arXiv subjects

Volker Roth

Publications and source records attributed to Volker Roth.

At least 19 recordsLinked to original sources

arXiv2025

Marginal Flow: a flexible and efficient framework for density estimation

Current density modeling approaches suffer from at least one of the following shortcomings: expensive training, slow inference, approximate likelihood, mode collapse or architectural constraints like bijective mappings. We propose a simple yet powerful framework that overcomes these limitations altogether. We define our model $q_\theta(x)$ through a parametric distribution $q(x|w)$ with latent parameters $w$. Instead of directly optimizing the latent variables $w$, our idea is to marginalize them out by sampling $w$ from a learnable distribution $q_\theta(w)$, hence the name Marginal Flow. In order to evaluate the learned density $q_\theta(x)$ or to sample from it, we only need to draw samples from $q_\theta(w)$, which makes both operations efficient. The proposed model allows for exact density evaluation and is orders of magnitude faster than competing models both at training and inference. Furthermore, Marginal Flow is a flexible framework: it does not impose any restrictions on the neural network architecture, it enables learning distributions on lower-dimensional manifolds (either known or to be learned), it can be trained efficiently with any objective (e.g. forward and reverse KL divergence), and it easily handles multi-modal targets. We evaluate Marginal Flow extensively on various tasks including synthetic datasets, simulation-based inference, distributions on positive definite matrices and manifold learning in latent spaces of images.

cs.LG↗

arXiv2025

NIMO: a Nonlinear Interpretable MOdel

Deep learning has achieved remarkable success across many domains, but it has also created a growing demand for interpretability in model predictions. Although many explainable machine learning methods have been proposed, post-hoc explanations lack guaranteed fidelity and are sensitive to hyperparameter choices, highlighting the appeal of inherently interpretable models. For example, linear regression provides clear feature effects through its coefficients. However, such models are often outperformed by more complex neural networks (NNs) that usually lack inherent interpretability. To address this dilemma, we introduce NIMO, a framework that combines inherent interpretability with the expressive power of neural networks. Building on the simple linear regression, NIMO is able to provide flexible and intelligible feature effects. Relevantly, we develop an optimization method based on parameter elimination, that allows for optimizing the NN parameters and linear coefficients effectively and efficiently. By relying on adaptive ridge regression we can easily incorporate sparsity as well. We show empirically that our model can provide faithful and intelligible feature effects while maintaining good predictive performance.

cs.LG↗

arXiv2024

Protecting Onion Service Users Against Phishing

Phishing websites are a common phenomenon among Tor onion services, and phishers exploit that it is tremendously difficult to distinguish phishing from authentic onion domain names. Operators of onion services devised several strategies to protect their users against phishing. But as we show in this work, none protect users against phishing without producing traces about visited services - something that particularly vulnerable users might want to avoid. In search of a solution we review prior research addressing this problem, and find that only two known approaches, hash visualization and PAKE, are capable of solving this problem. Hash visualization requires users to recognize large hash values. In order to make hash visualization more practical we design a novel mechanism called recognizer, which substantially reduces the amount of information that users must recognize. We analyze the security and privacy properties of our system formally, and report on our prototype implementation as a browser extension for the Tor web browser.

cs.CR↗

arXiv2024

Injective flows for star-like manifolds

Normalizing Flows (NFs) are powerful and efficient models for density estimation. When modeling densities on manifolds, NFs can be generalized to injective flows but the Jacobian determinant becomes computationally prohibitive. Current approaches either consider bounds on the log-likelihood or rely on some approximations of the Jacobian determinant. In contrast, we propose injective flows for star-like manifolds and show that for such manifolds we can compute the Jacobian determinant exactly and efficiently, with the same cost as NFs. This aspect is particularly relevant for variational inference settings, where no samples are available and only some unnormalized target is known. Among many, we showcase the relevance of modeling densities on star-like manifolds in two settings. Firstly, we introduce a novel Objective Bayesian approach for penalized likelihood models by interpreting level-sets of the penalty as star-like manifolds. Secondly, we consider probabilistic mixing models and introduce a general method for variational inference by defining the posterior of mixture weights on the probability simplex.

cs.LG↗

arXiv2023

Physics-Informed Boundary Integral Networks (PIBI-Nets): A Data-Driven Approach for Solving Partial Differential Equations

