arXiv subjects

Cristina Garcia-Cardona

Publications and source records attributed to Cristina Garcia-Cardona.

18 recordsLinked to original sources

arXiv2026

Wasserstein Gradient Flows and Forward-Only Diffusion Are Not Enough for Multimodal Sampling

There has been a proliferation of sampling algorithms based on Wasserstein gradient flows (WGF) and forward-only diffusion processes (FODP), often accompanied by theoretical guarantees of exponentially fast convergence to the target distribution. These guarantees are frequently interpreted as evidence that such methods can efficiently sample complex multimodal distributions, often supported by empirical results. In this work, we argue that this interpretation is fundamentally misleading. By invoking the Jordan-Kinderlehrer-Otto (JKO) scheme and Otto calculus, we establish that the canonical WGF sampling dynamics and overdamped forward diffusion share the same density evolution and therefore inherit the same metastability and slow-mixing phenomena long understood in nonequilibrium statistical physics. We analyze this family of samplers using two complementary tools -- spectral analysis and mean first-passage time (MFPT) analysis -- and show that well-separated multimodality can induce exponentially long mixing times associated with small spectral gaps and rare inter-mode transitions. For the commonly adopted log-linear annealing schedule studied here, we find that introducing intermediate distributions does not remove the exponential scaling of the total transport time. The limitation is structural rather than implementation-specific: purely local, gradient-driven transport mechanisms can require exponentially long times to transport probability mass across well-separated modes. We argue that this represents a fundamental limitation of WGF- and FODP-based sampling in their standard forms, and motivates future development of fundamentally nonlocal mechanisms for efficient multimodal sampling.

stat.ML↗

arXiv2026

Stochastic Generative Plug-and-Play Priors

Plug-and-play (PnP) methods are widely used for solving imaging inverse problems by incorporating a denoiser into optimization algorithms. Score-based diffusion models (SBDMs) have recently demonstrated strong generative performance through a denoiser trained across a wide range of noise levels. Despite their shared reliance on denoisers, it remains unclear how to systematically use SBDMs as priors within the PnP framework without relying on reverse diffusion sampling. In this paper, we establish a score-based interpretation of PnP that justifies using pretrained SBDMs directly within PnP algorithms. Building on this connection, we introduce a stochastic generative PnP (SGPnP) framework that injects noise to better leverage the expressive generative SBDM priors, thereby improving robustness in severely ill-posed inverse problems. We provide a new theory showing that this noise injection induces optimization on a Gaussian-smoothed objective and promotes escape from strict saddle points. Experiments on challenging inverse tasks, such as multi-coil MRI reconstruction and large-mask natural image inpainting, demonstrate consistent improvement over conventional PnP methods and achieve performance competitive with diffusion-based solvers.

cs.CV↗

arXiv2025

Plug-and-Play Image Restoration with Flow Matching: A Continuous Viewpoint

Flow matching-based generative models have been integrated into the plug-and-play image restoration framework, and the resulting plug-and-play flow matching (PnP-Flow) model has achieved some remarkable empirical success for image restoration. However, the theoretical understanding of PnP-Flow lags its empirical success. In this paper, we derive a continuous limit for PnP-Flow, resulting in a stochastic differential equation (SDE) surrogate model of PnP-Flow. The SDE model provides two particular insights to improve PnP-Flow for image restoration: (1) It enables us to quantify the error for image restoration, informing us to improve step scheduling and regularize the Lipschitz constant of the neural network-parameterized vector field for error reduction. (2) It informs us to accelerate off-the-shelf PnP-Flow models via extrapolation, resulting in a rescaled version of the proposed SDE model. We validate the efficacy of the SDE-informed improved PnP-Flow using several benchmark tasks, including image denoising, deblurring, super-resolution, and inpainting. Numerical results show that our method significantly outperforms the baseline PnP-Flow and other state-of-the-art approaches, achieving superior performance across evaluation metrics.

