Cristina García–Cardona

Chicago Y. Park, Michael T. McCann, Cristina Garcia-Cardona et al.

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.

Weijie Gan, Qiuchen Zhai, Michael Thompson McCann et al.

Ptychography is an imaging technique that captures multiple overlapping snapshots of a sample, illuminated coherently by a moving localized probe. The image recovery from ptychographic data is generally achieved via an iterative algorithm that solves a nonlinear phase retrieval problem derived from measured diffraction patterns. However, these iterative approaches have high computational cost. In this paper, we introduce PtychoDV, a novel deep model-based network designed for efficient, high-quality ptychographic image reconstruction. PtychoDV comprises a vision transformer that generates an initial image from the set of raw measurements, taking into consideration their mutual correlations. This is followed by a deep unrolling network that refines the initial image using learnable convolutional priors and the ptychography measurement model. Experimental results on simulated data demonstrate that PtychoDV is capable of outperforming existing deep learning methods for this problem, and significantly reduces computational cost compared to iterative methodologies, while maintaining competitive performance.

Andrew Salij, R. Seaton Ullberg, Megan C. Davis et al.

The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive chemical data and then fine-tuned with curated energetic materials datasets. This transfer-learning strategy extends the chemical language model capabilities beyond the pharmacological space in which they have been predominantly developed, offering a framework applicable to other data-spare discovery problems. Furthermore, we discuss the benefits of fragment-based molecular encodings for chemical language models, in particular in constructing synthetically accessible structures. Together, these advances provide a foundation for accelerating the design of next-generation energetic materials with demanding performance requirements.

Benjamin C. DiPrete, Rao V. Garimella, Cristina Garcia Cardona et al.

We present a novel AI-assisted method for decomposing (segmenting) planar CAD (computer-aided design) models into well shaped rectangular blocks as a proof-of-principle of a general decomposition method applicable to complex 2D and 3D CAD models. The decomposed blocks are required for generating good quality meshes (tilings of quadrilaterals or hexahedra) suitable for numerical simulations of physical systems governed by conservation laws. The problem of hexahedral mesh generation of general CAD models has vexed researchers for over 3 decades and analysts often spend more than 50% of the design-analysis cycle time decomposing complex models into simpler parts meshable by existing techniques. Our method uses reinforcement learning to train an agent to perform a series of optimal cuts on the CAD model that result in a good quality block decomposition. We show that the agent quickly learns an effective strategy for picking the location and direction of the cuts and maximizing its rewards as opposed to making random cuts. This paper is the first successful demonstration of an agent autonomously learning how to perform this block decomposition task effectively thereby holding the promise of a viable method to automate this challenging process.

Fan Jia, Yuhao Huang, Shih-Hsin Wang et al.

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.

Chicago Y. Park, Yuyang Hu, Michael T. McCann et al.

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.

Chicago Y. Park, Michael T. McCann, Cristina Garcia-Cardona et al.

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.

Gokul Bhusal, Yifei Lou, Cristina Garcia-Cardona et al.

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.

Cristina Garcia-Cardona, M. Giselle Fernández-Godino, Daniel O'Malley et al.

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.

Cristina Garcia-Cardona, Brendt Wohlberg

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.

Jialin Liu, Cristina Garcia-Cardona, Brendt Wohlberg et al.

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.

Jialin Liu, Cristina Garcia-Cardona, Brendt Wohlberg et al.

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.

Cristina Garcia-Cardona, Arjuna Flenner, Allon G. Percus

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.

Laura M. Smith, Kristina Lerman, Cristina Garcia-Cardona et al.

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.

Cristina Garcia-Cardona, Ekaterina Merkurjev, Andrea L. Bertozzi et al.

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.