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Thomas Pock

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Published work

28 published item(s)

preprint2026arXiv

Generating Physically Consistent Molecules with Energy-Based Models

Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from. Diffusion and flow-matching models sidestep these difficulties by learning a time-conditional score or transport field between noise and data, losing the energy inductive bias in exchange for a more tractable training objective. We introduce EBMol, an energy-based model (EBM) that restores this inductive bias by learning an atom-additive scalar potential without explicit simulation during training. Our method employs a flow-inspired Restoring Field Matching objective to approximate the energy landscape. We adopt the Mirror-Langevin algorithm for sampling, enabling unified updates of atomic positions and types, and incorporate parallel tempering for inference-time compute scaling. EBMol is the first EBM for 3D molecular generation to achieve state-of-the-art performance on QM9 and GEOM-Drugs. Moreover, we show that the learned energy landscape serves as a principled quality metric for ranking and filtering configurations, and demonstrate controllable generation without retraining through shape-steered sampling via potential composition and zero-shot linker design.

preprint2026arXiv

Product-of-Gaussian-Mixture Diffusion Models for Joint Nonlinear MRI Reconstruction

Recently, diffusion models have attracted considerable attention for magnetic resonance image reconstruction due to their high sample quality. However, most existing methods rely on large networks with opaque time-conditioning mechanisms, and require offline coil sensitivity estimation. This results in limited interpretability of the reconstruction process and reduced flexibility in the acquisition setup. To address these limitations, we jointly reconstruct the image and the coil sensitivities by combining the parameter-efficient product-of-Gaussian-mixture diffusion model as an image prior with a classical smoothness prior on the coil sensitivities. The proposed method is fast and robust to both contrast and anatomical distribution shifts as well as changing k-space trajectories. Finally, we propose a more expressive parameterization of the image prior which improves results in denoising and magnetic resonance image reconstruction.

preprint2026arXiv

Time-Inhomogeneous Preconditioned Langevin Dynamics

Langevin sampling from distributions of the form $p(x) \propto \exp(-Ψ(x))$ faces two major challenges: (global) mode coverage and (local) mode exploration. The first challenge is particularly relevant for multi-modal distributions with disjoint modes, whereas the second arises when the potential $Ψ$ exhibits diverse and ill-conditioned local mode geometry. To address these challenges, a common approach is to precondition Langevin dynamics with problem-specific information, such as the sample covariance or the local curvature of $Ψ$. However, existing preconditioner choices inherently involve a trade-off between global mode coverage and local mode exploration, and no prior method resolves both simultaneously. To overcome this limitation, we propose the TIPreL, which introduces a time- and position-dependent preconditioner. This design effectively addresses both challenges mentioned above within a single framework. We establish convergence of the resulting dynamics in the Wasserstein-2 distance both in continuous time and for a tamed Euler discretization. In particular, our analysis extends the existing state of the art by proving convergence under time- and space-dependent diffusion coefficients, and only locally Lipschitz drifts, which has not been covered by prior work. Finally, we experimentally compare TIPreL with competing preconditioning schemes on a two-dimensional, severely ill-posed example and on a Bayesian logistic regression task in higher dimensions, confirming the efficiency of the proposed method.

preprint2022arXiv

Computed Tomography Reconstruction using Generative Energy-Based Priors

In the past decades, Computed Tomography (CT) has established itself as one of the most important imaging techniques in medicine. Today, the applicability of CT is only limited by the deposited radiation dose, reduction of which manifests in noisy or incomplete measurements. Thus, the need for robust reconstruction algorithms arises. In this work, we learn a parametric regularizer with a global receptive field by maximizing it's likelihood on reference CT data. Due to this unsupervised learning strategy, our trained regularizer truly represents higher-level domain statistics, which we empirically demonstrate by synthesizing CT images. Moreover, this regularizer can easily be applied to different CT reconstruction problems by embedding it in a variational framework, which increases flexibility and interpretability compared to feed-forward learning-based approaches. In addition, the accompanying probabilistic perspective enables experts to explore the full posterior distribution and may quantify uncertainty of the reconstruction approach. We apply the regularizer to limited-angle and few-view CT reconstruction problems, where it outperforms traditional reconstruction algorithms by a large margin.

preprint2022arXiv

Is Appearance Free Action Recognition Possible?

