Julian Suk

Julian Suk, Pim de Haan, Phillip Lippe et al.

Computational fluid dynamics (CFD) is a valuable asset for patient-specific cardiovascular-disease diagnosis and prognosis, but its high computational demands hamper its adoption in practice. Machine-learning methods that estimate blood flow in individual patients could accelerate or replace CFD simulation to overcome these limitations. In this work, we consider the estimation of vector-valued quantities on the wall of three-dimensional geometric artery models. We employ group equivariant graph convolution in an end-to-end SE(3)-equivariant neural network that operates directly on triangular surface meshes and makes efficient use of training data. We run experiments on a large dataset of synthetic coronary arteries and find that our method estimates directional wall shear stress (WSS) with an approximation error of 7.6% and normalised mean absolute error (NMAE) of 0.4% while up to two orders of magnitude faster than CFD. Furthermore, we show that our method is powerful enough to accurately predict transient, vector-valued WSS over the cardiac cycle while conditioned on a range of different inflow boundary conditions. These results demonstrate the potential of our proposed method as a plugin replacement for CFD in the personalised prediction of hemodynamic vector and scalar fields.

David Wiesner, Julian Suk, Sven Dummer et al.

Data-driven cell tracking and segmentation methods in biomedical imaging require diverse and information-rich training data. In cases where the number of training samples is limited, synthetic computer-generated data sets can be used to improve these methods. This requires the synthesis of cell shapes as well as corresponding microscopy images using generative models. To synthesize realistic living cell shapes, the shape representation used by the generative model should be able to accurately represent fine details and changes in topology, which are common in cells. These requirements are not met by 3D voxel masks, which are restricted in resolution, and polygon meshes, which do not easily model processes like cell growth and mitosis. In this work, we propose to represent living cell shapes as level sets of signed distance functions (SDFs) which are estimated by neural networks. We optimize a fully-connected neural network to provide an implicit representation of the SDF value at any point in a 3D+time domain, conditioned on a learned latent code that is disentangled from the rotation of the cell shape. We demonstrate the effectiveness of this approach on cells that exhibit rapid deformations (Platynereis dumerilii), cells that grow and divide (C. elegans), and cells that have growing and branching filopodial protrusions (A549 human lung carcinoma cells). A quantitative evaluation using shape features and Dice similarity coefficients of real and synthetic cell shapes shows that our model can generate topologically plausible complex cell shapes in 3D+time with high similarity to real living cell shapes. Finally, we show how microscopy images of living cells that correspond to our generated cell shapes can be synthesized using an image-to-image model.

Julian Suk, Christoph Brune, Jelmer M. Wolterink

Hemodynamic velocity fields in coronary arteries could be the basis of valuable biomarkers for diagnosis, prognosis and treatment planning in cardiovascular disease. Velocity fields are typically obtained from patient-specific 3D artery models via computational fluid dynamics (CFD). However, CFD simulation requires meticulous setup by experts and is time-intensive, which hinders large-scale acceptance in clinical practice. To address this, we propose graph neural networks (GNN) as an efficient black-box surrogate method to estimate 3D velocity fields mapped to the vertices of tetrahedral meshes of the artery lumen. We train these GNNs on synthetic artery models and CFD-based ground truth velocity fields. Once the GNN is trained, velocity estimates in a new and unseen artery can be obtained with 36-fold speed-up compared to CFD. We demonstrate how to construct an SE(3)-equivariant GNN that is independent of the spatial orientation of the input mesh and show how this reduces the necessary amount of training data compared to a baseline neural network.

David Wiesner, Julian Suk, Sven Dummer et al.

Methods allowing the synthesis of realistic cell shapes could help generate training data sets to improve cell tracking and segmentation in biomedical images. Deep generative models for cell shape synthesis require a light-weight and flexible representation of the cell shape. However, commonly used voxel-based representations are unsuitable for high-resolution shape synthesis, and polygon meshes have limitations when modeling topology changes such as cell growth or mitosis. In this work, we propose to use level sets of signed distance functions (SDFs) to represent cell shapes. We optimize a neural network as an implicit neural representation of the SDF value at any point in a 3D+time domain. The model is conditioned on a latent code, thus allowing the synthesis of new and unseen shape sequences. We validate our approach quantitatively and qualitatively on C. elegans cells that grow and divide, and lung cancer cells with growing complex filopodial protrusions. Our results show that shape descriptors of synthetic cells resemble those of real cells, and that our model is able to generate topologically plausible sequences of complex cell shapes in 3D+time.

