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Researcher profile

Marius Kloft

Marius Kloft contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine LearningArtificial IntelligenceComputer Visionphysics.chem-pheess.IVMethodology

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Published work

17 published item(s)

preprint2026arXiv

Population Risk Bounds for Kolmogorov-Arnold Networks Trained by DP-SGD with Correlated Noise

We establish the first population risk bounds for Kolmogorov-Arnold Networks (KANs) trained by mini-batch SGD with gradient clipping, covering non-private SGD as well as differentially private SGD (DP-SGD) with Gaussian perturbations that interpolate between independent and temporally correlated noise. This setting is substantially closer to practice than prior KAN theory along two axes: training is by mini-batch SGD, the standard recipe for modern networks, rather than full-batch gradient descent (GD); and correlated-noise mechanisms have empirically shown a more favorable privacy-utility tradeoff than independent-noise mechanisms. Our results cover the corresponding full-batch GD and independent-noise DP-GD results for KANs by Wang et al. (2026), while yielding sharper fixed-second-layer specializations. The technical core is a new analysis route for correlated-noise DP training in the non-convex regime. Temporal dependence breaks the conditional-centering structure underlying standard one-step SGD arguments, and the projection step obstructs the exact cancellation structure of correlated perturbations. We address these difficulties through an auxiliary unprojected dynamics, a shifted iterate that absorbs the current noise perturbation, and a high-probability bootstrap certifying projection inactivity. Combining this optimization analysis with a stability-based generalization argument yields the stated population risk bounds. To the best of our knowledge, this is the first optimization and population risk analysis of a correlated-noise mechanism for DP training beyond convex learning, in particular for neural networks.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Reimagining Anomalies: What If Anomalies Were Normal?

Deep learning-based methods have achieved a breakthrough in image anomaly detection, but their complexity introduces a considerable challenge to understanding why an instance is predicted to be anomalous. We introduce a novel explanation method that generates multiple alternative modifications for each anomaly, capturing diverse concepts of anomalousness. Each modification is trained to be perceived as normal by the anomaly detector. The method provides a semantic explanation of the mechanism that triggered the detector, allowing users to explore ``what-if scenarios.'' Qualitative and quantitative analyses across various image datasets demonstrate that applying this method to state-of-the-art detectors provides high-quality semantic explanations.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Skipping the Zeros in Diffusion Models for Sparse Data Generation

Diffusion models (DMs) excel on dense continuous data, but are not designed for sparse continuous data. They do not model exact zeros that represent the deliberate absence of a signal. As a result, they erase sparsity patterns and perform unnecessary computation on mostly zero entries. With Sparsity-Exploiting Diffusion (SED), we model only non-zero values, preserving sparsity. SED delivers computational savings while maintaining or improving generation quality by skipping zeros during training and inference. Across physics and biology benchmarks, SED matches or surpasses conventional DMs and domain-specific baselines, while vision experiments provide intuitive insights into the limitations of dense DMs and the benefits of SED.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

A systematic approach to random data augmentation on graph neural networks

Random data augmentations (RDAs) are state of the art regarding practical graph neural networks that are provably universal. There is great diversity regarding terminology, methodology, benchmarks, and evaluation metrics used among existing RDAs. Not only does this make it increasingly difficult for practitioners to decide which technique to apply to a given problem, but it also stands in the way of systematic improvements. We propose a new comprehensive framework that captures all previous RDA techniques. On the theoretical side, among other results, we formally prove that under natural conditions all instantiations of our framework are universal. On the practical side, we develop a method to systematically and automatically train RDAs. This in turn enables us to impartially and objectively compare all existing RDAs. New RDAs naturally emerge from our approach, and our experiments demonstrate that they improve the state of the art.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Latent Outlier Exposure for Anomaly Detection with Contaminated Data