Intuition might suggest that motion and dynamic information are key to video-based action recognition. In contrast, there is evidence that state-of-the-art deep-learning video understanding architectures are biased toward static information available in single frames. Presently, a methodology and corresponding dataset to isolate the effects of dynamic information in video are missing. Their absence makes it difficult to understand how well contemporary architectures capitalize on dynamic vs. static information. We respond with a novel Appearance Free Dataset (AFD) for action recognition. AFD is devoid of static information relevant to action recognition in a single frame. Modeling of the dynamics is necessary for solving the task, as the action is only apparent through consideration of the temporal dimension. We evaluated 11 contemporary action recognition architectures on AFD as well as its related RGB video. Our results show a notable decrease in performance for all architectures on AFD compared to RGB. We also conducted a complimentary study with humans that shows their recognition accuracy on AFD and RGB is very similar and much better than the evaluated architectures on AFD. Our results motivate a novel architecture that revives explicit recovery of optical flow, within a contemporary design for best performance on AFD and RGB.

preprint2020arXiv

Belief Propagation Reloaded: Learning BP-Layers for Labeling Problems

It has been proposed by many researchers that combining deep neural networks with graphical models can create more efficient and better regularized composite models. The main difficulties in implementing this in practice are associated with a discrepancy in suitable learning objectives as well as with the necessity of approximations for the inference. In this work we take one of the simplest inference methods, a truncated max-product Belief Propagation, and add what is necessary to make it a proper component of a deep learning model: We connect it to learning formulations with losses on marginals and compute the backprop operation. This BP-Layer can be used as the final or an intermediate block in convolutional neural networks (CNNs), allowing us to design a hierarchical model composing BP inference and CNNs at different scale levels. The model is applicable to a range of dense prediction problems, is well-trainable and provides parameter-efficient and robust solutions in stereo, optical flow and semantic segmentation.

preprint2020arXiv

Image Morphing in Deep Feature Spaces: Theory and Applications

This paper combines image metamorphosis with deep features. To this end, images are considered as maps into a high-dimensional feature space and a structure-sensitive, anisotropic flow regularization is incorporated in the metamorphosis model proposed by Miller, Trouvé, Younes and coworkers. For this model a variational time discretization of the Riemannian path energy is presented and the existence of discrete geodesic paths minimizing this energy is demonstrated. Furthermore, convergence of discrete geodesic paths to geodesic paths in the time continuous model is investigated. The spatial discretization is based on a finite difference approximation in image space and a stable spline approximation in deformation space, the fully discrete model is optimized using the iPALM algorithm. Numerical experiments indicate that the incorporation of semantic deep features is superior to intensity-based approaches.

preprint2020arXiv

Improving Optical Flow on a Pyramid Level

In this work we review the coarse-to-fine spatial feature pyramid concept, which is used in state-of-the-art optical flow estimation networks to make exploration of the pixel flow search space computationally tractable and efficient. Within an individual pyramid level, we improve the cost volume construction process by departing from a warping- to a sampling-based strategy, which avoids ghosting and hence enables us to better preserve fine flow details. We further amplify the positive effects through a level-specific, loss max-pooling strategy that adaptively shifts the focus of the learning process on under-performing predictions. Our second contribution revises the gradient flow across pyramid levels. The typical operations performed at each pyramid level can lead to noisy, or even contradicting gradients across levels. We show and discuss how properly blocking some of these gradient components leads to improved convergence and ultimately better performance. Finally, we introduce a distillation concept to counteract the issue of catastrophic forgetting and thus preserving knowledge over models sequentially trained on multiple datasets. Our findings are conceptually simple and easy to implement, yet result in compelling improvements on relevant error measures that we demonstrate via exhaustive ablations on datasets like Flying Chairs2, Flying Things, Sintel and KITTI. We establish new state-of-the-art results on the challenging Sintel and KITTI 2012 test datasets, and even show the portability of our findings to different optical flow and depth from stereo approaches.