Partial differential equations (PDEs) are widely used to describe relevant phenomena in dynamical systems. In real-world applications, we commonly need to combine formal PDE models with (potentially noisy) observations. This is especially relevant in settings where we lack information about boundary or initial conditions, or where we need to identify unknown model parameters. In recent years, Physics-Informed Neural Networks (PINNs) have become a popular tool for this kind of problems. In high-dimensional settings, however, PINNs often suffer from computational problems because they usually require dense collocation points over the entire computational domain. To address this problem, we present Physics-Informed Boundary Integral Networks (PIBI-Nets) as a data-driven approach for solving PDEs in one dimension less than the original problem space. PIBI-Nets only require points at the computational domain boundary, while still achieving highly accurate results. Moreover, PIBI-Nets clearly outperform PINNs in several practical settings. Exploiting elementary properties of fundamental solutions of linear differential operators, we present a principled and simple way to handle point sources in inverse problems. We demonstrate the excellent performance of PIBI- Nets for the Laplace and Poisson equations, both on artificial datasets and within a real-world application concerning the reconstruction of groundwater flows.

cs.LG↗

arXiv2023

Conditional Matrix Flows for Gaussian Graphical Models

Studying conditional independence among many variables with few observations is a challenging task. Gaussian Graphical Models (GGMs) tackle this problem by encouraging sparsity in the precision matrix through $l_q$ regularization with $q\leq1$. However, most GMMs rely on the $l_1$ norm because the objective is highly non-convex for sub-$l_1$ pseudo-norms. In the frequentist formulation, the $l_1$ norm relaxation provides the solution path as a function of the shrinkage parameter $\lambda$. In the Bayesian formulation, sparsity is instead encouraged through a Laplace prior, but posterior inference for different $\lambda$ requires repeated runs of expensive Gibbs samplers. Here we propose a general framework for variational inference with matrix-variate Normalizing Flow in GGMs, which unifies the benefits of frequentist and Bayesian frameworks. As a key improvement on previous work, we train with one flow a continuum of sparse regression models jointly for all regularization parameters $\lambda$ and all $l_q$ norms, including non-convex sub-$l_1$ pseudo-norms. Within one model we thus have access to (i) the evolution of the posterior for any $\lambda$ and any $l_q$ (pseudo-) norm, (ii) the marginal log-likelihood for model selection, and (iii) the frequentist solution paths through simulated annealing in the MAP limit.

cs.LG↗

arXiv2023

Lagrangian Flow Networks for Conservation Laws

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.

cs.LG↗

arXiv2022

Mesh-free Eulerian Physics-Informed Neural Networks

Physics-informed Neural Networks (PINNs) have recently emerged as a principled way to include prior physical knowledge in form of partial differential equations (PDEs) into neural networks. Although PINNs are generally viewed as mesh-free, current approaches still rely on collocation points within a bounded region, even in settings with spatially sparse signals. Furthermore, if the boundaries are not known, the selection of such a region is difficult and often results in a large proportion of collocation points being selected in areas of low relevance. To resolve this severe drawback of current methods, we present a mesh-free and adaptive approach termed particle-density PINN (pdPINN), which is inspired by the microscopic viewpoint of fluid dynamics. The method is based on the Eulerian formulation and, different from classical mesh-free method, does not require the introduction of Lagrangian updates. We propose to sample directly from the distribution over the particle positions, eliminating the need to introduce boundaries while adaptively focusing on the most relevant regions. This is achieved by interpreting a non-negative physical quantity (such as the density or temperature) as an unnormalized probability distribution from which we sample with dynamic Monte Carlo methods. The proposed method leads to higher sample efficiency and improved performance of PINNs. These advantages are demonstrated on various experiments based on the continuity equations, Fokker-Planck equations, and the heat equation.

cs.LG↗

arXiv2022

Learning Invariances with Generalised Input-Convex Neural Networks

Considering smooth mappings from input vectors to continuous targets, our goal is to characterise subspaces of the input domain, which are invariant under such mappings. Thus, we want to characterise manifolds implicitly defined by level sets. Specifically, this characterisation should be of a global parametric form, which is especially useful for different informed data exploration tasks, such as building grid-based approximations, sampling points along the level curves, or finding trajectories on the manifold. However, global parameterisations can only exist if the level sets are connected. For this purpose, we introduce a novel and flexible class of neural networks that generalise input-convex networks. These networks represent functions that are guaranteed to have connected level sets forming smooth manifolds on the input space. We further show that global parameterisations of these level sets can be always found efficiently. Lastly, we demonstrate that our novel technique for characterising invariances is a powerful generative data exploration tool in real-world applications, such as computational chemistry.