cs.CV↗

arXiv2025

Deep Parameter Interpolation for Scalar Conditioning

We propose deep parameter interpolation (DPI), a general-purpose method for transforming an existing deep neural network architecture into one that accepts an additional scalar input. Recent deep generative models, including diffusion models and flow matching, employ a single neural network to learn a time- or noise level-dependent vector field. Designing a network architecture to accurately represent this vector field is challenging because the network must integrate information from two different sources: a high-dimensional vector (usually an image) and a scalar. Common approaches either encode the scalar as an additional image input or combine scalar and vector information in specific network components, which restricts architecture choices. Instead, we propose to maintain two learnable parameter sets within a single network and to introduce the scalar dependency by dynamically interpolating between the parameter sets based on the scalar value during training and sampling. DPI is a simple, architecture-agnostic method for adding scalar dependence to a neural network. We demonstrate that our method improves denoising performance and enhances sample quality for both diffusion and flow matching models, while achieving computational efficiency comparable to standard scalar conditioning techniques. Code is available at https://github.com/wustl-cig/parameter_interpolation.

eess.IV↗

arXiv2025

Random Walks with Tweedie: A Unified View of Score-Based Diffusion Models

We present a concise derivation for several influential score-based diffusion models that relies on only a few textbook results. Diffusion models have recently emerged as powerful tools for generating realistic, synthetic signals -- particularly natural images -- and often play a role in state-of-the-art algorithms for inverse problems in image processing. While these algorithms are often surprisingly simple, the theory behind them is not, and multiple complex theoretical justifications exist in the literature. Here, we provide a simple and largely self-contained theoretical justification for score-based diffusion models that is targeted towards the signal processing community. This approach leads to generic algorithmic templates for training and generating samples with diffusion models. We show that several influential diffusion models correspond to particular choices within these templates and demonstrate that alternative, more straightforward algorithmic choices can provide comparable results. This approach has the added benefit of enabling conditional sampling without any likelihood approximation.

cs.CV↗

arXiv2025

An Active Learning-Based Streaming Pipeline for Reduced Data Training of Structure Finding Models in Neutron Diffractometry

Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for machine learning models trained on simulated neutron scattering patterns to significantly speed up these tasks have been reported recently. However, the amount of simulated data needed to train these models grows exponentially with the number of structural parameters to be predicted and poses a significant computational challenge. To overcome this challenge, we introduce a novel batch-mode active learning (AL) policy that uses uncertainty sampling to simulate training data drawn from a probability distribution that prefers labelled examples about which the model is least certain. We confirm its efficacy in training the same models with about 75% less training data while improving the accuracy. We then discuss the design of an efficient stream-based training workflow that uses this AL policy and present a performance study on two heterogeneous platforms to demonstrate that, compared with a conventional training workflow, the streaming workflow delivers about 20% shorter training time without any loss of accuracy.

cs.LG↗

arXiv2025

A General Framework for Group Sparsity in Hyperspectral Unmixing Using Endmember Bundles

Due to low spatial resolution, hyperspectral data often consists of mixtures of contributions from multiple materials. This limitation motivates the task of hyperspectral unmixing (HU), a fundamental problem in hyperspectral imaging. HU aims to identify the spectral signatures (\textit{endmembers}) of the materials present in an observed scene, along with their relative proportions (\textit{fractional abundance}) in each pixel. A major challenge lies in the class variability in materials, which hinders accurate representation by a single spectral signature, as assumed in the conventional linear mixing model. Moreover, To address this issue, we propose using group sparsity after representing each material with a set of spectral signatures, known as endmember bundles, where each group corresponds to a specific material. In particular, we develop a bundle-based framework that can enforce either inter-group sparsity or sparsity within and across groups (SWAG) on the abundance coefficients. Furthermore, our framework offers the flexibility to incorporate a variety of sparsity-promoting penalties, among which the transformed $\ell_1$ (TL1) penalty is a novel regularization in the HU literature. Extensive experiments conducted on both synthetic and real hyperspectral data demonstrate the effectiveness and superiority of the proposed approaches.

cs.CV↗

arXiv2025

Benchmarking community drug response prediction models: datasets, models, tools, and metrics for cross-dataset generalization analysis

