arXiv subjects

Arto Klami

Publications and source records attributed to Arto Klami.

At least 19 recordsLinked to original sources

arXiv2026

Simplex-to-Euclidean Bijection for Conjugate and Calibrated Multiclass Gaussian Process Classification

We propose a conjugate and calibrated Gaussian process (GP) model for multi-class classification by exploiting the geometry of the probability simplex. Our approach uses Aitchison geometry to map simplex-valued class probabilities to an unconstrained Euclidean representation, turning classification into a GP regression problem with fewer latent dimensions than standard multi-class GP classifiers. This yields conjugate inference and reliable predictive probabilities without relying on distributional approximations in the model construction. The method is compatible with standard sparse GP regression techniques, enabling scalable inference on larger datasets. Empirical results show well-calibrated and competitive performance across synthetic and real-world datasets.

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arXiv2026

Maximally Robust Satisficing Bayesian Optimization

Many design tasks can be cast as black-box function optimization, enabling use of Bayesian optimization to find an ideal design with minimal number of trials. However, often we do not actually need the optimum but instead a sufficiently good solution is enough, for instance a material that is durable enough for its intended use. In most cases there are multiple satisfactory solutions, forming a superlevel set of the function, raising a key question of which one to prefer. We answer this by explaining why robustness to input perturbations that may occur when the solution is deployed is a good criterion and by introduce a Bayesian optimization method that efficiently finds satisficing solutions that are robust to maximally large perturbations. In contrast to previous works, we assume the inputs can be accurately controlled during optimization, but will be perturbed after the deployment.

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arXiv2026

Point-Identification of a Robust Predictor Under Latent Shift with Imperfect Proxies

Addressing the domain adaptation problem becomes more challenging when distribution shifts across domains stem from latent confounders that affect both covariates and outcomes. Existing proxy-based approaches that address latent shift rely on a strong completeness assumption to uniquely determine (point-identify) a robust predictor. Completeness requires that proxies have sufficient information about variations in latent confounders. For imperfect proxies the mapping from confounders to the space of proxy distributions is non-injective, and multiple latent confounder values can generate the same proxy distribution. This breaks the completeness assumption and observed data are consistent with multiple potential predictors (set-identified). To address this, we introduce latent equivalent classes (LECs). LECs are defined as groups of latent confounders that induce the same conditional proxy distribution. We show that point-identification for the robust predictor remains achievable as long as multiple domains differ sufficiently in how they mix proxy-induced LECs to form the robust predictor. This domain diversity condition is formalized as a cross-domain rank condition on the mixture weights, which is substantially weaker assumption than completeness. We introduce the Proximal Quasi-Bayesian Active learning (PQAL) framework, which actively queries a small, targeted set of diverse domains that satisfy this rank condition. PQAL can recover the point-identified predictor, demonstrates robustness to varying degrees of shift and outperforms previous methods on synthetic data and semi-synthetic dSprites, IHDP, ACS Folktables datasets.

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arXiv2026

Learning Energy-Based Models from Stochastic Interpolants using Spatiotemporal Differences

Learning an energy-based model from data samples is a central problem in machine learning. Many recent and popular methods, such as denoising score matching for training energy-based diffusion models, use stochastic interpolants to corrupt data samples at different noise levels indexed by a time variable. This defines a joint density over both the data space and time, and most methods learn its energy through either spatial or temporal differences. We identify distinct failure modes for both of these approaches. To solve them, we propose Spatiotemporal Noise-Contrastive Estimation (stNCE), a framework for learning the energy through joint spatiotemporal differences. stNCE unifies many existing methods and leads to new training objectives. Experiments on images and molecules demonstrate performance competitive with state-of-the-art density estimation methods.

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arXiv2026

Learning Geometry and Topology via Multi-Chart Flows

Real world data often lie on low-dimensional Riemannian manifolds embedded in high-dimensional spaces. This motivates learning degenerate normalizing flows that map between the ambient space and a low-dimensional latent space. However, if the manifold has a non-trivial topology, it can never be correctly learned using a single flow. Instead multiple flows must be `glued together'. In this paper, we first propose the general training scheme for learning such a collection of flows, and secondly we develop the first numerical algorithms for computing geodesics on such manifolds. Empirically, we demonstrate that this leads to highly significant improvements in topology estimation.

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arXiv2026

On the Identifiability of Tensor Ranks via Prior Predictive Matching

Selecting the latent dimensions (ranks) in tensor factorization is a central challenge that often relies on heuristic methods. This paper introduces a rigorous approach to determine rank identifiability in probabilistic tensor models, based on prior predictive moment matching. We transform a set of moment matching conditions into a log-linear system of equations in terms of marginal moments, prior hyperparameters, and ranks; establishing an equivalence between rank identifiability and the solvability of such system. We apply this framework to four foundational tensor-models, demonstrating that the linear structure of the PARAFAC/CP model, the chain structure of the Tensor Train model, and the closed-loop structure of the Tensor Ring model yield solvable systems, making their ranks identifiable. In contrast, we prove that the symmetric topology of the Tucker model leads to an underdetermined system, rendering the ranks unidentifiable by this method. For the identifiable models, we derive explicit closed-form rank estimators based on the moments of observed data only. We empirically validate these estimators and evaluate the robustness of the proposal.

