Diffusion models [1, 2, 3] have emerged as a powerful class of generative models, achieving state-of-the-art performance across a wide range of applications, including imaging [2] and scientific-data synthesis [4]. From a statistical perspective, they can be viewed as flexible nonparametric estimators of a (conditional) distribution via score estimation and reverse-time stochastic differential equations (SDEs) [5, 6]. Despite this expressive power, standard diffusion models are typically causality-agnostic: they learn a joint law without encoding the directional asymmetries required for causal interpretation. As a consequence, they do not, on their own, provide principled answers to interventional queries or support broader causal analyses, which are central to structural causal models (SCMs) [7]. When a causal ordering (or a directed acyclic graph) is available, it is natural to construct generative procedures that sample variables sequentially according to the causal factorisation. Such iterative, ordering-respecting approaches have been proposed using a variety of generative models, including generative adversarial networks [8], variational autoencoders [9], normalising flows [10], and diffusion-based constructions such as DDIM [11]. However, a rigorous statistical understandingof the advantages of exploitingsuch causalstructureand the inferential use of the resulting generator remain less developed.

Out-of-distribution (OoD) generalization occurs when representation learning encounters a distribution shift. This occurs frequently in practice when training and testing data come from different environments. Covariate shift is a type of distribution shift that occurs only in the input data, while the concept distribution stays invariant. We propose RIA - Regularization for Invariance with Adversarial training, a new method for OoD generalization under convariate shift. Motivated by an analogy to $Q$-learning, it performs an adversarial exploration for counterfactual data environments. These new environments are induced by adversarial label invariant data augmentations that prevent a collapse to an in-distribution trained learner. It works with many existing OoD generalization methods for covariate shift that can be formulated as constrained optimization problems. We develop an alternating gradient descent-ascent algorithm to solve the problem in the context of causally generated graph data, and perform extensive experiments on OoD graph classification for various kinds of synthetic and natural distribution shifts. We demonstrate that our method can achieve high accuracy compared with OoD baselines.

Some seemingly simple sequences of multiplication and addition grow so quickly that they question the very foundations of mathematics. Did you hear the one about the man who invented chess and got himself executed? Legend has it that a man called Sessa, who lived in India long ago, developed the rules for the game and presented them to a king. The king was delighted and offered the man his pick of reward. Sessa asked for a supposedly humble quantity of rice.

Persistent homology (PH) encodes global information, such as cycles, and is thus increasingly integrated into graph neural networks (GNNs). PH methods in GNNs typically traverse an increasing sequence of subgraphs. In this work, we first expose limitations of this inclusion procedure. To remedy these shortcomings, we analyze contractions as a principled topological operation, in particular, for graph representation learning. We study the persistence of contraction sequences, which we call Contraction Homology (CH). We establish that forward PH and CH differ in expressivity. We then introduce Hourglass Persistence, a class of topological descriptors that interleave a sequence of inclusions and contractions to boost expressivity, learnability, and stability. We also study related families parametrized by two paradigms. We also discuss how our framework extends to simplicial and cellular networks. We further design efficient algorithms that are pluggable into end-to-end differentiable GNN pipelines, enabling consistent empirical improvements over many PH methods across standard real-world graph datasets. Code is available at \href{https://github.com/Aalto-QuML/Hourglass}{this https URL}.

Deep learning (DL) has become a cornerstone of modern machine learning (ML) praxis. We introduce the R package mlr3torch, which is an extensible DL framework for the mlr3 ecosystem. It is built upon the torch package, and simplifies the definition, training, and evaluation of neural networks for both tabular data and generic tensors (e.g., images) for classification and regression. The package implements predefined architectures, and torch models can easily be converted to mlr3 learners. It also allows users to define neural networks as graphs. This representation is based on the graph language defined in mlr3pipelines and allows users to define the entire modeling workflow, including preprocessing, data augmentation, and network architecture, in a single graph. Through its integration into the mlr3 ecosystem, the package allows for convenient resampling, benchmarking, preprocessing, and more. We explain the package's design and features and show how to customize and extend it to new problems. Furthermore, we demonstrate the package's capabilities using three use cases, namely hyperparameter tuning, fine-tuning, and defining architectures for multimodal data. Finally, we present some runtime benchmarks.

