fixed domain acting on the image signals (sometimes known as active symmetries), whereas in GNNs any permutation acts on both the graph signals and the graph domain (sometimes described as passive symmetries). In this work, we focus on the active symmetries of GNNs, by considering a learning setting where signals are supported on a fixed graph. In this case, the natural symmetries of GNNs are the automorphisms of the graph. Since real-world graphs tend to be asymmetric, we relax the notion of symmetries by formalizing approximate symmetries via graph coarsening. We present a bias-variance formula that quantifies the tradeoff between the loss in expressivity and the gain in the regularity of the learned estimator, depending on the chosen symmetry group. To illustrate our approach, we conduct extensive experiments on image inpainting, traffic flow prediction, and human pose estimation with different choices of symmetries. We show theoretically and empirically that the best generalization performance can be achieved by choosing a suitably larger group than the graph automorphism, but smaller than the permutation group.

stat.ML

Structuring Representation Geometry with Rotationally Equivariant Contrastive Learning

Self-supervised learning converts raw perceptual data such as images to a compact space where simple Euclidean distances measure meaningful variations in data. In this paper, we extend this formulation by adding additional geometric structure to the embedding space by enforcing transformations of input space to correspond to simple (i.e., linear) transformations of embedding space. Specifically, in the contrastive learning setting, we introduce an equivariance objective and theoretically prove that its minima forces augmentations on input space to correspond to rotations on the spherical embedding space. We show that merely combining our equivariant loss with a non-collapse term results in non-trivial representations, without requiring invariance to data augmentations. Optimal performance is achieved by also encouraging approximate invariance, where input augmentations correspond to small rotations. Our method, CARE: Contrastive Augmentation-induced Rotational Equivariance, leads to improved performance on downstream tasks, and ensures sensitivity in embedding space to important variations in data (e.g., color) that standard contrastive methods do not achieve. Code is available at https://github.com/Sharut/CARE.

cs.LG

Fine-grained Expressivity of Graph Neural Networks

Numerous recent works have analyzed the expressive power of message-passing graph neural networks (MPNNs), primarily utilizing combinatorial techniques such as the $1$-dimensional Weisfeiler-Leman test ($1$-WL) for the graph isomorphism problem. However, the graph isomorphism objective is inherently binary, not giving insights into the degree of similarity between two given graphs. This work resolves this issue by considering continuous extensions of both $1$-WL and MPNNs to graphons. Concretely, we show that the continuous variant of $1$-WL delivers an accurate topological characterization of the expressive power of MPNNs on graphons, revealing which graphs these networks can distinguish and the level of difficulty in separating them. We identify the finest topology where MPNNs separate points and prove a universal approximation theorem. Consequently, we provide a theoretical framework for graph and graphon similarity combining various topological variants of classical characterizations of the $1$-WL. In particular, we characterize the expressive power of MPNNs in terms of the tree distance, which is a graph distance based on the concept of fractional isomorphisms, and substructure counts via tree homomorphisms, showing that these concepts have the same expressive power as the $1$-WL and MPNNs on graphons. Empirically, we validate our theoretical findings by showing that randomly initialized MPNNs, without training, exhibit competitive performance compared to their trained counterparts. Moreover, we evaluate different MPNN architectures based on their ability to preserve graph distances, highlighting the significance of our continuous $1$-WL test in understanding MPNNs' expressivity.

cs.LG

Equivariant geometric convolutions for emulation of dynamical systems

Machine learning methods are increasingly being employed as surrogate models in place of computationally expensive and slow numerical integrators for a bevy of applications in the natural sciences. However, while the laws of physics are relationships between scalars, vectors, and tensors that hold regardless of the frame of reference or chosen coordinate system, surrogate machine learning models are not coordinate-free by default. We enforce coordinate freedom by using geometric convolutions in three model architectures: a ResNet, a Dilated ResNet, and a UNet. In numerical experiments emulating 2D compressible Navier-Stokes, we see better accuracy and improved stability compared to baseline surrogate models in almost all cases. The ease of enforcing coordinate freedom without making major changes to the model architecture provides an exciting recipe for any CNN-based method applied to an appropriate class of problems

cs.LG