Yvan Saeys

Edith Heiter, Robin Vandaele, Tijl De Bie et al.

Unsupervised representation learning methods are widely used for gaining insight into high-dimensional, unstructured, or structured data. In some cases, users may have prior topological knowledge about the data, such as a known cluster structure or the fact that the data is known to lie along a tree- or graph-structured topology. However, generic methods to ensure such structure is salient in the low-dimensional representations are lacking. This negatively impacts the interpretability of low-dimensional embeddings, and plausibly downstream learning tasks. To address this issue, we introduce topological regularization: a generic approach based on algebraic topology to incorporate topological prior knowledge into low-dimensional embeddings. We introduce a class of topological loss functions, and show that jointly optimizing an embedding loss with such a topological loss function as a regularizer yields embeddings that reflect not only local proximities but also the desired topological structure. We include a self-contained overview of the required foundational concepts in algebraic topology, and provide intuitive guidance on how to design topological loss functions for a variety of shapes, such as clusters, cycles, and bifurcations. We empirically evaluate the proposed approach on computational efficiency, robustness, and versatility in combination with linear and non-linear dimensionality reduction and graph embedding methods.

Arne Gevaert, Jonathan Peck, Yvan Saeys

Deep Reinforcement Learning uses a deep neural network to encode a policy, which achieves very good performance in a wide range of applications but is widely regarded as a black box model. A more interpretable alternative to deep networks is given by neuro-fuzzy controllers. Unfortunately, neuro-fuzzy controllers often need a large number of rules to solve relatively simple tasks, making them difficult to interpret. In this work, we present an algorithm to distill the policy from a deep Q-network into a compact neuro-fuzzy controller. This allows us to train compact neuro-fuzzy controllers through distillation to solve tasks that they are unable to solve directly, combining the flexibility of deep reinforcement learning and the interpretability of compact rule bases. We demonstrate the algorithm on three well-known environments from OpenAI Gym, where we nearly match the performance of a DQN agent using only 2 to 6 fuzzy rules.

Arne Gevaert, Yvan Saeys

Because of their strong theoretical properties, Shapley values have become very popular as a way to explain predictions made by black box models. Unfortuately, most existing techniques to compute Shapley values are computationally very expensive. We propose PDD-SHAP, an algorithm that uses an ANOVA-based functional decomposition model to approximate the black-box model being explained. This allows us to calculate Shapley values orders of magnitude faster than existing methods for large datasets, significantly reducing the amortized cost of computing Shapley values when many predictions need to be explained.

David Novak, Sofie Van Gassen, Yvan Saeys

Recent advances in dimensionality reduction have achieved more accurate lower-dimensional embeddings of high-dimensional data. In addition to visualisation purposes, these embeddings can be used for downstream processing, including batch effect normalisation, clustering, community detection or trajectory inference. We use the notion of structure preservation at both local and global levels to create a deep learning model, based on a variational autoencoder (VAE) and the stochastic quartet loss from the SQuadMDS algorithm. Our encoder model, called GroupEnc, uses a 'group loss' function to create embeddings with less global structure distortion than VAEs do, while keeping the model parametric and the architecture flexible. We validate our approach using publicly available biological single-cell transcriptomic datasets, employing RNX curves for evaluation.

Joris Roels, Julian Hennies, Yvan Saeys et al.

In the last years, automated segmentation has become a necessary tool for volume electron microscopy (EM) imaging. So far, the best performing techniques have been largely based on fully supervised encoder-decoder CNNs, requiring a substantial amount of annotated images. Domain Adaptation (DA) aims to alleviate the annotation burden by 'adapting' the networks trained on existing groundtruth data (source domain) to work on a different (target) domain with as little additional annotation as possible. Most DA research is focused on the classification task, whereas volume EM segmentation remains rather unexplored. In this work, we extend recently proposed classification DA techniques to an encoder-decoder layout and propose a novel method that adds a reconstruction decoder to the classical encoder-decoder segmentation in order to align source and target encoder features. The method has been validated on the task of segmenting mitochondria in EM volumes. We have performed DA from brain EM images to HeLa cells and from isotropic FIB/SEM volumes to anisotropic TEM volumes. In all cases, the proposed method has outperformed the extended classification DA techniques and the finetuning baseline. An implementation of our work can be found on https://github.com/JorisRoels/domain-adaptive-segmentation.

