arXiv subjects

Rebecca Willett

Publications and source records attributed to Rebecca Willett.

At least 37 records · Page 2Linked to original sources

arXiv2025

Hierarchical Implicit Neural Emulators

Neural PDE solvers offer a powerful tool for modeling complex dynamical systems, but often struggle with error accumulation over long time horizons and maintaining stability and physical consistency. We introduce a multiscale implicit neural emulator that enhances long-term prediction accuracy by conditioning on a hierarchy of lower-dimensional future state representations. Drawing inspiration from the stability properties of numerical implicit time-stepping methods, our approach leverages predictions several steps ahead in time at increasing compression rates for next-timestep refinements. By actively adjusting the temporal downsampling ratios, our design enables the model to capture dynamics across multiple granularities and enforce long-range temporal coherence. Experiments on turbulent fluid dynamics show that our method achieves high short-term accuracy and produces long-term stable forecasts, significantly outperforming autoregressive baselines while adding minimal computational overhead.

cs.LG↗

arXiv2025

Assumption-free stability for ranking problems

In this work, we consider ranking problems among a finite set of candidates: for instance, selecting the top-$k$ items among a larger list of candidates or obtaining the full ranking of all items in the set. These problems are often unstable, in the sense that estimating a ranking from noisy data can exhibit high sensitivity to small perturbations. Concretely, if we use data to provide a score for each item (say, by aggregating preference data over a sample of users), then for two items with similar scores, small fluctuations in the data can alter the relative ranking of those items. Many existing theoretical results for ranking problems assume a separation condition to avoid this challenge, but real-world data often contains items whose scores are approximately tied, limiting the applicability of existing theory. To address this gap, we develop a new algorithmic stability framework for ranking problems, and propose two novel ranking operators for achieving stable ranking: the \emph{inflated top-$k$} for the top-$k$ selection problem and the \emph{inflated full ranking} for ranking the full list. To enable stability, each method allows for expressing some uncertainty in the output. For both of these two problems, our proposed methods provide guaranteed stability, with no assumptions on data distributions and no dependence on the total number of candidates to be ranked. Experiments on real-world data confirm that the proposed methods offer stability without compromising the informativeness of the output.

stat.ML↗

arXiv2025

Building a stable classifier with the inflated argmax

We propose a new framework for algorithmic stability in the context of multiclass classification. In practice, classification algorithms often operate by first assigning a continuous score (for instance, an estimated probability) to each possible label, then taking the maximizer -- i.e., selecting the class that has the highest score. A drawback of this type of approach is that it is inherently unstable, meaning that it is very sensitive to slight perturbations of the training data, since taking the maximizer is discontinuous. Motivated by this challenge, we propose a pipeline for constructing stable classifiers from data, using bagging (i.e., resampling and averaging) to produce stable continuous scores, and then using a stable relaxation of argmax, which we call the "inflated argmax," to convert these scores to a set of candidate labels. The resulting stability guarantee places no distributional assumptions on the data, does not depend on the number of classes or dimensionality of the covariates, and holds for any base classifier. Using a common benchmark data set, we demonstrate that the inflated argmax provides necessary protection against unstable classifiers, without loss of accuracy.

stat.ML↗

arXiv2025

Multi-Frequency Progressive Refinement for Learned Inverse Scattering

Interpreting scattered acoustic and electromagnetic wave patterns is a computational task that enables remote imaging in a number of important applications, including medical imaging, geophysical exploration, sonar and radar detection, and nondestructive testing of materials. However, accurately and stably recovering an inhomogeneous medium from far-field scattered wave measurements is a computationally difficult problem, due to the nonlinear and non-local nature of the forward scattering process. We design a neural network, called Multi-Frequency Inverse Scattering Network (MFISNet), and a training method to approximate the inverse map from far-field scattered wave measurements at multiple frequencies. We consider three variants of MFISNet, with the strongest performing variant inspired by the recursive linearization method--a commonly used technique for stably inverting scattered wavefield data--that progressively refines the estimate with higher frequency content. MFISNet outperforms past methods in regimes with high-contrast, heterogeneous large objects, and inhomogeneous unknown backgrounds.

physics.comp-ph↗

arXiv2025

ReLU Neural Networks with Linear Layers are Biased Towards Single- and Multi-Index Models