Julian Suk, Dieuwertje Alblas, Barbara A. Hutten et al.

Hemodynamic quantities are valuable biomedical risk factors for cardiovascular pathology such as atherosclerosis. Non-invasive, in-vivo measurement of these quantities can only be performed using a select number of modalities that are not widely available, such as 4D flow magnetic resonance imaging (MRI). In this work, we create a surrogate model for hemodynamic flow field estimation, powered by machine learning. We train graph neural networks that include priors about the underlying symmetries and physics, limiting the amount of data required for training. This allows us to train the model using moderately-sized, in-vivo 4D flow MRI datasets, instead of large in-silico datasets obtained by computational fluid dynamics (CFD), as is the current standard. We create an efficient, equivariant neural network by combining the popular PointNet++ architecture with group-steerable layers. To incorporate the physics-informed priors, we derive an efficient discretisation scheme for the involved differential operators. We perform extensive experiments in carotid arteries and show that our model can accurately estimate low-noise hemodynamic flow fields in the carotid artery. Moreover, we show how the learned relation between geometry and hemodynamic quantities transfers to 3D vascular models obtained using a different imaging modality than the training data. This shows that physics-informed graph neural networks can be trained using 4D flow MRI data to estimate blood flow in unseen carotid artery geometries.

Dieuwertje Alblas, Julian Suk, Christoph Brune et al.

Blood vessel orientation as visualized in 3D medical images is an important descriptor of its geometry that can be used for centerline extraction and subsequent segmentation and visualization. Arteries appear at many scales and levels of tortuosity, and determining their exact orientation is challenging. Recent works have used 3D convolutional neural networks (CNNs) for this purpose, but CNNs are sensitive to varying vessel sizes and orientations. We present SIRE: a scale-invariant, rotation-equivariant estimator for local vessel orientation. SIRE is modular and can generalise due to symmetry preservation. SIRE consists of a gauge equivariant mesh CNN (GEM-CNN) operating on multiple nested spherical meshes with different sizes in parallel. The features on each mesh are a projection of image intensities within the corresponding sphere. These features are intrinsic to the sphere and, in combination with the GEM-CNN, lead to SO(3)-equivariance. Approximate scale invariance is achieved by weight sharing and use of a symmetric maximum function to combine multi-scale predictions. Hence, SIRE can be trained with arbitrarily oriented vessels with varying radii to generalise to vessels with a wide range of calibres and tortuosity. We demonstrate the efficacy of SIRE using three datasets containing vessels of varying scales: the vascular model repository (VMR), the ASOCA coronary artery set, and a set of abdominal aortic aneurysms (AAAs). We embed SIRE in a centerline tracker which accurately tracks AAAs, regardless of the data SIRE is trained with. Moreover, SIRE can be used to track coronary arteries, even when trained only with AAAs. In conclusion, by incorporating SO(3) and scale symmetries, SIRE can determine the orientations of vessels outside of the training domain, forming a robust and data-efficient solution to geometric analysis of blood vessels in 3D medical images.

Guillermo Bernárdez, Lev Telyatnikov, Marco Montagna et al.

This paper describes the 2nd edition of the ICML Topological Deep Learning Challenge that was hosted within the ICML 2024 ELLIS Workshop on Geometry-grounded Representation Learning and Generative Modeling (GRaM). The challenge focused on the problem of representing data in different discrete topological domains in order to bridge the gap between Topological Deep Learning (TDL) and other types of structured datasets (e.g. point clouds, graphs). Specifically, participants were asked to design and implement topological liftings, i.e. mappings between different data structures and topological domains --like hypergraphs, or simplicial/cell/combinatorial complexes. The challenge received 52 submissions satisfying all the requirements. This paper introduces the main scope of the challenge, and summarizes the main results and findings.

Patryk Rygiel, Julian Suk, Kak Khee Yeung et al.