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arXiv2026

Score-Based Density Estimation from Pairwise Comparisons

We study density estimation from pairwise comparisons, motivated by expert knowledge elicitation and learning from human feedback. We relate the unobserved target density to a tempered winner density (marginal density of preferred choices), learning the winner's score via score-matching. This allows estimating the target by `de-tempering' the estimated winner density's score. We prove that the score vectors of the belief and the winner density are collinear, linked by a position-dependent tempering field. We give analytical formulas for this field and propose an estimator for it under the Bradley-Terry model. Using a diffusion model trained on tempered samples generated via score-scaled annealed Langevin dynamics, we can learn complex multivariate belief densities of simulated experts, from only hundreds to thousands of pairwise comparisons.

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arXiv2026

Riemannian Laplace Approximation with the Fisher Metric

Laplace's method approximates a target density with a Gaussian distribution at its mode. It is computationally efficient and asymptotically exact for Bayesian inference due to the Bernstein-von Mises theorem, but for complex targets and finite-data posteriors it is often too crude an approximation. A recent generalization of the Laplace Approximation transforms the Gaussian approximation according to a chosen Riemannian geometry providing a richer approximation family, while still retaining computational efficiency. However, as shown here, its properties depend heavily on the chosen metric, indeed the metric adopted in previous work results in approximations that are overly narrow as well as being biased even at the limit of infinite data. We correct this shortcoming by developing the approximation family further, deriving two alternative variants that are exact at the limit of infinite data, extending the theoretical analysis of the method, and demonstrating practical improvements in a range of experiments.

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arXiv2026

Simplex-to-Euclidean Bijections for Categorical Flow Matching

We propose a method for learning and sampling from probability distributions supported on the simplex. Our approach maps the open simplex to Euclidean space via smooth bijections, leveraging the Aitchison geometry to define the mappings, and supports modeling categorical data by a Dirichlet interpolation that dequantizes discrete observations into continuous ones. This enables density modeling in Euclidean space through the bijection while still allowing exact recovery of the original discrete distribution. Compared to previous methods that operate on the simplex using Riemannian geometry or custom noise processes, our approach works in Euclidean space while respecting the Aitchison geometry, and achieves competitive performance on both synthetic and real-world data sets.

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arXiv2025

Consecutive Preferential Bayesian Optimization

Preferential Bayesian optimization allows optimization of objectives that are either expensive or difficult to measure directly, by relying on a minimal number of comparative evaluations done by a human expert. Generating candidate solutions for evaluation is also often expensive, but this cost is ignored by existing methods. We generalize preference-based optimization to explicitly account for production and evaluation costs with Consecutive Preferential Bayesian Optimization, reducing production cost by constraining comparisons to involve previously generated candidates. We also account for the perceptual ambiguity of the oracle providing the feedback by incorporating a Just-Noticeable Difference threshold into a probabilistic preference model to capture indifference to small utility differences. We adapt an information-theoretic acquisition strategy to this setting, selecting new configurations that are most informative about the unknown optimum under a preference model accounting for the perceptual ambiguity. We empirically demonstrate a notable increase in accuracy in setups with high production costs or with indifference feedback.

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arXiv2025

Geometric Moment Alignment for Domain Adaptation via Siegel Embeddings

We address the problem of distribution shift in unsupervised domain adaptation with a moment-matching approach. Existing methods typically align low-order statistical moments of the source and target distributions in an embedding space using ad-hoc similarity measures. We propose a principled alternative that instead leverages the intrinsic geometry of these distributions by adopting a Riemannian distance for this alignment. Our key novelty lies in expressing the first- and second-order moments as a single symmetric positive definite (SPD) matrix through Siegel embeddings. This enables simultaneous adaptation of both moments using the natural geometric distance on the shared manifold of SPD matrices, preserving the mean and covariance structure of the source and target distributions and yielding a more faithful metric for cross-domain comparison. We connect the Riemannian manifold distance to the target-domain error bound, and validate the method on image denoising and image classification benchmarks. Our code is publicly available at https://github.com/shayangharib/GeoAdapt.

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arXiv2025

Virtual Laboratories: Domain-agnostic workflows for research

Many scientific disciplines have traditionally advanced by iterating over hypotheses using labor-intensive trial-and-error, which is a slow and expensive process. Recent advances in computing, digitalization, and machine learning have introduced tools that promise to make scientific research faster by assisting in this iterative process. However, these advances are scattered across disciplines and only loosely connected, with specific computational methods being primarily developed for narrow domain-specific applications. Virtual Laboratories are being proposed as a unified formulation to help researchers navigate this increasingly digital landscape using common AI technologies. While conceptually promising, VLs are not yet widely adopted in practice, and concrete implementations remain limited.This paper explains how the Virtual Laboratory concept can be implemented in practice by introducing the modular software library VAILabs, designed to support scientific discovery. VAILabs provides a flexible workbench and toolbox for a broad range of scientific domains. We outline the design principles and demonstrate a proof-of-concept by mapping three concrete research tasks from differing fields as virtual laboratory workflows.

