arXiv subjects

Martin Grohe

Publications and source records attributed to Martin Grohe.

At least 55 records · Page 3Linked to original sources

arXiv2023

Some Might Say All You Need Is Sum

The expressivity of Graph Neural Networks (GNNs) is dependent on the aggregation functions they employ. Theoretical works have pointed towards Sum aggregation GNNs subsuming every other GNNs, while certain practical works have observed a clear advantage to using Mean and Max. An examination of the theoretical guarantee identifies two caveats. First, it is size-restricted, that is, the power of every specific GNN is limited to graphs of a specific size. Successfully processing larger graphs may require an other GNN, and so on. Second, it concerns the power to distinguish non-isomorphic graphs, not the power to approximate general functions on graphs, and the former does not necessarily imply the latter. It is desired that a GNN's usability will not be limited to graphs of any specific size. Therefore, we explore the realm of unrestricted-size expressivity. We prove that basic functions, which can be computed exactly by Mean or Max GNNs, are inapproximable by any Sum GNN. We prove that under certain restrictions, every Mean or Max GNN can be approximated by a Sum GNN, but even there, a combination of (Sum, [Mean/Max]) is more expressive than Sum alone. Lastly, we prove further expressivity limitations for GNNs with a broad class of aggregations.

cs.LG↗

arXiv2023

Simulating Logspace-Recursion with Logarithmic Quantifier Depth

The fixed-point logic LREC= was developed by Grohe et al. (CSL 2011) in the quest for a logic to capture all problems decidable in logarithmic space. It extends FO+C, first-order logic with counting, by an operator that formalises a limited form of recursion. We show that for every LREC=-definable property on relational structures, there is a constant k such that the k-variable fragment of first-order logic with counting quantifiers expresses the property via formulae of logarithmic quantifier depth. This yields that any pair of graphs separable by the property can be distinguished with the k-dimensional Weisfeiler-Leman algorithm in a logarithmic number of iterations. In particular, it implies that a constant dimension of the algorithm identifies every interval graph and every chordal claw-free graph in logarithmically many iterations, since every such graph admits LREC=-definable canonisation.

cs.LO↗

arXiv2022

Isomorphism Testing for Graphs Excluding Small Minors

We prove that there is a graph isomorphism test running in time $n^{\operatorname{polylog}(h)}$ on $n$-vertex graphs excluding some $h$-vertex graph as a minor. Previously known bounds were $n^{\operatorname{poly}(h)}$ (Ponomarenko, 1988) and $n^{\operatorname{polylog}(n)}$ (Babai, STOC 2016). For the algorithm we combine recent advances in the group-theoretic graph isomorphism machinery with new graph-theoretic arguments.

cs.DS↗

arXiv2022

Graph Machine Learning for Design of High-Octane Fuels

Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO2 emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a high octane sensitivity is therefore of great practical relevance and can be supported by computer-aided molecular design (CAMD). Recent developments in the field of graph machine learning (graph-ML) provide novel, promising tools for CAMD. We propose a modular graph-ML CAMD framework that integrates generative graph-ML models with graph neural networks and optimization, enabling the design of molecules with desired ignition properties in a continuous molecular space. In particular, we explore the potential of Bayesian optimization and genetic algorithms in combination with generative graph-ML models. The graph-ML CAMD framework successfully identifies well-established high-octane components. It also suggests new candidates, one of which we experimentally investigate and use to illustrate the need for further auto-ignition training data.

cs.LG↗

arXiv2022

Stable Tuple Embeddings for Dynamic Databases

We study the problem of computing an embedding of the tuples of a relational database in a manner that is extensible to dynamic changes of the database. In this problem, the embedding should be stable in the sense that it should not change on the existing tuples due to the embedding of newly inserted tuples (as database applications might already rely on existing embeddings); at the same time, the embedding of all tuples, old and new, should retain high quality. This task is challenging since inter-dependencies among the embeddings of different entities are inherent in state-of-the-art embedding techniques for structured data. We study two approaches to solving the problem. The first is an adaptation of Node2Vec to dynamic databases. The second is the FoRWaRD algorithm (Foreign Key Random Walk Embeddings for Relational Databases) that draws from embedding techniques for general graphs and knowledge graphs, and is inherently utilizing the schema and its key and foreign-key constraints. We evaluate the embedding algorithms using a collection of downstream tasks of column prediction over geographical and biological domains. We find that in the traditional static setting, our two embedding methods achieve comparable results that are compatible with the state-of-the-art for the specific applications. In the dynamic setting, we find that the FoRWaRD algorithm generally outperforms and runs faster than the alternatives, and moreover, it features only a mild reduction of quality even when the database consists of more than half newly inserted tuples after the initial training of the embedding.