Neural networks often operate in the overparameterized regime, in which there are far more parameters than training samples, allowing the training data to be fit perfectly. That is, training the network effectively learns an interpolating function, and properties of the interpolant affect predictions the network will make on new samples. This manuscript explores how properties of such functions learned by neural networks of depth greater than two layers. Our framework considers a family of networks of varying depths that all have the same capacity but different representation costs. The representation cost of a function induced by a neural network architecture is the minimum sum of squared weights needed for the network to represent the function; it reflects the function space bias associated with the architecture. Our results show that adding additional linear layers to the input side of a shallow ReLU network yields a representation cost favoring functions with low mixed variation -- that is, it has limited variation in directions orthogonal to a low-dimensional subspace and can be well approximated by a single- or multi-index model. This bias occurs because minimizing the sum of squared weights of the linear layers is equivalent to minimizing a low-rank promoting Schatten quasi-norm of a single "virtual" weight matrix. Our experiments confirm this behavior in standard network training regimes. They additionally show that linear layers can improve generalization and the learned network is well-aligned with the true latent low-dimensional linear subspace when data is generated using a multi-index model.

cs.LG↗

arXiv2025

Quality Measures for Dynamic Graph Generative Models

Deep generative models have recently achieved significant success in modeling graph data, including dynamic graphs, where topology and features evolve over time. However, unlike in vision and natural language domains, evaluating generative models for dynamic graphs is challenging due to the difficulty of visualizing their output, making quantitative metrics essential. In this work, we develop a new quality metric for evaluating generative models of dynamic graphs. Current metrics for dynamic graphs typically involve discretizing the continuous-evolution of graphs into static snapshots and then applying conventional graph similarity measures. This approach has several limitations: (a) it models temporally related events as i.i.d. samples, failing to capture the non-uniform evolution of dynamic graphs; (b) it lacks a unified measure that is sensitive to both features and topology; (c) it fails to provide a scalar metric, requiring multiple metrics without clear superiority; and (d) it requires explicitly instantiating each static snapshot, leading to impractical runtime demands that hinder evaluation at scale. We propose a novel metric based on the \textit{Johnson-Lindenstrauss} lemma, applying random projections directly to dynamic graph data. This results in an expressive, scalar, and application-agnostic measure of dynamic graph similarity that overcomes the limitations of traditional methods. We also provide a comprehensive empirical evaluation of metrics for continuous-time dynamic graphs, demonstrating the effectiveness of our approach compared to existing methods. Our implementation is available at https://github.com/ryienh/jl-metric.

cs.LG↗

arXiv2025

Data Assimilation with Machine Learning Surrogate Models: A Case Study with FourCastNet

Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate FourCastNet, a weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 data. Our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.

eess.SP↗

arXiv2024

Nested Diffusion Models Using Hierarchical Latent Priors

We introduce nested diffusion models, an efficient and powerful hierarchical generative framework that substantially enhances the generation quality of diffusion models, particularly for images of complex scenes. Our approach employs a series of diffusion models to progressively generate latent variables at different semantic levels. Each model in this series is conditioned on the output of the preceding higher-level models, culminating in image generation. Hierarchical latent variables guide the generation process along predefined semantic pathways, allowing our approach to capture intricate structural details while significantly improving image quality. To construct these latent variables, we leverage a pre-trained visual encoder, which learns strong semantic visual representations, and modulate its capacity via dimensionality reduction and noise injection. Across multiple datasets, our system demonstrates significant enhancements in image quality for both unconditional and class/text conditional generation. Moreover, our unconditional generation system substantially outperforms the baseline conditional system. These advancements incur minimal computational overhead as the more abstract levels of our hierarchy work with lower-dimensional representations.

cs.CV↗

arXiv2024

Embed and Emulate: Contrastive representations for simulation-based inference

Scientific modeling and engineering applications rely heavily on parameter estimation methods to fit physical models and calibrate numerical simulations using real-world measurements. In the absence of analytic statistical models with tractable likelihoods, modern simulation-based inference (SBI) methods first use a numerical simulator to generate a dataset of parameters and simulated outputs. This dataset is then used to approximate the likelihood and estimate the system parameters given observation data. Several SBI methods employ machine learning emulators to accelerate data generation and parameter estimation. However, applying these approaches to high-dimensional physical systems remains challenging due to the cost and complexity of training high-dimensional emulators. This paper introduces Embed and Emulate (E&E): a new SBI method based on contrastive learning that efficiently handles high-dimensional data and complex, multimodal parameter posteriors. E&E learns a low-dimensional latent embedding of the data (i.e., a summary statistic) and a corresponding fast emulator in the latent space, eliminating the need to run expensive simulations or a high dimensional emulator during inference. We illustrate the theoretical properties of the learned latent space through a synthetic experiment and demonstrate superior performance over existing methods in a realistic, non-identifiable parameter estimation task using the high-dimensional, chaotic Lorenz 96 system.