Anomaly detection aims at identifying data points that show systematic deviations from the majority of data in an unlabeled dataset. A common assumption is that clean training data (free of anomalies) is available, which is often violated in practice. We propose a strategy for training an anomaly detector in the presence of unlabeled anomalies that is compatible with a broad class of models. The idea is to jointly infer binary labels to each datum (normal vs. anomalous) while updating the model parameters. Inspired by outlier exposure (Hendrycks et al., 2018) that considers synthetically created, labeled anomalies, we thereby use a combination of two losses that share parameters: one for the normal and one for the anomalous data. We then iteratively proceed with block coordinate updates on the parameters and the most likely (latent) labels. Our experiments with several backbone models on three image datasets, 30 tabular data sets, and a video anomaly detection benchmark showed consistent and significant improvements over the baselines.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Making Thermodynamic Models of Mixtures Predictive by Machine Learning: Matrix Completion of Pair Interactions

Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On the other hand, matrix completion methods (MCMs) from machine learning successfully generalize over (discrete) binary systems; these MCMs can make predictions without any data for a given binary system by implicitly learning commonalities across systems. In the present work, we combine the strengths of both worlds in a hybrid approach. The underlying idea is to predict the pair-interaction energies, as they are used in basically all physical models of liquid mixtures, by an MCM. As an example, we embed an MCM into UNIQUAC, a widely-used physical model for the Gibbs excess energy. We train the resulting hybrid model in a Bayesian machine-learning framework on experimental data for activity coefficients in binary systems of 1146 components from the Dortmund Data Bank. We thereby obtain, for the first time, a complete set of UNIQUAC parameters for all binary systems of these components, which allows us to predict, in principle, activity coefficients at arbitrary temperature and composition for any combination of these components, not only for binary but also for multicomponent systems. The hybrid model even outperforms the best available physical model for predicting activity coefficients, the modified UNIFAC (Dortmund) model.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Neural Transformation Learning for Deep Anomaly Detection Beyond Images

Data transformations (e.g. rotations, reflections, and cropping) play an important role in self-supervised learning. Typically, images are transformed into different views, and neural networks trained on tasks involving these views produce useful feature representations for downstream tasks, including anomaly detection. However, for anomaly detection beyond image data, it is often unclear which transformations to use. Here we present a simple end-to-end procedure for anomaly detection with learnable transformations. The key idea is to embed the transformed data into a semantic space such that the transformed data still resemble their untransformed form, while different transformations are easily distinguishable. Extensive experiments on time series demonstrate that our proposed method outperforms existing approaches in the one-vs.-rest setting and is competitive in the more challenging n-vs.-rest anomaly detection task. On tabular datasets from the medical and cyber-security domains, our method learns domain-specific transformations and detects anomalies more accurately than previous work.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Raising the Bar in Graph-level Anomaly Detection

Graph-level anomaly detection has become a critical topic in diverse areas, such as financial fraud detection and detecting anomalous activities in social networks. While most research has focused on anomaly detection for visual data such as images, where high detection accuracies have been obtained, existing deep learning approaches for graphs currently show considerably worse performance. This paper raises the bar on graph-level anomaly detection, i.e., the task of detecting abnormal graphs in a set of graphs. By drawing on ideas from self-supervised learning and transformation learning, we present a new deep learning approach that significantly improves existing deep one-class approaches by fixing some of their known problems, including hypersphere collapse and performance flip. Experiments on nine real-world data sets involving nine techniques reveal that our method achieves an average performance improvement of 11.8% AUC compared to the best existing approach.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

A Unifying Review of Deep and Shallow Anomaly Detection

Deep learning approaches to anomaly detection have recently improved the state of the art in detection performance on complex datasets such as large collections of images or text. These results have sparked a renewed interest in the anomaly detection problem and led to the introduction of a great variety of new methods. With the emergence of numerous such methods, including approaches based on generative models, one-class classification, and reconstruction, there is a growing need to bring methods of this field into a systematic and unified perspective. In this review we aim to identify the common underlying principles as well as the assumptions that are often made implicitly by various methods. In particular, we draw connections between classic 'shallow' and novel deep approaches and show how this relation might cross-fertilize or extend both directions. We further provide an empirical assessment of major existing methods that is enriched by the use of recent explainability techniques, and present specific worked-through examples together with practical advice. Finally, we outline critical open challenges and identify specific paths for future research in anomaly detection.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Norm-based generalisation bounds for multi-class convolutional neural networks