Deep learning (DL) and machine learning (ML) models have shown promise in drug response prediction (DRP), yet their ability to generalize across datasets remains an open question, raising concerns about their real-world applicability. Due to the lack of standardized benchmarking approaches, model evaluations and comparisons often rely on inconsistent datasets and evaluation criteria, making it difficult to assess true predictive capabilities. In this work, we introduce a benchmarking framework for evaluating cross-dataset prediction generalization in DRP models. Our framework incorporates five publicly available drug screening datasets, six standardized DRP models, and a scalable workflow for systematic evaluation. To assess model generalization, we introduce a set of evaluation metrics that quantify both absolute performance (e.g., predictive accuracy across datasets) and relative performance (e.g., performance drop compared to within-dataset results), enabling a more comprehensive assessment of model transferability. Our results reveal substantial performance drops when models are tested on unseen datasets, underscoring the importance of rigorous generalization assessments. While several models demonstrate relatively strong cross-dataset generalization, no single model consistently outperforms across all datasets. Furthermore, we identify CTRPv2 as the most effective source dataset for training, yielding higher generalization scores across target datasets. By sharing this standardized evaluation framework with the community, our study aims to establish a rigorous foundation for model comparison, and accelerate the development of robust DRP models for real-world applications.

cs.LG↗

arXiv2024

Plug-and-Play Priors as a Score-Based Method

Plug-and-play (PnP) methods are extensively used for solving imaging inverse problems by integrating physical measurement models with pre-trained deep denoisers as priors. Score-based diffusion models (SBMs) have recently emerged as a powerful framework for image generation by training deep denoisers to represent the score of the image prior. While both PnP and SBMs use deep denoisers, the score-based nature of PnP is unexplored in the literature due to its distinct origins rooted in proximal optimization. This letter introduces a novel view of PnP as a score-based method, a perspective that enables the re-use of powerful SBMs within classical PnP algorithms without retraining. We present a set of mathematical relationships for adapting popular SBMs as priors within PnP. We show that this approach enables a direct comparison between PnP and SBM-based reconstruction methods using the same neural network as the prior. Code is available at https://github.com/wustl-cig/score_pnp.

eess.IV↗

arXiv2021

Uncertainty Bounds for Multivariate Machine Learning Predictions on High-Strain Brittle Fracture

Simulation of the crack network evolution on high strain rate impact experiments performed in brittle materials is very compute-intensive. The cost increases even more if multiple simulations are needed to account for the randomness in crack length, location, and orientation, which is inherently found in real-world materials. Constructing a machine learning emulator can make the process faster by orders of magnitude. There has been little work, however, on assessing the error associated with their predictions. Estimating these errors is imperative for meaningful overall uncertainty quantification. In this work, we extend the heteroscedastic uncertainty estimates to bound a multiple output machine learning emulator. We find that the response prediction is accurate within its predicted errors, but with a somewhat conservative estimate of uncertainty.

cond-mat.mtrl-sci↗

arXiv2021

A cross-study analysis of drug response prediction in cancer cell lines

To enable personalized cancer treatment, machine learning models have been developed to predict drug response as a function of tumor and drug features. However, most algorithm development efforts have relied on cross validation within a single study to assess model accuracy. While an essential first step, cross validation within a biological data set typically provides an overly optimistic estimate of the prediction performance on independent test sets. To provide a more rigorous assessment of model generalizability between different studies, we use machine learning to analyze five publicly available cell line-based data sets: NCI60, CTRP, GDSC, CCLE and gCSI. Based on observed experimental variability across studies, we explore estimates of prediction upper bounds. We report performance results of a variety of machine learning models, with a multitasking deep neural network achieving the best cross-study generalizability. By multiple measures, models trained on CTRP yield the most accurate predictions on the remaining testing data, and gCSI is the most predictable among the cell line data sets included in this study. With these experiments and further simulations on partial data, two lessons emerge: (1) differences in viability assays can limit model generalizability across studies, and (2) drug diversity, more than tumor diversity, is crucial for raising model generalizability in preclinical screening.

q-bio.QM↗

arXiv2018

Convolutional Dictionary Learning: A Comparative Review and New Algorithms

Convolutional sparse representations are a form of sparse representation with a dictionary that has a structure that is equivalent to convolution with a set of linear filters. While effective algorithms have recently been developed for the convolutional sparse coding problem, the corresponding dictionary learning problem is substantially more challenging. Furthermore, although a number of different approaches have been proposed, the absence of thorough comparisons between them makes it difficult to determine which of them represents the current state of the art. The present work both addresses this deficiency and proposes some new approaches that outperform existing ones in certain contexts. A thorough set of performance comparisons indicates a very wide range of performance differences among the existing and proposed methods, and clearly identifies those that are the most effective.

