The Weisfeiler-Leman Dimension of Existential Conjunctive Queries

The Weisfeiler-Leman (WL) dimension of a graph parameter $f$ is the minimum $k$ such that, if $G_1$ and $G_2$ are indistinguishable by the $k$-dimensional WL-algorithm then $f(G_1)=f(G_2)$. The WL-dimension of $f$ is $\infty$ if no such $k$ exists. We study the WL-dimension of graph parameters characterised by the number of answers from a fixed conjunctive query to the graph. Given a conjunctive query $\varphi$, we quantify the WL-dimension of the function that maps every graph $G$ to the number of answers of $\varphi$ in $G$. The works of Dvor\'ak (J. Graph Theory 2010), Dell, Grohe, and Rattan (ICALP 2018), and Neuen (ArXiv 2023) have answered this question for full conjunctive queries, which are conjunctive queries without existentially quantified variables. For such queries $\varphi$, the WL-dimension is equal to the treewidth of the Gaifman graph of $\varphi$. In this work, we give a characterisation that applies to all conjunctive qureies. Given any conjunctive query $\varphi$, we prove that its WL-dimension is equal to the semantic extension width $\mathsf{sew}(\varphi)$, a novel width measure that can be thought of as a combination of the treewidth of $\varphi$ and its quantified star size, an invariant introduced by Durand and Mengel (ICDT 2013) describing how the existentially quantified variables of $\varphi$ are connected with the free variables. Using the recently established equivalence between the WL-algorithm and higher-order Graph Neural Networks (GNNs) due to Morris et al. (AAAI 2019), we obtain as a consequence that the function counting answers to a conjunctive query $\varphi$ cannot be computed by GNNs of order smaller than $\mathsf{sew}(\varphi)$.Comment: 36 pages, 4 figures, abstract shortened due to ArXiv requirement

Symmetry reduction in convex optimization with applications in combinatorics

This dissertation explores different approaches to and applications of symmetry reduction in convex optimization. Using tools from semidefinite programming, representation theory and algebraic combinatorics, hard combinatorial problems are solved or bounded. The first chapters consider the Jordan reduction method, extend the method to optimization over the doubly nonnegative cone, and apply it to quadratic assignment problems and energy minimization on a discrete torus. The following chapter uses symmetry reduction as a proving tool, to approach a problem from queuing theory with redundancy scheduling. The final chapters propose generalizations and reductions of flag algebras, a powerful tool for problems coming from extremal combinatorics

LIPIcs, Volume 244, ESA 2022, Complete Volume

LIPIcs, Volume 244, ESA 2022, Complete Volum

Subgroup discovery for structured target concepts

The main object of study in this thesis is subgroup discovery, a theoretical framework for finding subgroups in data—i.e., named sub-populations— whose behaviour with respect to a specified target concept is exceptional when compared to the rest of the dataset. This is a powerful tool that conveys crucial information to a human audience, but despite past advances has been limited to simple target concepts. In this work we propose algorithms that bring this framework to novel application domains. We introduce the concept of representative subgroups, which we use not only to ensure the fairness of a sub-population with regard to a sensitive trait, such as race or gender, but also to go beyond known trends in the data. For entities with additional relational information that can be encoded as a graph, we introduce a novel measure of robust connectedness which improves on established alternative measures of density; we then provide a method that uses this measure to discover which named sub-populations are more well-connected. Our contributions within subgroup discovery crescent with the introduction of kernelised subgroup discovery: a novel framework that enables the discovery of subgroups on i.i.d. target concepts with virtually any kind of structure. Importantly, our framework additionally provides a concrete and efficient tool that works out-of-the-box without any modification, apart from specifying the Gramian of a positive definite kernel. To use within kernelised subgroup discovery, but also on any other kind of kernel method, we additionally introduce a novel random walk graph kernel. Our kernel allows the fine tuning of the alignment between the vertices of the two compared graphs, during the count of the random walks, while we also propose meaningful structure-aware vertex labels to utilise this new capability. With these contributions we thoroughly extend the applicability of subgroup discovery and ultimately re-define it as a kernel method.Der Hauptgegenstand dieser Arbeit ist die Subgruppenentdeckung (Subgroup Discovery), ein theoretischer Rahmen für das Auffinden von Subgruppen in Daten—d. h. benannte Teilpopulationen—deren Verhalten in Bezug auf ein bestimmtes Targetkonzept im Vergleich zum Rest des Datensatzes außergewöhnlich ist. Es handelt sich hierbei um ein leistungsfähiges Instrument, das einem menschlichen Publikum wichtige Informationen vermittelt. Allerdings ist es trotz bisherigen Fortschritte auf einfache Targetkonzepte beschränkt. In dieser Arbeit schlagen wir Algorithmen vor, die diesen Rahmen auf neuartige Anwendungsbereiche übertragen. Wir führen das Konzept der repräsentativen Untergruppen ein, mit dem wir nicht nur die Fairness einer Teilpopulation in Bezug auf ein sensibles Merkmal wie Rasse oder Geschlecht sicherstellen, sondern auch über bekannte Trends in den Daten hinausgehen können. Für Entitäten mit zusätzlicher relationalen Information, die als Graph kodiert werden kann, führen wir ein neuartiges Maß für robuste Verbundenheit ein, das die etablierten alternativen Dichtemaße verbessert; anschließend stellen wir eine Methode bereit, die dieses Maß verwendet, um herauszufinden, welche benannte Teilpopulationen besser verbunden sind. Unsere Beiträge in diesem Rahmen gipfeln in der Einführung der kernelisierten Subgruppenentdeckung: ein neuartiger Rahmen, der die Entdeckung von Subgruppen für u.i.v. Targetkonzepten mit praktisch jeder Art von Struktur ermöglicht. Wichtigerweise, unser Rahmen bereitstellt zusätzlich ein konkretes und effizientes Werkzeug, das ohne jegliche Modifikation funktioniert, abgesehen von der Angabe des Gramian eines positiv definitiven Kernels. Für den Einsatz innerhalb der kernelisierten Subgruppentdeckung, aber auch für jede andere Art von Kernel-Methode, führen wir zusätzlich einen neuartigen Random-Walk-Graph-Kernel ein. Unser Kernel ermöglicht die Feinabstimmung der Ausrichtung zwischen den Eckpunkten der beiden unter-Vergleich-gestelltenen Graphen während der Zählung der Random Walks, während wir auch sinnvolle strukturbewusste Vertex-Labels vorschlagen, um diese neue Fähigkeit zu nutzen. Mit diesen Beiträgen erweitern wir die Anwendbarkeit der Subgruppentdeckung gründlich und definieren wir sie im Endeffekt als Kernel-Methode neu

LIPIcs, Volume 261, ICALP 2023, Complete Volume

LIPIcs, Volume 261, ICALP 2023, Complete Volum

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science

Analyzing Granger causality in climate data with time series classification methods

Attribution studies in climate science aim for scientifically ascertaining the influence of climatic variations on natural or anthropogenic factors. Many of those studies adopt the concept of Granger causality to infer statistical cause-effect relationships, while utilizing traditional autoregressive models. In this article, we investigate the potential of state-of-the-art time series classification techniques to enhance causal inference in climate science. We conduct a comparative experimental study of different types of algorithms on a large test suite that comprises a unique collection of datasets from the area of climate-vegetation dynamics. The results indicate that specialized time series classification methods are able to improve existing inference procedures. Substantial differences are observed among the methods that were tested