Neural surrogates enable orders-of-magnitude acceleration of computational fluid dynamics (CFD) simulations, with the potential to transform engineering and healthcare workflows. Neural surrogate use in real-world applications requires addressing scalability to large, high-resolution surface and volume meshes, as well as to bespoke architectures, and accounting for limited training data through the use of inductive biases. Group-equivariant architectures are a principled way to introduce such bias, yet they can be detrimental when the learning problem itself breaks symmetry, for example, due to strong distributional alignment in the dataset. In this work, we investigate under which conditions equivariance improves generalization in neural CFD surrogates across tasks with increasing levels of distributional alignment and realism, covering automotive aerodynamics and blood flow (hemodynamics). To systematically assess the added value of equivariance at the limit of problem scaling, we introduce the Anchored-Branched Geometric Algebra Transformer (AB-GATr), a neural surrogate that integrates scalability and symmetry preservation to efficiently model coupled surface and volume quantities in an $E(3)$-equivariant manner. We find that on strongly aligned aerodynamics datasets, i.e., those that break symmetry, enforcing equivariance can degrade in-distribution performance. In contrast, across hemodynamic benchmarks with diverse geometries and varying alignment, equivariance is consistently beneficial. Moreover, across all benchmarks, the explicit equivariance of AB-GATr reliably outperforms implicit symmetry learning through data augmentation. Our findings showcase that equivariance is not universally beneficial across domains, yet it brings tangible advantages in problems lacking strong data regularities.

Lev Telyatnikov, Guillermo Bernardez, Marco Montagna et al.

This work introduces TopoBench, an open-source library designed to standardize benchmarking and accelerate research in topological deep learning (TDL). TopoBench decomposes TDL into a sequence of independent modules for data generation, loading, transforming and processing, as well as model training, optimization and evaluation. This modular organization provides flexibility for modifications and facilitates the adaptation and optimization of various TDL pipelines. A key feature of TopoBench is its support for transformations and lifting across topological domains. Mapping the topology and features of a graph to higher-order topological domains, such as simplicial and cell complexes, enables richer data representations and more fine-grained analyses. The applicability of TopoBench is demonstrated by benchmarking several TDL architectures across diverse tasks and datasets.

Jonas Weidner, Yeray Martin-Ruisanchez, Daniel Rückert et al.

Neural surrogate models for computational fluid dynamics (CFD) are typically trained as forward operators that map explicit problem specifications, such as geometry and boundary conditions, to solution fields. This ties the model to the conditioning variables seen during training and limits reuse under boundary-condition shifts or local geometry changes. We propose to reformulate steady CFD inference as an inpainting problem: instead of training on explicit boundary conditions, we learn a self-supervised prior over velocity fields and impose boundary constraints only during inference by fixing known regions such as inlet, outlet or unchanged regions from previous simulations. To scale this idea to large 3D meshes, we introduce a local neighbourhood tokeniser that represents high-resolution velocity fields as compact spatial latent tokens and train latent flow-matching and masked-autoencoder models on these tokens. On intracranial aneurysm hemodynamics, our method reconstructs full velocity fields from sparse boundary context, outperforms supervised neural surrogates under boundary-condition and dataset shift and enables local geometry editing by reusing unchanged simulation context. These results suggest that viewing CFD inference as context-conditioned inpainting can turn neural surrogates from task-specific predictors into reusable flow priors.

Julian Suk, Baris Imre, Jelmer M. Wolterink

Many anatomical structures can be described by surface or volume meshes. Machine learning is a promising tool to extract information from these 3D models. However, high-fidelity meshes often contain hundreds of thousands of vertices, which creates unique challenges in building deep neural network architectures. Furthermore, patient-specific meshes may not be canonically aligned which limits the generalisation of machine learning algorithms. We propose LaB-GATr, a transfomer neural network with geometric tokenisation that can effectively learn with large-scale (bio-)medical surface and volume meshes through sequence compression and interpolation. Our method extends the recently proposed geometric algebra transformer (GATr) and thus respects all Euclidean symmetries, i.e. rotation, translation and reflection, effectively mitigating the problem of canonical alignment between patients. LaB-GATr achieves state-of-the-art results on three tasks in cardiovascular hemodynamics modelling and neurodevelopmental phenotype prediction, featuring meshes of up to 200,000 vertices. Our results demonstrate that LaB-GATr is a powerful architecture for learning with high-fidelity meshes which has the potential to enable interesting downstream applications. Our implementation is publicly available.

Guido Nannini, Julian Suk, Patryk Rygiel et al.