We show generalisation error bounds for deep learning with two main improvements over the state of the art. (1) Our bounds have no explicit dependence on the number of classes except for logarithmic factors. This holds even when formulating the bounds in terms of the $L^2$-norm of the weight matrices, where previous bounds exhibit at least a square-root dependence on the number of classes. (2) We adapt the classic Rademacher analysis of DNNs to incorporate weight sharing -- a task of fundamental theoretical importance which was previously attempted only under very restrictive assumptions. In our results, each convolutional filter contributes only once to the bound, regardless of how many times it is applied. Further improvements exploiting pooling and sparse connections are provided. The presented bounds scale as the norms of the parameter matrices, rather than the number of parameters. In particular, contrary to bounds based on parameter counting, they are asymptotically tight (up to log factors) when the weights approach initialisation, making them suitable as a basic ingredient in bounds sensitive to the optimisation procedure. We also show how to adapt the recent technique of loss function augmentation to our situation to replace spectral norms by empirical analogues whilst maintaining the advantages of our approach.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Simple and Effective Prevention of Mode Collapse in Deep One-Class Classification

Anomaly detection algorithms find extensive use in various fields. This area of research has recently made great advances thanks to deep learning. A recent method, the deep Support Vector Data Description (deep SVDD), which is inspired by the classic kernel-based Support Vector Data Description (SVDD), is capable of simultaneously learning a feature representation of the data and a data-enclosing hypersphere. The method has shown promising results in both unsupervised and semi-supervised settings. However, deep SVDD suffers from hypersphere collapse -- also known as mode collapse, if the architecture of the model does not comply with certain architectural constraints, e.g. the removal of bias terms. These constraints limit the adaptability of the model and in some cases, may affect the model performance due to learning sub-optimal features. In this work, we consider two regularizers to prevent hypersphere collapse in deep SVDD. The first regularizer is based on injecting random noise via the standard cross-entropy loss. The second regularizer penalizes the minibatch variance when it becomes too small. Moreover, we introduce an adaptive weighting scheme to control the amount of penalization between the SVDD loss and the respective regularizer. Our proposed regularized variants of deep SVDD show encouraging results and outperform a prominent state-of-the-art method on a setup where the anomalies have no apparent geometrical structure.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Cloze Test Helps: Effective Video Anomaly Detection via Learning to Complete Video Events

As a vital topic in media content interpretation, video anomaly detection (VAD) has made fruitful progress via deep neural network (DNN). However, existing methods usually follow a reconstruction or frame prediction routine. They suffer from two gaps: (1) They cannot localize video activities in a both precise and comprehensive manner. (2) They lack sufficient abilities to utilize high-level semantics and temporal context information. Inspired by frequently-used cloze test in language study, we propose a brand-new VAD solution named Video Event Completion (VEC) to bridge gaps above: First, we propose a novel pipeline to achieve both precise and comprehensive enclosure of video activities. Appearance and motion are exploited as mutually complimentary cues to localize regions of interest (RoIs). A normalized spatio-temporal cube (STC) is built from each RoI as a video event, which lays the foundation of VEC and serves as a basic processing unit. Second, we encourage DNN to capture high-level semantics by solving a visual cloze test. To build such a visual cloze test, a certain patch of STC is erased to yield an incomplete event (IE). The DNN learns to restore the original video event from the IE by inferring the missing patch. Third, to incorporate richer motion dynamics, another DNN is trained to infer erased patches' optical flow. Finally, two ensemble strategies using different types of IE and modalities are proposed to boost VAD performance, so as to fully exploit the temporal context and modality information for VAD. VEC can consistently outperform state-of-the-art methods by a notable margin (typically 1.5%-5% AUROC) on commonly-used VAD benchmarks. Our codes and results can be verified at github.com/yuguangnudt/VEC_VAD.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Deep Semi-Supervised Anomaly Detection