cs.LG↗

arXiv2018

First and Second Order Methods for Online Convolutional Dictionary Learning

Convolutional sparse representations are a form of sparse representation with a structured, translation invariant dictionary. Most convolutional dictionary learning algorithms to date operate in batch mode, requiring simultaneous access to all training images during the learning process, which results in very high memory usage and severely limits the training data that can be used. Very recently, however, a number of authors have considered the design of online convolutional dictionary learning algorithms that offer far better scaling of memory and computational cost with training set size than batch methods. This paper extends our prior work, improving a number of aspects of our previous algorithm; proposing an entirely new one, with better performance, and that supports the inclusion of a spatial mask for learning from incomplete data; and providing a rigorous theoretical analysis of these methods.

cs.LG↗

arXiv2017

Online Convolutional Dictionary Learning

While a number of different algorithms have recently been proposed for convolutional dictionary learning, this remains an expensive problem. The single biggest impediment to learning from large training sets is the memory requirements, which grow at least linearly with the size of the training set since all existing methods are batch algorithms. The work reported here addresses this limitation by extending online dictionary learning ideas to the convolutional context.

cs.LG↗

arXiv2014

Multiclass Data Segmentation using Diffuse Interface Methods on Graphs

We present two graph-based algorithms for multiclass segmentation of high-dimensional data. The algorithms use a diffuse interface model based on the Ginzburg-Landau functional, related to total variation compressed sensing and image processing. A multiclass extension is introduced using the Gibbs simplex, with the functional's double-well potential modified to handle the multiclass case. The first algorithm minimizes the functional using a convex splitting numerical scheme. The second algorithm is a uses a graph adaptation of the classical numerical Merriman-Bence-Osher (MBO) scheme, which alternates between diffusion and thresholding. We demonstrate the performance of both algorithms experimentally on synthetic data, grayscale and color images, and several benchmark data sets such as MNIST, COIL and WebKB. We also make use of fast numerical solvers for finding the eigenvectors and eigenvalues of the graph Laplacian, and take advantage of the sparsity of the matrix. Experiments indicate that the results are competitive with or better than the current state-of-the-art multiclass segmentation algorithms.

stat.ML↗

arXiv2013

Spectral Clustering with Epidemic Diffusion

Spectral clustering is widely used to partition graphs into distinct modules or communities. Existing methods for spectral clustering use the eigenvalues and eigenvectors of the graph Laplacian, an operator that is closely associated with random walks on graphs. We propose a new spectral partitioning method that exploits the properties of epidemic diffusion. An epidemic is a dynamic process that, unlike the random walk, simultaneously transitions to all the neighbors of a given node. We show that the replicator, an operator describing epidemic diffusion, is equivalent to the symmetric normalized Laplacian of a reweighted graph with edges reweighted by the eigenvector centralities of their incident nodes. Thus, more weight is given to edges connecting more central nodes. We describe a method that partitions the nodes based on the componentwise ratio of the replicator's second eigenvector to the first, and compare its performance to traditional spectral clustering techniques on synthetic graphs with known community structure. We demonstrate that the replicator gives preference to dense, clique-like structures, enabling it to more effectively discover communities that may be obscured by dense intercommunity linking.

cs.SI↗

arXiv2013

Multiclass Semi-Supervised Learning on Graphs using Ginzburg-Landau Functional Minimization

We present a graph-based variational algorithm for classification of high-dimensional data, generalizing the binary diffuse interface model to the case of multiple classes. Motivated by total variation techniques, the method involves minimizing an energy functional made up of three terms. The first two terms promote a stepwise continuous classification function with sharp transitions between classes, while preserving symmetry among the class labels. The third term is a data fidelity term, allowing us to incorporate prior information into the model in a semi-supervised framework. The performance of the algorithm on synthetic data, as well as on the COIL and MNIST benchmark datasets, is competitive with state-of-the-art graph-based multiclass segmentation methods.

stat.ML↗

arXiv2012

Multiclass Diffuse Interface Models for Semi-Supervised Learning on Graphs

We present a graph-based variational algorithm for multiclass classification of high-dimensional data, motivated by total variation techniques. The energy functional is based on a diffuse interface model with a periodic potential. We augment the model by introducing an alternative measure of smoothness that preserves symmetry among the class labels. Through this modification of the standard Laplacian, we construct an efficient multiclass method that allows for sharp transitions between classes. The experimental results demonstrate that our approach is competitive with the state of the art among other graph-based algorithms.

stat.ML↗