cs.LG↗

arXiv2024

Beyond Ensemble Averages: Leveraging Climate Model Ensembles for Subseasonal Forecasting

Producing high-quality forecasts of key climate variables, such as temperature and precipitation, on subseasonal time scales has long been a gap in operational forecasting. This study explores an application of machine learning (ML) models as post-processing tools for subseasonal forecasting. Lagged numerical ensemble forecasts (i.e., an ensemble where the members have different initialization dates) and observational data, including relative humidity, pressure at sea level, and geopotential height, are incorporated into various ML methods to predict monthly average precipitation and two-meter temperature two weeks in advance for the continental United States. For regression, quantile regression, and tercile classification tasks, we consider using linear models, random forests, convolutional neural networks, and stacked models (a multi-model approach based on the prediction of the individual ML models). Unlike previous ML approaches that often use ensemble mean alone, we leverage information embedded in the ensemble forecasts to enhance prediction accuracy. Additionally, we investigate extreme event predictions that are crucial for planning and mitigation efforts. Considering ensemble members as a collection of spatial forecasts, we explore different approaches to using spatial information. Trade-offs between different approaches may be mitigated with model stacking. Our proposed models outperform standard baselines such as climatological forecasts and ensemble means. In addition, we investigate feature importance, trade-offs between using the full ensemble or only the ensemble mean, and different modes of accounting for spatial variability.

cs.LG↗

arXiv2024

Nonlinear tomographic reconstruction via nonsmooth optimization

We study iterative signal reconstruction in computed tomography (CT), wherein measurements are produced by a linear transformation of the unknown signal followed by an exponential nonlinear map. Approaches based on pre-processing the data with a log transform and then solving the resulting linear inverse problem are tempting since they are amenable to convex optimization methods; however, such methods perform poorly when the underlying image has high dynamic range, as in X-ray imaging of tissue with embedded metal. We show that a suitably initialized subgradient method applied to a natural nonsmooth, nonconvex loss function produces iterates that converge to the unknown signal of interest at a geometric rate under the statistical model proposed by Fridovich-Keil et al. (arXiv:2310.03956). Our recovery program enjoys improved conditioning compared to the formulation proposed by the latter work, enabling faster iterative reconstruction from substantially fewer samples.

math.OC↗

arXiv2024

Deep Stochastic Mechanics

This paper introduces a novel deep-learning-based approach for numerical simulation of a time-evolving Schrödinger equation inspired by stochastic mechanics and generative diffusion models. Unlike existing approaches, which exhibit computational complexity that scales exponentially in the problem dimension, our method allows us to adapt to the latent low-dimensional structure of the wave function by sampling from the Markovian diffusion. Depending on the latent dimension, our method may have far lower computational complexity in higher dimensions. Moreover, we propose novel equations for stochastic quantum mechanics, resulting in quadratic computational complexity with respect to the number of dimensions. Numerical simulations verify our theoretical findings and show a significant advantage of our method compared to other deep-learning-based approaches used for quantum mechanics.

cs.LG↗

arXiv2024

Stability via resampling: statistical problems beyond the real line

Model averaging techniques based on resampling methods (such as bootstrapping or subsampling) have been utilized across many areas of statistics, often with the explicit goal of promoting stability in the resulting output. We provide a general, finite-sample theoretical result guaranteeing the stability of bagging when applied to algorithms that return outputs in a general space, so that the output is not necessarily a real-valued -- for example, an algorithm that estimates a vector of weights or a density function. We empirically assess the stability of bagging on synthetic and real-world data for a range of problem settings, including causal inference, nonparametric regression, and Bayesian model selection.

math.ST↗

arXiv2024

Bagging Provides Assumption-free Stability

Bagging is an important technique for stabilizing machine learning models. In this paper, we derive a finite-sample guarantee on the stability of bagging for any model. Our result places no assumptions on the distribution of the data, on the properties of the base algorithm, or on the dimensionality of the covariates. Our guarantee applies to many variants of bagging and is optimal up to a constant. Empirical results validate our findings, showing that bagging successfully stabilizes even highly unstable base algorithms.

