Benchmarking learned algorithms for computed tomography image reconstruction tasks

Computed tomography (CT) is a widely used non-invasive diagnostic method in various fields, and recent advances in deep learning have led to significant progress in CT image reconstruction. However, the lack of large-scale, open-access datasets has hindered the comparison of different types of learned methods. To address this gap, we use the 2DeteCT dataset, a real-world experimental computed tomography dataset, for benchmarking machine learning based CT image reconstruction algorithms. We categorize these methods into post-processing networks, learned/unrolled iterative methods, learned regularizer methods, and plug-and-play methods, and provide a pipeline for easy implementation and evaluation. Using key performance metrics, including SSIM and PSNR, our benchmarking results showcase the effectiveness of various algorithms on tasks such as full data reconstruction, limited-angle reconstruction, sparse-angle reconstruction, low-dose reconstruction, and beam-hardening corrected reconstruction. With this benchmarking study, we provide an evaluation of a range of algorithms representative for different categories of learned reconstruction methods on a recently published dataset of real-world experimental CT measurements. The reproducible setup of methods and CT image reconstruction tasks in an open-source toolbox enables straightforward addition and comparison of new methods later on. The toolbox also provides the option to load the 2DeteCT dataset differently for extensions to other problems and different CT reconstruction tasks.

Training Data Reconstruction: Privacy due to Uncertainty?

Being able to reconstruct training data from the parameters of a neural network is a major privacy concern. Previous works have shown that reconstructing training data, under certain circumstances, is possible. In this work, we analyse such reconstructions empirically and propose a new formulation of the reconstruction as a solution to a bilevel optimisation problem. We demonstrate that our formulation as well as previous approaches highly depend on the initialisation of the training images $x$ to reconstruct. In particular, we show that a random initialisation of $x$ can lead to reconstructions that resemble valid training samples while not being part of the actual training dataset. Thus, our experiments on affine and one-hidden layer networks suggest that when reconstructing natural images, yet an adversary cannot identify whether reconstructed images have indeed been part of the set of training samples.

Towards Graph Foundation Models: A Study on the Generalization of Positional and Structural Encodings

Recent advances in integrating positional and structural encodings (PSEs) into graph neural networks (GNNs) have significantly enhanced their performance across various graph learning tasks. However, the general applicability of these encodings and their potential to serve as foundational representations for graphs remain uncertain. This paper investigates the fine-tuning efficiency, scalability with sample size, and generalization capability of learnable PSEs across diverse graph datasets. Specifically, we evaluate their potential as universal pre-trained models that can be easily adapted to new tasks with minimal fine-tuning and limited data. Furthermore, we assess the expressivity of the learned representations, particularly, when used to augment downstream GNNs. We demonstrate through extensive benchmarking and empirical analysis that PSEs generally enhance downstream models. However, some datasets may require specific PSE-augmentations to achieve optimal performance. Nevertheless, our findings highlight their significant potential to become integral components of future graph foundation models. We provide new insights into the strengths and limitations of PSEs, contributing to the broader discourse on foundation models in graph learning.

You KAN Do It in a Single Shot: Plug-and-Play Methods with Single-Instance Priors

The use of Plug-and-Play (PnP) methods has become a central approach for solving inverse problems, with denoisers serving as regularising priors that guide optimisation towards a clean solution. In this work, we introduce KAN-PnP, an optimisation framework that incorporates Kolmogorov-Arnold Networks (KANs) as denoisers within the Plug-and-Play (PnP) paradigm. KAN-PnP is specifically designed to solve inverse problems with single-instance priors, where only a single noisy observation is available, eliminating the need for large datasets typically required by traditional denoising methods. We show that KANs, based on the Kolmogorov-Arnold representation theorem, serve effectively as priors in such settings, providing a robust approach to denoising. We prove that the KAN denoiser is Lipschitz continuous, ensuring stability and convergence in optimisation algorithms like PnP-ADMM, even in the context of single-shot learning. Additionally, we provide theoretical guarantees for KAN-PnP, demonstrating its convergence under key conditions: the convexity of the data fidelity term, Lipschitz continuity of the denoiser, and boundedness of the regularisation functional. These conditions are crucial for stable and reliable optimisation. Our experimental results show, on super-resolution and joint optimisation, that KAN-PnP outperforms exiting methods, delivering superior performance in single-shot learning with minimal data. The method exhibits strong convergence properties, achieving high accuracy with fewer iterations.

Where Do We Stand with Implicit Neural Representations? A Technical and Performance Survey

Implicit Neural Representations (INRs) have emerged as a paradigm in knowledge representation, offering exceptional flexibility and performance across a diverse range of applications. INRs leverage multilayer perceptrons (MLPs) to model data as continuous implicit functions, providing critical advantages such as resolution independence, memory efficiency, and generalisation beyond discretised data structures. Their ability to solve complex inverse problems makes them particularly effective for tasks including audio reconstruction, image representation, 3D object reconstruction, and high-dimensional data synthesis. This survey provides a comprehensive review of state-of-the-art INR methods, introducing a clear taxonomy that categorises them into four key areas: activation functions, position encoding, combined strategies, and network structure optimisation. We rigorously analyse their critical properties, such as full differentiability, smoothness, compactness, and adaptability to varying resolutions while also examining their strengths and limitations in addressing locality biases and capturing fine details. Our experimental comparison offers new insights into the trade-offs between different approaches, showcasing the capabilities and challenges of the latest INR techniques across various tasks. In addition to identifying areas where current methods excel, we highlight key limitations and potential avenues for improvement, such as developing more expressive activation functions, enhancing positional encoding mechanisms, and improving scalability for complex, high-dimensional data. This survey serves as a roadmap for researchers, offering practical guidance for future exploration in the field of INRs. We aim to foster new methodologies by outlining promising research directions for INRs and applications.