cs.DB↗

arXiv2022

One Model, Any CSP: Graph Neural Networks as Fast Global Search Heuristics for Constraint Satisfaction

We propose a universal Graph Neural Network architecture which can be trained as an end-2-end search heuristic for any Constraint Satisfaction Problem (CSP). Our architecture can be trained unsupervised with policy gradient descent to generate problem specific heuristics for any CSP in a purely data driven manner. The approach is based on a novel graph representation for CSPs that is both generic and compact and enables us to process every possible CSP instance with one GNN, regardless of constraint arity, relations or domain size. Unlike previous RL-based methods, we operate on a global search action space and allow our GNN to modify any number of variables in every step of the stochastic search. This enables our method to properly leverage the inherent parallelism of GNNs. We perform a thorough empirical evaluation where we learn heuristics for well known and important CSPs from random data, including graph coloring, MaxCut, 3-SAT and MAX-k-SAT. Our approach outperforms prior approaches for neural combinatorial optimization by a substantial margin. It can compete with, and even improve upon, conventional search heuristics on test instances that are several orders of magnitude larger and structurally more complex than those seen during training.

cs.AI↗

arXiv2022

Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction

Graph neural networks (GNNs) are emerging in chemical engineering for the end-to-end learning of physicochemical properties based on molecular graphs. A key element of GNNs is the pooling function which combines atom feature vectors into molecular fingerprints. Most previous works use a standard pooling function to predict a variety of properties. However, unsuitable pooling functions can lead to unphysical GNNs that poorly generalize. We compare and select meaningful GNN pooling methods based on physical knowledge about the learned properties. The impact of physical pooling functions is demonstrated with molecular properties calculated from quantum mechanical computations. We also compare our results to the recent set2set pooling approach. We recommend using sum pooling for the prediction of properties that depend on molecular size and compare pooling functions for properties that are molecular size-independent. Overall, we show that the use of physical pooling functions significantly enhances generalization.

cs.LG↗

arXiv2022

Canonisation and Definability for Graphs of Bounded Rank Width

We prove that the combinatorial Weisfeiler-Leman algorithm of dimension $(3k+4)$ is a complete isomorphism test for the class of all graphs of rank width at most $k$. Rank width is a graph invariant that, similarly to tree width, measures the width of a certain style of hierarchical decomposition of graphs; it is equivalent to clique width. It was known that isomorphism of graphs of rank width $k$ is decidable in polynomial time (Grohe and Schweitzer, FOCS 2015), but the best previously known algorithm has a running time $n^{f(k)}$ for a non-elementary function $f$. Our result yields an isomorphism test for graphs of rank width $k$ running in time $n^{O(k)}$. Another consequence of our result is the first polynomial time canonisation algorithm for graphs of bounded rank width. Our second main result is that fixed-point logic with counting captures polynomial time on all graph classes of bounded rank width.

cs.DS↗

arXiv2022

Graph Similarity Based on Matrix Norms

Quantifying the similarity between two graphs is a fundamental algorithmic problem at the heart of many data analysis tasks for graph-based data. In this paper, we study the computational complexity of a family of similarity measures based on quantifying the mismatch between the two graphs, that is, the "symmetric difference" of the graphs under an optimal alignment of the vertices. An important example is similarity based on graph edit distance. While edit distance calculates the "global" mismatch, that is, the number of edges in the symmetric difference, our main focus is on "local" measures calculating the maximum mismatch per vertex. Mathematically, our similarity measures are best expressed in terms of the adjacency matrices: the mismatch between graphs is expressed as the difference of their adjacency matrices (under an optimal alignment), and we measure it by applying some matrix norm. Roughly speaking, global measures like graph edit distance correspond to entrywise matrix norms like the Frobenius norm and local measures correspond to operator norms like the spectral norm. We prove a number of strong NP-hardness and inapproximability results even for very restricted graph classes such as bounded-degree trees.