Coronary artery disease, caused by the narrowing of coronary vessels due to atherosclerosis, is the leading cause of death worldwide. The diagnostic gold standard, fractional flow reserve (FFR), measures the trans-stenotic pressure ratio during maximal vasodilation but is invasive and costly. This has driven the development of virtual FFR (vFFR) using computational fluid dynamics (CFD) to simulate coronary flow. Geometric deep learning algorithms have shown promise for learning features on meshes, including cardiovascular research applications. This study empirically analyzes various backends for predicting vFFR fields in coronary arteries as CFD surrogates, comparing six backends for learning hemodynamics on meshes using CFD solutions as ground truth. The study has two parts: i) Using 1,500 synthetic left coronary artery bifurcations, models were trained to predict pressure-related fields for vFFR reconstruction, comparing different learning variables. ii) Using 427 patient-specific CFD simulations, experiments were repeated focusing on the best-performing learning variable from the synthetic dataset. Most backends performed well on the synthetic dataset, especially when predicting pressure drop over the manifold. Transformer-based backends outperformed others when predicting pressure and vFFR fields and were the only models achieving strong performance on patient-specific data, excelling in both average per-point error and vFFR accuracy in stenotic lesions. These results suggest geometric deep learning backends can effectively replace CFD for simple geometries, while transformer-based networks are superior for complex, heterogeneous datasets. Pressure drop was identified as the optimal network output for learning pressure-related fields.

Julian Suk, Guido Nannini, Patryk Rygiel et al.

Cardiovascular hemodynamic fields provide valuable medical decision markers for coronary artery disease. Computational fluid dynamics (CFD) is the gold standard for accurate, non-invasive evaluation of these quantities in silico. In this work, we propose a time-efficient surrogate model, powered by machine learning, for the estimation of pulsatile hemodynamics based on steady-state priors. We introduce deep vectorised operators, a modelling framework for discretisation-independent learning on infinite-dimensional function spaces. The underlying neural architecture is a neural field conditioned on hemodynamic boundary conditions. Importantly, we show how relaxing the requirement of point-wise action to permutation-equivariance leads to a family of models that can be parametrised by message passing and self-attention layers. We evaluate our approach on a dataset of 74 stenotic coronary arteries extracted from coronary computed tomography angiography (CCTA) with patient-specific pulsatile CFD simulations as ground truth. We show that our model produces accurate estimates of the pulsatile velocity and pressure (approximation disparity 0.368 $\pm$ 0.079) while being agnostic ($p < 0.05$ in a one-way ANOVA test) to re-sampling of the source domain, i.e. discretisation-independent. This shows that deep vectorised operators are a powerful modelling tool for cardiovascular hemodynamics estimation in coronary arteries and beyond.

Dieuwertje Alblas, Patryk Rygiel, Julian Suk et al.

Abdominal aortic aneurysms (AAAs) are progressive focal dilatations of the abdominal aorta. AAAs may rupture, with a survival rate of only 20\%. Current clinical guidelines recommend elective surgical repair when the maximum AAA diameter exceeds 55 mm in men or 50 mm in women. Patients that do not meet these criteria are periodically monitored, with surveillance intervals based on the maximum AAA diameter. However, this diameter does not take into account the complex relation between the 3D AAA shape and its growth, making standardized intervals potentially unfit. Personalized AAA growth predictions could improve monitoring strategies. We propose to use an SE(3)-symmetric transformer model to predict AAA growth directly on the vascular model surface enriched with local, multi-physical features. In contrast to other works which have parameterized the AAA shape, this representation preserves the vascular surface's anatomical structure and geometric fidelity. We train our model using a longitudinal dataset of 113 computed tomography angiography (CTA) scans of 24 AAA patients at irregularly sampled intervals. After training, our model predicts AAA growth to the next scan moment with a median diameter error of 1.18 mm. We further demonstrate our model's utility to identify whether a patient will become eligible for elective repair within two years (acc = 0.93). Finally, we evaluate our model's generalization on an external validation set consisting of 25 CTAs from 7 AAA patients from a different hospital. Our results show that local directional AAA growth prediction from the vascular surface is feasible and may contribute to personalized surveillance strategies.

Patryk Rygiel, Julian Suk, Kak Khee Yeung et al.