cs.LG↗

arXiv2021

Learning Conditional Invariance through Cycle Consistency

Identifying meaningful and independent factors of variation in a dataset is a challenging learning task frequently addressed by means of deep latent variable models. This task can be viewed as learning symmetry transformations preserving the value of a chosen property along latent dimensions. However, existing approaches exhibit severe drawbacks in enforcing the invariance property in the latent space. We address these shortcomings with a novel approach to cycle consistency. Our method involves two separate latent subspaces for the target property and the remaining input information, respectively. In order to enforce invariance as well as sparsity in the latent space, we incorporate semantic knowledge by using cycle consistency constraints relying on property side information. The proposed method is based on the deep information bottleneck and, in contrast to other approaches, allows using continuous target properties and provides inherent model selection capabilities. We demonstrate on synthetic and molecular data that our approach identifies more meaningful factors which lead to sparser and more interpretable models with improved invariance properties.

cs.LG↗

arXiv2020

3DMolNet: A Generative Network for Molecular Structures

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based representation, but the precise three-dimensional coordinates of the atoms are usually not encoded. First attempts in this direction have been proposed, where autoregressive or GAN-based models generate atom coordinates. Those either lack a latent space in the autoregressive setting, such that a smooth exploration of the compound space is not possible, or cannot generalize to varying chemical compositions. We propose a new approach to efficiently generate molecular structures that are not restricted to a fixed size or composition. Our model is based on the variational autoencoder which learns a translation-, rotation-, and permutation-invariant low-dimensional representation of molecules. Our experiments yield a mean reconstruction error below 0.05 Angstrom, outperforming the current state-of-the-art methods by a factor of four, and which is even lower than the spatial quantization error of most chemical descriptors. The compositional and structural validity of newly generated molecules has been confirmed by quantum chemical methods in a set of experiments.

q-bio.BM↗

arXiv2020

On the Empirical Neural Tangent Kernel of Standard Finite-Width Convolutional Neural Network Architectures

The Neural Tangent Kernel (NTK) is an important milestone in the ongoing effort to build a theory for deep learning. Its prediction that sufficiently wide neural networks behave as kernel methods, or equivalently as random feature models, has been confirmed empirically for certain wide architectures. It remains an open question how well NTK theory models standard neural network architectures of widths common in practice, trained on complex datasets such as ImageNet. We study this question empirically for two well-known convolutional neural network architectures, namely AlexNet and LeNet, and find that their behavior deviates significantly from their finite-width NTK counterparts. For wider versions of these networks, where the number of channels and widths of fully-connected layers are increased, the deviation decreases.

cs.LG↗

arXiv2020

Inverse Learning of Symmetries

Symmetry transformations induce invariances which are frequently described with deep latent variable models. In many complex domains, such as the chemical space, invariances can be observed, yet the corresponding symmetry transformation cannot be formulated analytically. We propose to learn the symmetry transformation with a model consisting of two latent subspaces, where the first subspace captures the target and the second subspace the remaining invariant information. Our approach is based on the deep information bottleneck in combination with a continuous mutual information regulariser. Unlike previous methods, we focus on the challenging task of minimising mutual information in continuous domains. To this end, we base the calculation of mutual information on correlation matrices in combination with a bijective variable transformation. Extensive experiments demonstrate that our model outperforms state-of-the-art methods on artificial and molecular datasets.

cs.LG↗

arXiv2020

Learning Extremal Representations with Deep Archetypal Analysis

Archetypes are typical population representatives in an extremal sense, where typicality is understood as the most extreme manifestation of a trait or feature. In linear feature space, archetypes approximate the data convex hull allowing all data points to be expressed as convex mixtures of archetypes. However, it might not always be possible to identify meaningful archetypes in a given feature space. Learning an appropriate feature space and identifying suitable archetypes simultaneously addresses this problem. This paper introduces a generative formulation of the linear archetype model, parameterized by neural networks. By introducing the distance-dependent archetype loss, the linear archetype model can be integrated into the latent space of a variational autoencoder, and an optimal representation with respect to the unknown archetypes can be learned end-to-end. The reformulation of linear Archetypal Analysis as deep variational information bottleneck, allows the incorporation of arbitrarily complex side information during training. Furthermore, an alternative prior, based on a modified Dirichlet distribution, is proposed. The real-world applicability of the proposed method is demonstrated by exploring archetypes of female facial expressions while using multi-rater based emotion scores of these expressions as side information. A second application illustrates the exploration of the chemical space of small organic molecules. In this experiment, it is demonstrated that exchanging the side information but keeping the same set of molecules, e. g. using as side information the heat capacity of each molecule instead of the band gap energy, will result in the identification of different archetypes. As an application, these learned representations of chemical space might reveal distinct starting points for de novo molecular design.