Deep approaches to anomaly detection have recently shown promising results over shallow methods on large and complex datasets. Typically anomaly detection is treated as an unsupervised learning problem. In practice however, one may have---in addition to a large set of unlabeled samples---access to a small pool of labeled samples, e.g. a subset verified by some domain expert as being normal or anomalous. Semi-supervised approaches to anomaly detection aim to utilize such labeled samples, but most proposed methods are limited to merely including labeled normal samples. Only a few methods take advantage of labeled anomalies, with existing deep approaches being domain-specific. In this work we present Deep SAD, an end-to-end deep methodology for general semi-supervised anomaly detection. We further introduce an information-theoretic framework for deep anomaly detection based on the idea that the entropy of the latent distribution for normal data should be lower than the entropy of the anomalous distribution, which can serve as a theoretical interpretation for our method. In extensive experiments on MNIST, Fashion-MNIST, and CIFAR-10, along with other anomaly detection benchmark datasets, we demonstrate that our method is on par or outperforms shallow, hybrid, and deep competitors, yielding appreciable performance improvements even when provided with only little labeled data.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

How Much Can I Trust You? -- Quantifying Uncertainties in Explaining Neural Networks

Explainable AI (XAI) aims to provide interpretations for predictions made by learning machines, such as deep neural networks, in order to make the machines more transparent for the user and furthermore trustworthy also for applications in e.g. safety-critical areas. So far, however, no methods for quantifying uncertainties of explanations have been conceived, which is problematic in domains where a high confidence in explanations is a prerequisite. We therefore contribute by proposing a new framework that allows to convert any arbitrary explanation method for neural networks into an explanation method for Bayesian neural networks, with an in-built modeling of uncertainties. Within the Bayesian framework a network's weights follow a distribution that extends standard single explanation scores and heatmaps to distributions thereof, in this manner translating the intrinsic network model uncertainties into a quantification of explanation uncertainties. This allows us for the first time to carve out uncertainties associated with a model explanation and subsequently gauge the appropriate level of explanation confidence for a user (using percentiles). We demonstrate the effectiveness and usefulness of our approach extensively in various experiments, both qualitatively and quantitatively.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Input Hessian Regularization of Neural Networks

Regularizing the input gradient has shown to be effective in promoting the robustness of neural networks. The regularization of the input's Hessian is therefore a natural next step. A key challenge here is the computational complexity. Computing the Hessian of inputs is computationally infeasible. In this paper we propose an efficient algorithm to train deep neural networks with Hessian operator-norm regularization. We analyze the approach theoretically and prove that the Hessian operator norm relates to the ability of a neural network to withstand an adversarial attack. We give a preliminary experimental evaluation on the MNIST and FMNIST datasets, which demonstrates that the new regularizer can, indeed, be feasible and, furthermore, that it increases the robustness of neural networks over input gradient regularization.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion

Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental data on thousands of binary mixtures are available, prediction methods are needed to calculate the activity coefficients in many relevant mixtures that have not been explored to-date. In this report, we propose a probabilistic matrix factorization model for predicting the activity coefficients in arbitrary binary mixtures. Although no physical descriptors for the considered components were used, our method outperforms the state-of-the-art method that has been refined over three decades while requiring much less training effort. This opens perspectives to novel methods for predicting physico-chemical properties of binary mixtures with the potential to revolutionize modeling and simulation in chemical engineering.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Two-sample Testing Using Deep Learning

We propose a two-sample testing procedure based on learned deep neural network representations. To this end, we define two test statistics that perform an asymptotic location test on data samples mapped onto a hidden layer. The tests are consistent and asymptotically control the type-1 error rate. Their test statistics can be evaluated in linear time (in the sample size). Suitable data representations are obtained in a data-driven way, by solving a supervised or unsupervised transfer-learning task on an auxiliary (potentially distinct) data set. If no auxiliary data is available, we split the data into two chunks: one for learning representations and one for computing the test statistic. In experiments on audio samples, natural images and three-dimensional neuroimaging data our tests yield significant decreases in type-2 error rate (up to 35 percentage points) compared to state-of-the-art two-sample tests such as kernel-methods and classifier two-sample tests.

0 citations0 reviewsNo code linkedOpen access