On the Utilization of Unique Node Identifiers in Graph Neural Networks

Graph neural networks have inherent representational limitations due to their message-passing structure. Recent work has suggested that these limitations can be overcome by using unique node identifiers (UIDs). Here we argue that despite the advantages of UIDs, one of their disadvantages is that they lose the desirable property of permutation-equivariance. We thus propose to focus on UID models that are permutation-equivariant, and present theoretical arguments for their advantages. Motivated by this, we propose a method to regularize UID models towards permutation equivariance, via a contrastive loss. We empirically demonstrate that our approach improves generalization and extrapolation abilities while providing faster training convergence. On the recent BREC expressiveness benchmark, our proposed method achieves state-of-the-art performance compared to other random-based approaches.

Parameter choices in HaarPSI for IQA with medical images

When developing machine learning models, image quality assessment (IQA) measures are a crucial component for evaluation. However, commonly used IQA measures have been primarily developed and optimized for natural images. In many specialized settings, such as medical images, this poses an often-overlooked problem regarding suitability. In previous studies, the IQA measure HaarPSI showed promising behavior for natural and medical images. HaarPSI is based on Haar wavelet representations and the framework allows optimization of two parameters. So far, these parameters have been aligned for natural images. Here, we optimize these parameters for two annotated medical data sets, a photoacoustic and a chest X-Ray data set. We observe that they are more sensitive to the parameter choices than the employed natural images, and on the other hand both medical data sets lead to similar parameter values when optimized. We denote the optimized setting, which improves the performance for the medical images notably, by HaarPSI$_{MED}$. The results suggest that adapting common IQA measures within their frameworks for medical images can provide a valuable, generalizable addition to the employment of more specific task-based measures.

Hamiltonian Matching for Symplectic Neural Integrators

Hamilton's equations of motion form a fundamental framework in various branches of physics, including astronomy, quantum mechanics, particle physics, and climate science. Classical numerical solvers are typically employed to compute the time evolution of these systems. However, when the system spans multiple spatial and temporal scales numerical errors can accumulate, leading to reduced accuracy. To address the challenges of evolving such systems over long timescales, we propose SympFlow, a novel neural network-based symplectic integrator, which is the composition of a sequence of exact flow maps of parametrised time-dependent Hamiltonian functions. This architecture allows for a backward error analysis: we can identify an underlying Hamiltonian function of the architecture and use it to define a Hamiltonian matching objective function, which we use for training. In numerical experiments, we show that SympFlow exhibits promising results, with qualitative energy conservation behaviour similar to that of time-stepping symplectic integrators.

Pullback Flow Matching on Data Manifolds

We propose Pullback Flow Matching (PFM), a novel framework for generative modeling on data manifolds. Unlike existing methods that assume or learn restrictive closed-form manifold mappings for training Riemannian Flow Matching (RFM) models, PFM leverages pullback geometry and isometric learning to preserve the underlying manifold's geometry while enabling efficient generation and precise interpolation in latent space. This approach not only facilitates closed-form mappings on the data manifold but also allows for designable latent spaces, using assumed metrics on both data and latent manifolds. By enhancing isometric learning through Neural ODEs and proposing a scalable training objective, we achieve a latent space more suitable for interpolation, leading to improved manifold learning and generative performance. We demonstrate PFM's effectiveness through applications in synthetic data, protein dynamics and protein sequence data, generating novel proteins with specific properties. This method shows strong potential for drug discovery and materials science, where generating novel samples with specific properties is of great interest.

Mamba Neural Operator: Who Wins? Transformers vs. State-Space Models for PDEs

Partial differential equations (PDEs) are widely used to model complex physical systems, but solving them efficiently remains a significant challenge. Recently, Transformers have emerged as the preferred architecture for PDEs due to their ability to capture intricate dependencies. However, they struggle with representing continuous dynamics and long-range interactions. To overcome these limitations, we introduce the Mamba Neural Operator (MNO), a novel framework that enhances neural operator-based techniques for solving PDEs. MNO establishes a formal theoretical connection between structured state-space models (SSMs) and neural operators, offering a unified structure that can adapt to diverse architectures, including Transformer-based models. By leveraging the structured design of SSMs, MNO captures long-range dependencies and continuous dynamics more effectively than traditional Transformers. Through extensive analysis, we show that MNO significantly boosts the expressive power and accuracy of neural operators, making it not just a complement but a superior framework for PDE-related tasks, bridging the gap between efficient representation and accurate solution approximation.