Hemodynamic parameters such as pressure and wall shear stress play an important role in diagnosis, prognosis, and treatment planning in cardiovascular diseases. These parameters can be accurately computed using computational fluid dynamics (CFD), but CFD is computationally intensive. Hence, deep learning methods have been adopted as a surrogate to rapidly estimate CFD outcomes. A drawback of such data-driven models is the need for time-consuming reference CFD simulations for training. In this work, we introduce an active learning framework to reduce the number of CFD simulations required for the training of surrogate models, lowering the barriers to their deployment in new applications. We propose three distinct querying strategies to determine for which unlabeled samples CFD simulations should be obtained. These querying strategies are based on geometrical variance, ensemble uncertainty, and adherence to the physics governing fluid dynamics. We benchmark these methods on velocity field estimation in synthetic coronary artery bifurcations and find that they allow for substantial reductions in annotation cost. Notably, we find that our strategies reduce the number of samples required by up to 50% and make the trained models more robust to difficult cases. Our results show that active learning is a feasible strategy to increase the potential of deep learning-based CFD surrogates.

Julian Suk, Jolanda J. Wentzel, Patryk Rygiel et al.

Leveraging big data for patient care is promising in many medical fields such as cardiovascular health. For example, hemodynamic biomarkers like wall shear stress could be assessed from patient-specific medical images via machine learning algorithms, bypassing the need for time-intensive computational fluid simulation. However, it is extremely challenging to amass large-enough datasets to effectively train such models. We could address this data scarcity by means of self-supervised pre-training and foundations models given large datasets of geometric artery models. In the context of coronary arteries, leveraging learned representations to improve hemodynamic biomarker assessment has not yet been well studied. In this work, we address this gap by investigating whether a large dataset (8449 shapes) consisting of geometric models of 3D blood vessels can benefit wall shear stress assessment in coronary artery models from a small-scale clinical trial (49 patients). We create a self-supervised target for the 3D blood vessels by computing the heat kernel signature, a quantity obtained via Laplacian eigenvectors, which captures the very essence of the shapes. We show how geometric representations learned from this datasets can boost segmentation of coronary arteries into regions of low, mid and high (time-averaged) wall shear stress even when trained on limited data.

Patryk Rygiel, Julian Suk, Christoph Brune et al.

Abdominal aortic aneurysms (AAAs) are pathologic dilatations of the abdominal aorta posing a high fatality risk upon rupture. Studying AAA progression and rupture risk often involves in-silico blood flow modelling with computational fluid dynamics (CFD) and extraction of hemodynamic factors like time-averaged wall shear stress (TAWSS) or oscillatory shear index (OSI). However, CFD simulations are known to be computationally demanding. Hence, in recent years, geometric deep learning methods, operating directly on 3D shapes, have been proposed as compelling surrogates, estimating hemodynamic parameters in just a few seconds. In this work, we propose a geometric deep learning approach to estimating hemodynamics in AAA patients, and study its generalisability to common factors of real-world variation. We propose an E(3)-equivariant deep learning model utilising novel robust geometrical descriptors and projective geometric algebra. Our model is trained to estimate transient WSS using a dataset of CT scans of 100 AAA patients, from which lumen geometries are extracted and reference CFD simulations with varying boundary conditions are obtained. Results show that the model generalizes well within the distribution, as well as to the external test set. Moreover, the model can accurately estimate hemodynamics across geometry remodelling and changes in boundary conditions. Furthermore, we find that a trained model can be applied to different artery tree topologies, where new and unseen branches are added during inference. Finally, we find that the model is to a large extent agnostic to mesh resolution. These results show the accuracy and generalisation of the proposed model, and highlight its potential to contribute to hemodynamic parameter estimation in clinical practice.

Julian Suk, Pim de Haan, Phillip Lippe et al.

Computational fluid dynamics (CFD) is a valuable tool for personalised, non-invasive evaluation of hemodynamics in arteries, but its complexity and time-consuming nature prohibit large-scale use in practice. Recently, the use of deep learning for rapid estimation of CFD parameters like wall shear stress (WSS) on surface meshes has been investigated. However, existing approaches typically depend on a hand-crafted re-parametrisation of the surface mesh to match convolutional neural network architectures. In this work, we propose to instead use mesh convolutional neural networks that directly operate on the same finite-element surface mesh as used in CFD. We train and evaluate our method on two datasets of synthetic coronary artery models with and without bifurcation, using a ground truth obtained from CFD simulation. We show that our flexible deep learning model can accurately predict 3D WSS vectors on this surface mesh. Our method processes new meshes in less than 5 [s], consistently achieves a normalised mean absolute error of $\leq$ 1.6 [%], and peaks at 90.5 [%] median approximation accuracy over the held-out test set, comparing favourably to previously published work. This demonstrates the feasibility of CFD surrogate modelling using mesh convolutional neural networks for hemodynamic parameter estimation in artery models.