Adnan Theerens, Yvan Saeys, Chris Cornelis

This paper introduces feature subset weighting using monotone measures for distance-based supervised learning. The Choquet integral is used to define a distance metric that incorporates these weights. This integration enables the proposed distances to effectively capture non-linear relationships and account for interactions both between conditional and decision attributes and among conditional attributes themselves, resulting in a more flexible distance measure. In particular, we show how this approach ensures that the distances remain unaffected by the addition of duplicate and strongly correlated features. Another key point of this approach is that it makes feature subset weighting computationally feasible, since only $m$ feature subset weights should be calculated each time instead of calculating all feature subset weights ($2^m$), where $m$ is the number of attributes. Next, we also examine how the use of the Choquet integral for measuring similarity leads to a non-equivalent definition of distance. The relationship between distance and similarity is further explored through dual measures. Additionally, symmetric Choquet distances and similarities are proposed, preserving the classical symmetry between similarity and distance. Finally, we introduce a concrete feature subset weighting distance, evaluate its performance in a $k$-nearest neighbors (KNN) classification setting, and compare it against Mahalanobis distances and weighted distance methods.

Arne Gevaert, Yvan Saeys

The black box problem in machine learning has led to the introduction of an ever-increasing set of explanation methods for complex models. These explanations have different properties, which in turn has led to the problem of method selection: which explanation method is most suitable for a given use case? In this work, we propose a unifying framework of attribution-based explanation methods, which provides a step towards a rigorous study of the similarities and differences of explanations. We first introduce removal-based attribution methods (RBAMs), and show that an extensively broad selection of existing methods can be viewed as such RBAMs. We then introduce the canonical additive decomposition (CAD). This is a general construction for additively decomposing any function based on the central idea of removing (groups of) features. We proceed to show that indeed every valid additive decomposition is an instance of the CAD, and that any removal-based attribution method is associated with a specific CAD. Next, we show that any removal-based attribution method can be completely defined as a game-theoretic value or interaction index for a specific (possibly constant-shifted) cooperative game, which is defined using the corresponding CAD of the method. We then use this intrinsic connection to define formal descriptions of specific behaviours of explanation methods, which we also call functional axioms, and identify sufficient conditions on the corresponding CAD and game-theoretic value or interaction index of an attribution method under which the attribution method is guaranteed to adhere to these functional axioms. Finally, we show how this unifying framework can be used to develop new, efficient approximations for existing explanation methods.

Edith Heiter, Liesbet Martens, Ruth Seurinck et al.

This paper presents TRACE, a tool to analyze the quality of 2D embeddings generated through dimensionality reduction techniques. Dimensionality reduction methods often prioritize preserving either local neighborhoods or global distances, but insights from visual structures can be misleading if the objective has not been achieved uniformly. TRACE addresses this challenge by providing a scalable and extensible pipeline for computing both local and global quality measures. The interactive browser-based interface allows users to explore various embeddings while visually assessing the pointwise embedding quality. The interface also facilitates in-depth analysis by highlighting high-dimensional nearest neighbors for any group of points and displaying high-dimensional distances between points. TRACE enables analysts to make informed decisions regarding the most suitable dimensionality reduction method for their specific use case, by showing the degree and location where structure is preserved in the reduced space.

Arne Gevaert, Axel-Jan Rousseau, Thijs Becker et al.

Feature attribution maps are a popular approach to highlight the most important pixels in an image for a given prediction of a model. Despite a recent growth in popularity and available methods, little attention is given to the objective evaluation of such attribution maps. Building on previous work in this domain, we investigate existing metrics and propose new variants of metrics for the evaluation of attribution maps. We confirm a recent finding that different attribution metrics seem to measure different underlying concepts of attribution maps, and extend this finding to a larger selection of attribution metrics. We also find that metric results on one dataset do not necessarily generalize to other datasets, and methods with desirable theoretical properties such as DeepSHAP do not necessarily outperform computationally cheaper alternatives. Based on these findings, we propose a general benchmarking approach to identify the ideal feature attribution method for a given use case. Implementations of attribution metrics and our experiments are available online.