preprint2020arXiv

PIEMAP: Personalized Inverse Eikonal Model from cardiac Electro-Anatomical Maps

Electroanatomical mapping, a keystone diagnostic tool in cardiac electrophysiology studies, can provide high-density maps of the local electric properties of the tissue. It is therefore tempting to use such data to better individualize current patient-specific models of the heart through a data assimilation procedure and to extract potentially insightful information such as conduction properties. Parameter identification for state-of-the-art cardiac models is however a challenging task. In this work, we introduce a novel inverse problem for inferring the anisotropic structure of the conductivity tensor, that is fiber orientation and conduction velocity along and across fibers, of an eikonal model for cardiac activation. The proposed method, named PIEMAP, performed robustly with synthetic data and showed promising results with clinical data. These results suggest that PIEMAP could be a useful supplement in future clinical workflows of personalized therapies.

preprint2020arXiv

Total Deep Variation for Linear Inverse Problems

Diverse inverse problems in imaging can be cast as variational problems composed of a task-specific data fidelity term and a regularization term. In this paper, we propose a novel learnable general-purpose regularizer exploiting recent architectural design patterns from deep learning. We cast the learning problem as a discrete sampled optimal control problem, for which we derive the adjoint state equations and an optimality condition. By exploiting the variational structure of our approach, we perform a sensitivity analysis with respect to the learned parameters obtained from different training datasets. Moreover, we carry out a nonlinear eigenfunction analysis, which reveals interesting properties of the learned regularizer. We show state-of-the-art performance for classical image restoration and medical image reconstruction problems.

preprint2020arXiv

Total Deep Variation: A Stable Regularizer for Inverse Problems

Various problems in computer vision and medical imaging can be cast as inverse problems. A frequent method for solving inverse problems is the variational approach, which amounts to minimizing an energy composed of a data fidelity term and a regularizer. Classically, handcrafted regularizers are used, which are commonly outperformed by state-of-the-art deep learning approaches. In this work, we combine the variational formulation of inverse problems with deep learning by introducing the data-driven general-purpose total deep variation regularizer. In its core, a convolutional neural network extracts local features on multiple scales and in successive blocks. This combination allows for a rigorous mathematical analysis including an optimal control formulation of the training problem in a mean-field setting and a stability analysis with respect to the initial values and the parameters of the regularizer. In addition, we experimentally verify the robustness against adversarial attacks and numerically derive upper bounds for the generalization error. Finally, we achieve state-of-the-art results for numerous imaging tasks.

preprint2016arXiv

Acceleration of the PDHGM on strongly convex subspaces

We propose several variants of the primal-dual method due to Chambolle and Pock. Without requiring full strong convexity of the objective functions, our methods are accelerated on subspaces with strong convexity. This yields mixed rates, $O(1/N^2)$ with respect to initialisation and $O(1/N)$ with respect to the dual sequence, and the residual part of the primal sequence. We demonstrate the efficacy of the proposed methods on image processing problems lacking strong convexity, such as total generalised variation denoising and total variation deblurring.

preprint2016arXiv

Real-Time Intensity-Image Reconstruction for Event Cameras Using Manifold Regularisation

Event cameras or neuromorphic cameras mimic the human perception system as they measure the per-pixel intensity change rather than the actual intensity level. In contrast to traditional cameras, such cameras capture new information about the scene at MHz frequency in the form of sparse events. The high temporal resolution comes at the cost of losing the familiar per-pixel intensity information. In this work we propose a variational model that accurately models the behaviour of event cameras, enabling reconstruction of intensity images with arbitrary frame rate in real-time. Our method is formulated on a per-event-basis, where we explicitly incorporate information about the asynchronous nature of events via an event manifold induced by the relative timestamps of events. In our experiments we verify that solving the variational model on the manifold produces high-quality images without explicitly estimating optical flow.