cs.DM↗

arXiv2022

A Finite-Model-Theoretic View on Propositional Proof Complexity

We establish new, and surprisingly tight, connections between propositional proof complexity and finite model theory. Specifically, we show that the power of several propositional proof systems, such as Horn resolution, bounded-width resolution, and the monomial calculus of bounded degree, can be characterised in a precise sense by variants of fixed-point logics that are of fundamental importance in descriptive complexity theory. Our main results are that Horn resolution has the same expressive power as least fixed-point logic, that bounded-width resolution captures existential least fixed-point logic, and that the polynomial calculus with bounded degree over the rationals solves precisely the problems definable in fixed-point logic with counting. We also study the bounded-degree polynomial calculus. Over the rationals, it captures fixed-point logic with counting if we restrict the bit-complexity of the coefficients. For unrestricted coefficients, we can only say that the bounded-degree polynomial calculus is at most as powerful as bounded variable infinitary counting logic, but a precise logical characterisation of its power remains an open problem. These connections between logics and proof systems allow us to establish finite-model-theoretic tools for proving lower bounds for the polynomial calculus over the rationals and also over finite fields. This is a corrected version of the paper (arXiv:1802.09377) published originally on January 23, 2019.

cs.LO↗

arXiv2022

Independence in Infinite Probabilistic Databases

Probabilistic databases (PDBs) model uncertainty in data. The current standard is to view PDBs as finite probability spaces over relational database instances. Since many attributes in typical databases have infinite domains, such as integers, strings, or real numbers, it is often more natural to view PDBs as infinite probability spaces over database instances. In this paper, we lay the mathematical foundations of infinite probabilistic databases. Our focus then is on independence assumptions. Tuple-independent PDBs play a central role in theory and practice of PDBs. Here, we study infinite tuple-independent PDBs as well as related models such as infinite block-independent disjoint PDBs. While the standard model of PDBs focuses on a set-based semantics, we also study tuple-independent PDBs with a bag semantics and independence in PDBs over uncountable fact spaces. We also propose a new approach to PDBs with an open-world assumption, addressing issues raised by Ceylan et al. (Proc. KR 2016) and generalizing their work, which is still rooted in finite tuple-independent PDBs. Moreover, for countable PDBs we propose an approximate query answering algorithm.

cs.DB↗

arXiv2022

Tuple-Independent Representations of Infinite Probabilistic Databases

Probabilistic databases (PDBs) are probability spaces over database instances. They provide a framework for handling uncertainty in databases, as occurs due to data integration, noisy data, data from unreliable sources or randomized processes. Most of the existing theory literature investigated finite, tuple-independent PDBs (TI-PDBs) where the occurrences of tuples are independent events. Only recently, Grohe and Lindner (PODS '19) introduced independence assumptions for PDBs beyond the finite domain assumption. In the finite, a major argument for discussing the theoretical properties of TI-PDBs is that they can be used to represent any finite PDB via views. This is no longer the case once the number of tuples is countably infinite. In this paper, we systematically study the representability of infinite PDBs in terms of TI-PDBs and the related block-independent disjoint PDBs. The central question is which infinite PDBs are representable as first-order views over tuple-independent PDBs. We give a necessary condition for the representability of PDBs and provide a sufficient criterion for representability in terms of the probability distribution of a PDB. With various examples, we explore the limits of our criteria. We show that conditioning on first order properties yields no additional power in terms of expressivity. Finally, we discuss the relation between purely logical and arithmetic reasons for (non-)representability.

cs.DB↗

arXiv2022

Infinite Probabilistic Databases

Probabilistic databases (PDBs) model uncertainty in data in a quantitative way. In the established formal framework, probabilistic (relational) databases are finite probability spaces over relational database instances. This finiteness can clash with intuitive query behavior (Ceylan et al., KR 2016), and with application scenarios that are better modeled by continuous probability distributions (Dalvi et al., CACM 2009). We formally introduced infinite PDBs in (Grohe and Lindner, PODS 2019) with a primary focus on countably infinite spaces. However, an extension beyond countable probability spaces raises nontrivial foundational issues concerned with the measurability of events and queries and ultimately with the question whether queries have a well-defined semantics. We argue that finite point processes are an appropriate model from probability theory for dealing with general probabilistic databases. This allows us to construct suitable (uncountable) probability spaces of database instances in a systematic way. Our main technical results are measurability statements for relational algebra queries as well as aggregate queries and Datalog queries.