stat.ML↗

arXiv2024

Training neural operators to preserve invariant measures of chaotic attractors

Chaotic systems make long-horizon forecasts difficult because small perturbations in initial conditions cause trajectories to diverge at an exponential rate. In this setting, neural operators trained to minimize squared error losses, while capable of accurate short-term forecasts, often fail to reproduce statistical or structural properties of the dynamics over longer time horizons and can yield degenerate results. In this paper, we propose an alternative framework designed to preserve invariant measures of chaotic attractors that characterize the time-invariant statistical properties of the dynamics. Specifically, in the multi-environment setting (where each sample trajectory is governed by slightly different dynamics), we consider two novel approaches to training with noisy data. First, we propose a loss based on the optimal transport distance between the observed dynamics and the neural operator outputs. This approach requires expert knowledge of the underlying physics to determine what statistical features should be included in the optimal transport loss. Second, we show that a contrastive learning framework, which does not require any specialized prior knowledge, can preserve statistical properties of the dynamics nearly as well as the optimal transport approach. On a variety of chaotic systems, our method is shown empirically to preserve invariant measures of chaotic attractors.

cs.LG↗

arXiv2024

Integrating Uncertainty Awareness into Conformalized Quantile Regression

Conformalized Quantile Regression (CQR) is a recently proposed method for constructing prediction intervals for a response $Y$ given covariates $X$, without making distributional assumptions. However, existing constructions of CQR can be ineffective for problems where the quantile regressors perform better in certain parts of the feature space than others. The reason is that the prediction intervals of CQR do not distinguish between two forms of uncertainty: first, the variability of the conditional distribution of $Y$ given $X$ (i.e., aleatoric uncertainty), and second, our uncertainty in estimating this conditional distribution (i.e., epistemic uncertainty). This can lead to intervals that are overly narrow in regions where epistemic uncertainty is high. To address this, we propose a new variant of the CQR methodology, Uncertainty-Aware CQR (UACQR), that explicitly separates these two sources of uncertainty to adjust quantile regressors differentially across the feature space. Compared to CQR, our methods enjoy the same distribution-free theoretical coverage guarantees, while demonstrating in our experiments stronger conditional coverage properties in simulated settings and real-world data sets alike.

stat.ME↗

arXiv2024

Depth Separation in Norm-Bounded Infinite-Width Neural Networks

We study depth separation in infinite-width neural networks, where complexity is controlled by the overall squared $\ell_2$-norm of the weights (sum of squares of all weights in the network). Whereas previous depth separation results focused on separation in terms of width, such results do not give insight into whether depth determines if it is possible to learn a network that generalizes well even when the network width is unbounded. Here, we study separation in terms of the sample complexity required for learnability. Specifically, we show that there are functions that are learnable with sample complexity polynomial in the input dimension by norm-controlled depth-3 ReLU networks, yet are not learnable with sub-exponential sample complexity by norm-controlled depth-2 ReLU networks (with any value for the norm). We also show that a similar statement in the reverse direction is not possible: any function learnable with polynomial sample complexity by a norm-controlled depth-2 ReLU network with infinite width is also learnable with polynomial sample complexity by a norm-controlled depth-3 ReLU network.

cs.LG↗

arXiv2023

Rotation-Invariant Random Features Provide a Strong Baseline for Machine Learning on 3D Point Clouds

Rotational invariance is a popular inductive bias used by many fields in machine learning, such as computer vision and machine learning for quantum chemistry. Rotation-invariant machine learning methods set the state of the art for many tasks, including molecular property prediction and 3D shape classification. These methods generally either rely on task-specific rotation-invariant features, or they use general-purpose deep neural networks which are complicated to design and train. However, it is unclear whether the success of these methods is primarily due to the rotation invariance or the deep neural networks. To address this question, we suggest a simple and general-purpose method for learning rotation-invariant functions of three-dimensional point cloud data using a random features approach. Specifically, we extend the random features method of Rahimi & Recht 2007 by deriving a version that is invariant to three-dimensional rotations and showing that it is fast to evaluate on point cloud data. We show through experiments that our method matches or outperforms the performance of general-purpose rotation-invariant neural networks on standard molecular property prediction benchmark datasets QM7 and QM9. We also show that our method is general-purpose and provides a rotation-invariant baseline on the ModelNet40 shape classification task. Finally, we show that our method has an order of magnitude smaller prediction latency than competing kernel methods.

cs.CV↗