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arXiv2025

Geodesic Slice Sampler for Multimodal Distributions with Strong Curvature

Traditional Markov Chain Monte Carlo sampling methods often struggle with sharp curvatures, intricate geometries, and multimodal distributions. Slice sampling can resolve local exploration inefficiency issues, and Riemannian geometries help with sharp curvatures. Recent extensions enable slice sampling on Riemannian manifolds, but they are restricted to cases where geodesics are available in a closed form. We propose a method that generalizes Hit-and-Run slice sampling to more general geometries tailored to the target distribution, by approximating geodesics as solutions to differential equations. Our approach enables the exploration of the regions with strong curvature and rapid transitions between modes in multimodal distributions. We demonstrate the advantages of the approach over challenging sampling problems.

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arXiv2025

Density Ratio Estimation with Conditional Probability Paths

Density ratio estimation in high dimensions can be reframed as integrating a certain quantity, the time score, over probability paths which interpolate between the two densities. In practice, the time score has to be estimated based on samples from the two densities. However, existing methods for this problem remain computationally expensive and can yield inaccurate estimates. Inspired by recent advances in generative modeling, we introduce a novel framework for time score estimation, based on a conditioning variable. Choosing the conditioning variable judiciously enables a closed-form objective function. We demonstrate that, compared to previous approaches, our approach results in faster learning of the time score and competitive or better estimation accuracies of the density ratio on challenging tasks. Furthermore, we establish theoretical guarantees on the error of the estimated density ratio.

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arXiv2025

Stochastic variance-reduced Gaussian variational inference on the Bures-Wasserstein manifold

Optimization in the Bures-Wasserstein space has been gaining popularity in the machine learning community since it draws connections between variational inference and Wasserstein gradient flows. The variational inference objective function of Kullback-Leibler divergence can be written as the sum of the negative entropy and the potential energy, making forward-backward Euler the method of choice. Notably, the backward step admits a closed-form solution in this case, facilitating the practicality of the scheme. However, the forward step is not exact since the Bures-Wasserstein gradient of the potential energy involves "intractable" expectations. Recent approaches propose using the Monte Carlo method -- in practice a single-sample estimator -- to approximate these terms, resulting in high variance and poor performance. We propose a novel variance-reduced estimator based on the principle of control variates. We theoretically show that this estimator has a smaller variance than the Monte-Carlo estimator in scenarios of interest. We also prove that variance reduction helps improve the optimization bounds of the current analysis. We demonstrate that the proposed estimator gains order-of-magnitude improvements over the previous Bures-Wasserstein methods.

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arXiv2025

Non-geodesically-convex optimization in the Wasserstein space

We study a class of optimization problems in the Wasserstein space (the space of probability measures) where the objective function is nonconvex along generalized geodesics. Specifically, the objective exhibits some difference-of-convex structure along these geodesics. The setting also encompasses sampling problems where the logarithm of the target distribution is difference-of-convex. We derive multiple convergence insights for a novel semi Forward-Backward Euler scheme under several nonconvex (and possibly nonsmooth) regimes. Notably, the semi Forward-Backward Euler is just a slight modification of the Forward-Backward Euler whose convergence is -- to our knowledge -- still unknown in our very general non-geodesically-convex setting.

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arXiv2024

Preferential Normalizing Flows

Eliciting a high-dimensional probability distribution from an expert via noisy judgments is notoriously challenging, yet useful for many applications, such as prior elicitation and reward modeling. We introduce a method for eliciting the expert's belief density as a normalizing flow based solely on preferential questions such as comparing or ranking alternatives. This allows eliciting in principle arbitrarily flexible densities, but flow estimation is susceptible to the challenge of collapsing or diverging probability mass that makes it difficult in practice. We tackle this problem by introducing a novel functional prior for the flow, motivated by a decision-theoretic argument, and show empirically that the belief density can be inferred as the function-space maximum a posteriori estimate. We demonstrate our method by eliciting multivariate belief densities of simulated experts, including the prior belief of a general-purpose large language model over a real-world dataset.

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arXiv2024

Scalable Stochastic Gradient Riemannian Langevin Dynamics in Non-Diagonal Metrics

Stochastic-gradient sampling methods are often used to perform Bayesian inference on neural networks. It has been observed that the methods in which notions of differential geometry are included tend to have better performances, with the Riemannian metric improving posterior exploration by accounting for the local curvature. However, the existing methods often resort to simple diagonal metrics to remain computationally efficient. This loses some of the gains. We propose two non-diagonal metrics that can be used in stochastic-gradient samplers to improve convergence and exploration but have only a minor computational overhead over diagonal metrics. We show that for fully connected neural networks (NNs) with sparsity-inducing priors and convolutional NNs with correlated priors, using these metrics can provide improvements. For some other choices the posterior is sufficiently easy also for the simpler metrics.

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