cs.DB↗

arXiv2022

Generative Datalog with Continuous Distributions

Arguing for the need to combine declarative and probabilistic programming, Bárány et al. (TODS 2017) recently introduced a probabilistic extension of Datalog as a "purely declarative probabilistic programming language." We revisit this language and propose a more principled approach towards defining its semantics based on stochastic kernels and Markov processes - standard notions from probability theory. This allows us to extend the semantics to continuous probability distributions, thereby settling an open problem posed by Bárány et al. We show that our semantics is fairly robust, allowing both parallel execution and arbitrary chase orders when evaluating a program. We cast our semantics in the framework of infinite probabilistic databases (Grohe and Lindner, ICDT 2020), and show that the semantics remains meaningful even when the input of a probabilistic Datalog program is an arbitrary probabilistic database.

cs.DB↗

arXiv2022

The Logic of Graph Neural Networks

Graph neural networks (GNNs) are deep learning architectures for machine learning problems on graphs. It has recently been shown that the expressiveness of GNNs can be characterised precisely by the combinatorial Weisfeiler-Leman algorithms and by finite variable counting logics. The correspondence has even led to new, higher-order GNNs corresponding to the WL algorithm in higher dimensions. The purpose of this paper is to explain these descriptive characterisations of GNNs.

cs.LG↗

arXiv2021

Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks

In recent years, graph neural networks (GNNs) have emerged as a powerful neural architecture to learn vector representations of nodes and graphs in a supervised, end-to-end fashion. Up to now, GNNs have only been evaluated empirically -- showing promising results. The following work investigates GNNs from a theoretical point of view and relates them to the $1$-dimensional Weisfeiler-Leman graph isomorphism heuristic ($1$-WL). We show that GNNs have the same expressiveness as the $1$-WL in terms of distinguishing non-isomorphic (sub-)graphs. Hence, both algorithms also have the same shortcomings. Based on this, we propose a generalization of GNNs, so-called $k$-dimensional GNNs ($k$-GNNs), which can take higher-order graph structures at multiple scales into account. These higher-order structures play an essential role in the characterization of social networks and molecule graphs. Our experimental evaluation confirms our theoretical findings as well as confirms that higher-order information is useful in the task of graph classification and regression.

cs.LG↗

arXiv2021

Logarithmic Weisfeiler-Leman Identifies All Planar Graphs

The Weisfeiler-Leman (WL) algorithm is a well-known combinatorial procedure for detecting symmetries in graphs and it is widely used in graph-isomorphism tests. It proceeds by iteratively refining a colouring of vertex tuples. The number of iterations needed to obtain the final output is crucial for the parallelisability of the algorithm. We show that there is a constant k such that every planar graph can be identified (that is, distinguished from every non-isomorphic graph) by the k-dimensional WL algorithm within a logarithmic number of iterations. This generalises a result due to Verbitsky (STACS 2007), who proved the same for 3-connected planar graphs. The number of iterations needed by the k-dimensional WL algorithm to identify a graph corresponds to the quantifier depth of a sentence that defines the graph in the (k+1)-variable fragment C^{k+1} of first-order logic with counting quantifiers. Thus, our result implies that every planar graph is definable with a C^{k+1}-sentence of logarithmic quantifier depth.

cs.DM↗

arXiv2021

On the Parameterized Complexity of Learning First-Order Logic

We analyse the complexity of learning first-order queries in a model-theoretic framework for supervised learning introduced by (Grohe and Turán, TOCS 2004). Previous research on the complexity of learning in this framework focussed on the question of when learning is possible in time sublinear in the background structure. Here we study the parameterized complexity of the learning problem. We have two main results. The first is a hardness result, showing that learning first-order queries is at least as hard as the corresponding model-checking problem, which implies that on general structures it is hard for the parameterized complexity class AW[*]. Our second main contribution is a fixed-parameter tractable agnostic PAC learning algorithm for first-order queries over sparse relational data (more precisely, over nowhere dense background structures).

cs.LO↗