Smooth functions on graphs have wide applications in manifold and semi-supervised learning. In this paper, we study a bandit problem where the payoffs of arms are smooth on a graph. This framework is suitable for solving online learning problems that involve graphs, such as content-based recommendation. In this problem, each item we can recommend is a node and its expected rating is similar to its neighbors. The goal is to recommend items that have high expected ratings. We aim for the algorithms where the cumulative regret with respect to the optimal policy would not scale poorly with the number of nodes. In particular, we introduce the notion of an effective dimension, which is small in real-world graphs, and propose two algorithms for solving our problem that scale linearly and sublinearly in this dimension. Our experiments on real-world content recommendation problem show that a good estimator of user preferences for thousands of items can be learned from just tens of nodes evaluations.

Applying kernel methods to matchings is challenging due to their discrete, non-Euclidean nature. In this paper, we develop a principled framework for constructing geometric kernels that respect the natural geometry of the space of matchings. To this end, we first provide a complete characterization of stationary kernels, i.e. kernels that respect the inherent symmetries of this space. Because the class of stationary kernels is too broad, we specifically focus on the heat and Matérn kernel families, adding an appropriate inductive bias of smoothness to stationarity. While these families successfully extend widely popular Euclidean kernels to matchings, evaluating them naively incurs a prohibitive super-exponential computational cost. To overcome this difficulty, we introduce and analyze a novel, sub-exponential algorithm leveraging zonal polynomials for efficient kernel evaluation. Finally, motivated by the known bijective correspondence between matchings and phylogenetic trees-a crucial data modality in biology-we explore whether our framework can be seamlessly transferred to the space of trees, establishing novel negative results and identifying a significant open problem.

We propose a new partial-observability model for online learning problems where the learner, besides its own loss, also observes some noisy feedback about the other actions, depending on the underlying structure of the problem. We represent this structure by a weighted directed graph, where the edge weights are related to the quality of the feedback shared by the connected nodes. Our main contribution is an efficient algorithm that guarantees a regret of $\widetilde{O}(\sqrt{α^* T})$ after $T$ rounds, where $α^*$ is a novel graph property that we call the effective independence number. Our algorithm is completely parameter-free and does not require knowledge (or even estimation) of $α^*$. For the special case of binary edge weights, our setting reduces to the partial-observability models of Mannor and Shamir (2011) and Alon et al. (2013) and our algorithm recovers the near-optimal regret bounds.

Thompson Sampling (TS) has attracted a lot of interest due to its good empirical performance, in particular in the computational advertising. Though successful, the tools for its performance analysis appeared only recently. In this paper, we describe and analyze SpectralTS algorithm for a bandit problem, where the payoffs of the choices are smooth given an underlying graph. In this setting, each choice is a node of a graph and the expected payoffs of the neighboring nodes are assumed to be similar. Although the setting has application both in recommender systems and advertising, the traditional algorithms would scale poorly with the number of choices. For that purpose we consider an effective dimension d, which is small in real-world graphs. We deliver the analysis showing that the regret of SpectralTS scales as d*sqrt(T ln N) with high probability, where T is the time horizon and N is the number of choices. Since a d*sqrt(T ln N) regret is comparable to the known results, SpectralTS offers a computationally more efficient alternative. We also show that our algorithm is competitive on both synthetic and real-world data.

This article proposes a biconvex modification to convex biclustering in order to improve its performance in high-dimensional settings. In contrast to heuristics that discard a subset of noisy features a priori, our method jointly learns and accordingly weighs informative features while discovering biclusters. Moreover, the method is adaptive to the data, and is accompanied by an efficient algorithm based on proximal alternating minimization, complete with detailed guidance on hyperparameter tuning and efficient solutions to optimization subproblems. These contributions are theoretically grounded; we establish finite-sample bounds on the objective function under sub-Gaussian errors, and generalize these guarantees to cases where input affinities need not be uniform. Extensive simulation results reveal our method consistently recovers underlying biclusters while weighing and selecting features appropriately, outperforming peer methods. An application to a gene microarray dataset of lymphoma samples recovers biclusters matching an underlying classification, while giving additional interpretation to the mRNA samples via the column groupings and fitted weights.