Robin Vandaele, Bo Kang, Jefrey Lijffijt et al.

Unsupervised feature learning often finds low-dimensional embeddings that capture the structure of complex data. For tasks for which prior expert topological knowledge is available, incorporating this into the learned representation may lead to higher quality embeddings. For example, this may help one to embed the data into a given number of clusters, or to accommodate for noise that prevents one from deriving the distribution of the data over the model directly, which can then be learned more effectively. However, a general tool for integrating different prior topological knowledge into embeddings is lacking. Although differentiable topology layers have been recently developed that can (re)shape embeddings into prespecified topological models, they have two important limitations for representation learning, which we address in this paper. First, the currently suggested topological losses fail to represent simple models such as clusters and flares in a natural manner. Second, these losses neglect all original structural (such as neighborhood) information in the data that is useful for learning. We overcome these limitations by introducing a new set of topological losses, and proposing their usage as a way for topologically regularizing data embeddings to naturally represent a prespecified model. We include thorough experiments on synthetic and real data that highlight the usefulness and versatility of this approach, with applications ranging from modeling high-dimensional single-cell data, to graph embedding.

Robin Vandaele, Bo Kang, Tijl De Bie et al.

Distances between data points are widely used in machine learning applications. Yet, when corrupted by noise, these distances -- and thus the models based upon them -- may lose their usefulness in high dimensions. Indeed, the small marginal effects of the noise may then accumulate quickly, shifting empirical closest and furthest neighbors away from the ground truth. In this paper, we exactly characterize such effects in noisy high-dimensional data using an asymptotic probabilistic expression. Previously, it has been argued that neighborhood queries become meaningless and unstable when distance concentration occurs, which means that there is a poor relative discrimination between the furthest and closest neighbors in the data. However, we conclude that this is not necessarily the case when we decompose the data in a ground truth -- which we aim to recover -- and noise component. More specifically, we derive that under particular conditions, empirical neighborhood relations affected by noise are still likely to be truthful even when distance concentration occurs. We also include thorough empirical verification of our results, as well as interesting experiments in which our derived 'phase shift' where neighbors become random or not turns out to be identical to the phase shift where common dimensionality reduction methods perform poorly or well for recovering low-dimensional reconstructions of high-dimensional data with dense noise.

Utku Ozbulak, Jonathan Peck, Wesley De Neve et al.

Regional adversarial attacks often rely on complicated methods for generating adversarial perturbations, making it hard to compare their efficacy against well-known attacks. In this study, we show that effective regional perturbations can be generated without resorting to complex methods. We develop a very simple regional adversarial perturbation attack method using cross-entropy sign, one of the most commonly used losses in adversarial machine learning. Our experiments on ImageNet with multiple models reveal that, on average, $76\%$ of the generated adversarial examples maintain model-to-model transferability when the perturbation is applied to local image regions. Depending on the selected region, these localized adversarial examples require significantly less $L_p$ norm distortion (for $p \in \{0, 2, \infty\}$) compared to their non-local counterparts. These localized attacks therefore have the potential to undermine defenses that claim robustness under the aforementioned norms.

Joris Roels, Yvan Saeys

Over the last decade, electron microscopy has improved up to a point that generating high quality gigavoxel sized datasets only requires a few hours. Automated image analysis, particularly image segmentation, however, has not evolved at the same pace. Even though state-of-the-art methods such as U-Net and DeepLab have improved segmentation performance substantially, the required amount of labels remains too expensive. Active learning is the subfield in machine learning that aims to mitigate this burden by selecting the samples that require labeling in a smart way. Many techniques have been proposed, particularly for image classification, to increase the steepness of learning curves. In this work, we extend these techniques to deep CNN based image segmentation. Our experiments on three different electron microscopy datasets show that active learning can improve segmentation quality by 10 to 15% in terms of Jaccard score compared to standard randomized sampling.