preprint2016arXiv

Solving Dense Image Matching in Real-Time using Discrete-Continuous Optimization

Dense image matching is a fundamental low-level problem in Computer Vision, which has received tremendous attention from both discrete and continuous optimization communities. The goal of this paper is to combine the advantages of discrete and continuous optimization in a coherent framework. We devise a model based on energy minimization, to be optimized by both discrete and continuous algorithms in a consistent way. In the discrete setting, we propose a novel optimization algorithm that can be massively parallelized. In the continuous setting we tackle the problem of non-convex regularizers by a formulation based on differences of convex functions. The resulting hybrid discrete-continuous algorithm can be efficiently accelerated by modern GPUs and we demonstrate its real-time performance for the applications of dense stereo matching and optical flow.

preprint2016arXiv

Techniques for Gradient Based Bilevel Optimization with Nonsmooth Lower Level Problems

We propose techniques for approximating bilevel optimization problems with non-smooth lower level problems that can have a non-unique solution. To this end, we substitute the expression of a minimizer of the lower level minimization problem with an iterative algorithm that is guaranteed to converge to a minimizer of the problem. Using suitable non-linear proximal distance functions, the update mappings of such an iterative algorithm can be differentiable, notwithstanding the fact that the minimization problem is non-smooth.

preprint2016arXiv

Total variation on a tree

We consider the problem of minimizing the continuous valued total variation subject to different unary terms on trees and propose fast direct algorithms based on dynamic programming to solve these problems. We treat both the convex and the non-convex case and derive worst case complexities that are equal or better than existing methods. We show applications to total variation based 2D image processing and computer vision problems based on a Lagrangian decomposition approach. The resulting algorithms are very efficient, offer a high degree of parallelism and come along with memory requirements which are only in the order of the number of image pixels.

preprint2016arXiv

Trainable Nonlinear Reaction Diffusion: A Flexible Framework for Fast and Effective Image Restoration

Image restoration is a long-standing problem in low-level computer vision with many interesting applications. We describe a flexible learning framework based on the concept of nonlinear reaction diffusion models for various image restoration problems. By embodying recent improvements in nonlinear diffusion models, we propose a dynamic nonlinear reaction diffusion model with time-dependent parameters (\ie, linear filters and influence functions). In contrast to previous nonlinear diffusion models, all the parameters, including the filters and the influence functions, are simultaneously learned from training data through a loss based approach. We call this approach TNRD -- \textit{Trainable Nonlinear Reaction Diffusion}. The TNRD approach is applicable for a variety of image restoration tasks by incorporating appropriate reaction force. We demonstrate its capabilities with three representative applications, Gaussian image denoising, single image super resolution and JPEG deblocking. Experiments show that our trained nonlinear diffusion models largely benefit from the training of the parameters and finally lead to the best reported performance on common test datasets for the tested applications. Our trained models preserve the structural simplicity of diffusion models and take only a small number of diffusion steps, thus are highly efficient. Moreover, they are also well-suited for parallel computation on GPUs, which makes the inference procedure extremely fast.

preprint2015arXiv

On learning optimized reaction diffusion processes for effective image restoration

For several decades, image restoration remains an active research topic in low-level computer vision and hence new approaches are constantly emerging. However, many recently proposed algorithms achieve state-of-the-art performance only at the expense of very high computation time, which clearly limits their practical relevance. In this work, we propose a simple but effective approach with both high computational efficiency and high restoration quality. We extend conventional nonlinear reaction diffusion models by several parametrized linear filters as well as several parametrized influence functions. We propose to train the parameters of the filters and the influence functions through a loss based approach. Experiments show that our trained nonlinear reaction diffusion models largely benefit from the training of the parameters and finally lead to the best reported performance on common test datasets for image restoration. Due to their structural simplicity, our trained models are highly efficient and are also well-suited for parallel computation on GPUs.

preprint2014arXiv

A bi-level view of inpainting - based image compression

Inpainting based image compression approaches, especially linear and non-linear diffusion models, are an active research topic for lossy image compression. The major challenge in these compression models is to find a small set of descriptive supporting points, which allow for an accurate reconstruction of the original image. It turns out in practice that this is a challenging problem even for the simplest Laplacian interpolation model. In this paper, we revisit the Laplacian interpolation compression model and introduce two fast algorithms, namely successive preconditioning primal dual algorithm and the recently proposed iPiano algorithm, to solve this problem efficiently. Furthermore, we extend the Laplacian interpolation based compression model to a more general form, which is based on principles from bi-level optimization. We investigate two different variants of the Laplacian model, namely biharmonic interpolation and smoothed Total Variation regularization. Our numerical results show that significant improvements can be obtained from the biharmonic interpolation model, and it can recover an image with very high quality from only 5% pixels.