cs.CV↗

arXiv2019

On the Difference Between the Information Bottleneck and the Deep Information Bottleneck

Combining the Information Bottleneck model with deep learning by replacing mutual information terms with deep neural nets has proved successful in areas ranging from generative modelling to interpreting deep neural networks. In this paper, we revisit the Deep Variational Information Bottleneck and the assumptions needed for its derivation. The two assumed properties of the data $X$, $Y$ and their latent representation $T$ take the form of two Markov chains $T-X-Y$ and $X-T-Y$. Requiring both to hold during the optimisation process can be limiting for the set of potential joint distributions $P(X,Y,T)$. We therefore show how to circumvent this limitation by optimising a lower bound for $I(T;Y)$ for which only the latter Markov chain has to be satisfied. The actual mutual information consists of the lower bound which is optimised in DVIB and cognate models in practice and of two terms measuring how much the former requirement $T-X-Y$ is violated. Finally, we propose to interpret the family of information bottleneck models as directed graphical models and show that in this framework the original and deep information bottlenecks are special cases of a fundamental IB model.

cs.LG↗

arXiv2019

Optimizing for Interpretability in Deep Neural Networks with Tree Regularization

Deep models have advanced prediction in many domains, but their lack of interpretability remains a key barrier to the adoption in many real world applications. There exists a large body of work aiming to help humans understand these black box functions to varying levels of granularity -- for example, through distillation, gradients, or adversarial examples. These methods however, all tackle interpretability as a separate process after training. In this work, we take a different approach and explicitly regularize deep models so that they are well-approximated by processes that humans can step-through in little time. Specifically, we train several families of deep neural networks to resemble compact, axis-aligned decision trees without significant compromises in accuracy. The resulting axis-aligned decision functions uniquely make tree regularized models easy for humans to interpret. Moreover, for situations in which a single, global tree is a poor estimator, we introduce a regional tree regularizer that encourages the deep model to resemble a compact, axis-aligned decision tree in predefined, human-interpretable contexts. Using intuitive toy examples as well as medical tasks for patients in critical care and with HIV, we demonstrate that this new family of tree regularizers yield models that are easier for humans to simulate than simpler L1 or L2 penalties without sacrificing predictive power.

cs.LG↗

arXiv2019

Regional Tree Regularization for Interpretability in Black Box Models

The lack of interpretability remains a barrier to the adoption of deep neural networks. Recently, tree regularization has been proposed to encourage deep neural networks to resemble compact, axis-aligned decision trees without significant compromises in accuracy. However, it may be unreasonable to expect that a single tree can predict well across all possible inputs. In this work, we propose regional tree regularization, which encourages a deep model to be well-approximated by several separate decision trees specific to predefined regions of the input space. Practitioners can define regions based on domain knowledge of contexts where different decision-making logic is needed. Across many datasets, our approach delivers more accurate predictions than simply training separate decision trees for each region, while producing simpler explanations than other neural net regularization schemes without sacrificing predictive power. Two healthcare case studies in critical care and HIV demonstrate how experts can improve understanding of deep models via our approach.

cs.LG↗

arXiv2019

Tensor B-Spline Numerical Methods for PDEs: a High-Performance Alternative to FEM

Tensor B-spline methods are a high-performance alternative to solve partial differential equations (PDEs). This paper gives an overview on the principles of Tensor B-spline methodology, shows their use and analyzes their performance in application examples, and discusses its merits. Tensors preserve the dimensional structure of a discretized PDE, which makes it possible to develop highly efficient computational solvers. B-splines provide high-quality approximations, lead to a sparse structure of the system operator represented by shift-invariant separable kernels in the domain, and are mesh-free by construction. Further, high-order bases can easily be constructed from B-splines. In order to demonstrate the advantageous numerical performance of tensor B-spline methods, we studied the solution of a large-scale heat-equation problem (consisting of roughly 0.8 billion nodes!) on a heterogeneous workstation consisting of multi-core CPU and GPUs. Our experimental results nicely confirm the excellent numerical approximation properties of tensor B-splines, and their unique combination of high computational efficiency and low memory consumption, thereby showing huge improvements over standard finite-element methods (FEM).

math.NA↗