Joris Roels, Jan Aelterman, Jonas De Vylder et al.

Microscopy is one of the most essential imaging techniques in life sciences. High-quality images are required in order to solve (potentially life-saving) biomedical research problems. Many microscopy techniques do not achieve sufficient resolution for these purposes, being limited by physical diffraction and hardware deficiencies. Electron microscopy addresses optical diffraction by measuring emitted or transmitted electrons instead of photons, yielding nanometer resolution. Despite pushing back the diffraction limit, blur should still be taken into account because of practical hardware imperfections and remaining electron diffraction. Deconvolution algorithms can remove some of the blur in post-processing but they depend on knowledge of the point-spread function (PSF) and should accurately regularize noise. Any errors in the estimated PSF or noise model will reduce their effectiveness. This paper proposes a new procedure to estimate the lateral component of the point spread function of a 3D scanning electron microscope more accurately. We also propose a Bayesian maximum a posteriori deconvolution algorithm with a non-local image prior which employs this PSF estimate and previously developed noise statistics. We demonstrate visual quality improvements and show that applying our method improves the quality of subsequent segmentation steps.

Joris Roels, Jonas De Vylder, Jan Aelterman et al.

Biological membranes are one of the most basic structures and regions of interest in cell biology. In the study of membranes, segment extraction is a well-known and difficult problem because of impeding noise, directional and thickness variability, etc. Recent advances in electron microscopy membrane segmentation are able to cope with such difficulties by training convolutional neural networks. However, because of the massive amount of features that have to be extracted while propagating forward, the practical usability diminishes, even with state-of-the-art GPU's. A significant part of these network features typically contains redundancy through correlation and sparsity. In this work, we propose a pruning method for convolutional neural networks that ensures the training loss increase is minimized. We show that the pruned networks, after retraining, are more efficient in terms of time and memory, without significantly affecting the network accuracy. This way, we manage to obtain real-time membrane segmentation performance, for our specific electron microscopy setup.

Jasper Zuallaert, Mijung Kim, Yvan Saeys et al.

Thanks to rapidly evolving sequencing techniques, the amount of genomic data at our disposal is growing increasingly large. Determining the gene structure is a fundamental requirement to effectively interpret gene function and regulation. An important part in that determination process is the identification of translation initiation sites. In this paper, we propose a novel approach for automatic prediction of translation initiation sites, leveraging convolutional neural networks that allow for automatic feature extraction. Our experimental results demonstrate that we are able to improve the state-of-the-art approaches with a decrease of 75.2% in false positive rate and with a decrease of 24.5% in error rate on chosen datasets. Furthermore, an in-depth analysis of the decision-making process used by our predictive model shows that our neural network implicitly learns biologically relevant features from scratch, without any prior knowledge about the problem at hand, such as the Kozak consensus sequence, the influence of stop and start codons in the sequence and the presence of donor splice site patterns. In summary, our findings yield a better understanding of the internal reasoning of a convolutional neural network when applying such a neural network to genomic data.

Daniel Peralta, Isaac Triguero, Salvador García et al.

Fingerprint classification is one of the most common approaches to accelerate the identification in large databases of fingerprints. Fingerprints are grouped into disjoint classes, so that an input fingerprint is compared only with those belonging to the predicted class, reducing the penetration rate of the search. The classification procedure usually starts by the extraction of features from the fingerprint image, frequently based on visual characteristics. In this work, we propose an approach to fingerprint classification using convolutional neural networks, which avoid the necessity of an explicit feature extraction process by incorporating the image processing within the training of the classifier. Furthermore, such an approach is able to predict a class even for low-quality fingerprints that are rejected by commonly used algorithms, such as FingerCode. The study gives special importance to the robustness of the classification for different impressions of the same fingerprint, aiming to minimize the penetration in the database. In our experiments, convolutional neural networks yielded better accuracy and penetration rate than state-of-the-art classifiers based on explicit feature extraction. The tested networks also improved on the runtime, as a result of the joint optimization of both feature extraction and classification.