preprint2014arXiv

A higher-order MRF based variational model for multiplicative noise reduction

The Fields of Experts (FoE) image prior model, a filter-based higher-order Markov Random Fields (MRF) model, has been shown to be effective for many image restoration problems. Motivated by the successes of FoE-based approaches, in this letter, we propose a novel variational model for multiplicative noise reduction based on the FoE image prior model. The resulted model corresponds to a non-convex minimization problem, which can be solved by a recently published non-convex optimization algorithm. Experimental results based on synthetic speckle noise and real synthetic aperture radar (SAR) images suggest that the performance of our proposed method is on par with the best published despeckling algorithm. Besides, our proposed model comes along with an additional advantage, that the inference is extremely efficient. {Our GPU based implementation takes less than 1s to produce state-of-the-art despeckling performance.}

preprint2014arXiv

An inertial forward-backward algorithm for monotone inclusions

In this paper, we propose an inertial forward backward splitting algorithm to compute a zero of the sum of two monotone operators, with one of the two operators being co-coercive. The algorithm is inspired by the accelerated gradient method of Nesterov, but can be applied to a much larger class of problems including convex-concave saddle point problems and general monotone inclusions. We prove convergence of the algorithm in a Hilbert space setting and show that several recently proposed first-order methods can be obtained as special cases of the general algorithm. Numerical results show that the proposed algorithm converges faster than existing methods, while keeping the computational cost of each iteration basically unchanged.

preprint2014arXiv

Insights into analysis operator learning: From patch-based sparse models to higher-order MRFs

This paper addresses a new learning algorithm for the recently introduced co-sparse analysis model. First, we give new insights into the co-sparse analysis model by establishing connections to filter-based MRF models, such as the Field of Experts (FoE) model of Roth and Black. For training, we introduce a technique called bi-level optimization to learn the analysis operators. Compared to existing analysis operator learning approaches, our training procedure has the advantage that it is unconstrained with respect to the analysis operator. We investigate the effect of different aspects of the co-sparse analysis model and show that the sparsity promoting function (also called penalty function) is the most important factor in the model. In order to demonstrate the effectiveness of our training approach, we apply our trained models to various classical image restoration problems. Numerical experiments show that our trained models clearly outperform existing analysis operator learning approaches and are on par with state-of-the-art image denoising algorithms. Our approach develops a framework that is intuitive to understand and easy to implement.

preprint2014arXiv

iPiano: Inertial Proximal Algorithm for Non-Convex Optimization

In this paper we study an algorithm for solving a minimization problem composed of a differentiable (possibly non-convex) and a convex (possibly non-differentiable) function. The algorithm iPiano combines forward-backward splitting with an inertial force. It can be seen as a non-smooth split version of the Heavy-ball method from Polyak. A rigorous analysis of the algorithm for the proposed class of problems yields global convergence of the function values and the arguments. This makes the algorithm robust for usage on non-convex problems. The convergence result is obtained based on the \KL inequality. This is a very weak restriction, which was used to prove convergence for several other gradient methods. First, an abstract convergence theorem for a generic algorithm is proved, and, then iPiano is shown to satisfy the requirements of this theorem. Furthermore, a convergence rate is established for the general problem class. We demonstrate iPiano on computer vision problems: image denoising with learned priors and diffusion based image compression.

preprint2014arXiv

Learning $\ell_1$-based analysis and synthesis sparsity priors using bi-level optimization

We consider the analysis operator and synthesis dictionary learning problems based on the the $\ell_1$ regularized sparse representation model. We reveal the internal relations between the $\ell_1$-based analysis model and synthesis model. We then introduce an approach to learn both analysis operator and synthesis dictionary simultaneously by using a unified framework of bi-level optimization. Our aim is to learn a meaningful operator (dictionary) such that the minimum energy solution of the analysis (synthesis)-prior based model is as close as possible to the ground-truth. We solve the bi-level optimization problem using the implicit differentiation technique. Moreover, we demonstrate the effectiveness of our leaning approach by applying the learned analysis operator (dictionary) to the image denoising task and comparing its performance with state-of-the-art methods. Under this unified framework, we can compare the performance of the two types of priors.

preprint2014arXiv

Real-time flare detection in ground-based H$α$ imaging at Kanzelhöhe Observatory

Kanzelhöhe Observatory (KSO) regularly performs high-cadence full-disk imaging of the solar chromosphere in the H$α$ and CaIIK spectrallines as well as the solar photosphere in white-light. In the frame of ESA's Space Situational Awareness (SSA) programme, a new system for real-time H$α$ data provision and automatic flare detection was developed at KSO. The data and events detected are published in near real-time at ESA's SSA Space Weather portal (http://swe.ssa.esa.int/web/guest/kso-federated). In this paper, we describe the H$α$ instrument, the image recognition algorithms developed, the implementation into the KSO H$α$ observing system and present the evaluation results of the real-time data provision and flare detection for a period of five months. The H$α$ data provision worked in $99.96$% of the images, with a mean time lag between image recording and online provision of 4s. Within the given criteria for the automatic image recognition system (at least three H$α$ images are needed for a positive detection), all flares with an area $\ge$50 micro-hemispheres and located within $60^\circ$ of the Sun's center that occurred during the KSO observing times were detected, in total a number of 87 events. The automatically determined flare importance and brightness classes were correct in $\sim$85%. The mean flare positions in heliographic longitude and latitude were correct within $\sim$1$^\circ$. The median of the absolute differences for the flare start times and peak times from the automatic detections in comparison to the official NOAA (and KSO) visual flare reports were 3 min (1 min).

preprint2014arXiv

Revisiting loss-specific training of filter-based MRFs for image restoration

It is now well known that Markov random fields (MRFs) are particularly effective for modeling image priors in low-level vision. Recent years have seen the emergence of two main approaches for learning the parameters in MRFs: (1) probabilistic learning using sampling-based algorithms and (2) loss-specific training based on MAP estimate. After investigating existing training approaches, it turns out that the performance of the loss-specific training has been significantly underestimated in existing work. In this paper, we revisit this approach and use techniques from bi-level optimization to solve it. We show that we can get a substantial gain in the final performance by solving the lower-level problem in the bi-level framework with high accuracy using our newly proposed algorithm. As a result, our trained model is on par with highly specialized image denoising algorithms and clearly outperforms probabilistically trained MRF models. Our findings suggest that for the loss-specific training scheme, solving the lower-level problem with higher accuracy is beneficial. Our trained model comes along with the additional advantage, that inference is extremely efficient. Our GPU-based implementation takes less than 1s to produce state-of-the-art performance.

preprint2013arXiv

A Convex Approach for Image Hallucination

In this paper we propose a global convex approach for image hallucination. Altering the idea of classical multi image super resolution (SU) systems to single image SU, we incorporate aligned images to hallucinate the output. Our work is based on the paper of Tappen et al. where they use a non-convex model for image hallucination. In comparison we formulate a convex primal optimization problem and derive a fast converging primal-dual algorithm with a global optimal solution. We use a database with face images to incorporate high-frequency details to the high-resolution output. We show that we can achieve state-of-the-art results by using a convex approach.

preprint2013arXiv

Filament and Flare Detection in Hα image sequences

Solar storms can have a major impact on the infrastructure of the earth. Some of the causing events are observable from ground in the Hα spectral line. In this paper we propose a new method for the simultaneous detection of flares and filaments in Hα image sequences. Therefore we perform several preprocessing steps to enhance and normalize the images. Based on the intensity values we segment the image by a variational approach. In a final postprecessing step we derive essential properties to classify the events and further demonstrate the performance by comparing our obtained results to the data annotated by an expert. The information produced by our method can be used for near real-time alerts and the statistical analysis of existing data by solar physicists.