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We lay the foundations for a database-inspired approach to interpreting and understanding neural network models by querying them using declarative languages. Towards this end we study different query languages, based on first-order logic, that mainly differ in their access to the neural network model. First-order logic over the reals naturally yields a language which views the network as a black box; only the input--output function defined by the network can be queried. This is essentially the approach of constraint query languages. On the other hand, a white-box language can be obtained by viewing the network as a weighted graph, and extending first-order logic with summation over weight terms. The latter approach is essentially an abstraction of SQL. In general, the two approaches are incomparable in expressive power, as we will show. Under natural circumstances, however, the white-box approach can subsume the black-box approach; this is our main result. We prove the result concretely for linear constraint queries over real functions definable by feedforward neural networks with a fixed number of hidden layers and piecewise linear activation functions., Comment: To appear at ICDT 2025

Graph Transformers (GTs) such as SAN and GPS are graph processing models that combine Message-Passing GNNs (MPGNNs) with global Self-Attention. They were shown to be universal function approximators, with two reservations: 1. The initial node features must be augmented with certain positional encodings. 2. The approximation is non-uniform: Graphs of different sizes may require a different approximating network. We first clarify that this form of universality is not unique to GTs: Using the same positional encodings, also pure MPGNNs and even 2-layer MLPs are non-uniform universal approximators. We then consider uniform expressivity: The target function is to be approximated by a single network for graphs of all sizes. There, we compare GTs to the more efficient MPGNN + Virtual Node architecture. The essential difference between the two model definitions is in their global computation method -- Self-Attention Vs Virtual Node. We prove that none of the models is a uniform-universal approximator, before proving our main result: Neither model's uniform expressivity subsumes the other's. We demonstrate the theory with experiments on synthetic data. We further augment our study with real-world datasets, observing mixed results which indicate no clear ranking in practice as well.

In the course of the energy transition, the expansion of generation and consumption will change, and many of these technologies, such as PV systems, electric cars and heat pumps, will influence the power flow, especially in the distribution grids. Scalable methods that can make decisions for each grid connection are needed to enable congestion-free grid operation in the distribution grids. This paper presents a novel end-to-end approach to resolving congestion in distribution grids with deep reinforcement learning. Our architecture learns to curtail power and set appropriate reactive power to determine a non-congested and, thus, feasible grid state. State-of-the-art methods such as the optimal power flow (OPF) demand high computational costs and detailed measurements of every bus in a grid. In contrast, the presented method enables decisions under sparse information with just some buses observable in the grid. Distribution grids are generally not yet fully digitized and observable, so this method can be used for decision-making on the majority of low-voltage grids. On a real low-voltage grid the approach resolves 100\% of violations in the voltage band and 98.8\% of asset overloads. The results show that decisions can also be made on real grids that guarantee sufficient quality for congestion-free grid operation.

Graph neural networks (GNN) are deep learning architectures for graphs. Essentially, a GNN is a distributed message passing algorithm, which is controlled by parameters learned from data. It operates on the vertices of a graph: in each iteration, vertices receive a message on each incoming edge, aggregate these messages, and then update their state based on their current state and the aggregated messages. The expressivity of GNNs can be characterised in terms of certain fragments of first-order logic with counting and the Weisfeiler-Lehman algorithm. The core GNN architecture comes in two different versions. In the first version, a message only depends on the state of the source vertex, whereas in the second version it depends on the states of the source and target vertices. In practice, both of these versions are used, but the theory of GNNs so far mostly focused on the first one. On the logical side, the two versions correspond to two fragments of first-order logic with counting that we call modal and guarded. The question whether the two versions differ in their expressivity has been mostly overlooked in the GNN literature and has only been asked recently (Grohe, LICS'23). We answer this question here. It turns out that the answer is not as straightforward as one might expect. By proving that the modal and guarded fragment of first-order logic with counting have the same expressivity over labelled undirected graphs, we show that in a non-uniform setting the two GNN versions have the same expressivity. However, we also prove that in a uniform setting the second version is strictly more expressive.

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite their practical success, our theoretical understanding of the properties of GNNs remains highly incomplete. Recent theoretical advancements primarily focus on elucidating the coarse-grained expressive power of GNNs, predominantly employing combinatorial techniques. However, these studies do not perfectly align with practice, particularly in understanding the generalization behavior of GNNs when trained with stochastic first-order optimization techniques. In this position paper, we argue that the graph machine learning community needs to shift its attention to developing a balanced theory of graph machine learning, focusing on a more thorough understanding of the interplay of expressive power, generalization, and optimization., Comment: ICML 2024

Machinery for data analysis often requires a numeric representation of the input. Towards that, a common practice is to embed components of structured data into a high-dimensional vector space. We study the embedding of the tuples of a relational database, where existing techniques are often based on optimization tasks over a collection of random walks from the database. The focus of this paper is on the recent FoRWaRD algorithm that is designed for dynamic databases, where walks are sampled by following foreign keys between tuples. Importantly, different walks have different schemas, or "walk schemes", that are derived by listing the relations and attributes along the walk. Also importantly, different walk schemes describe relationships of different natures in the database. We show that by focusing on a few informative walk schemes, we can obtain tuple embedding significantly faster, while retaining the quality. We define the problem of scheme selection for tuple embedding, devise several approaches and strategies for scheme selection, and conduct a thorough empirical study of the performance over a collection of downstream tasks. Our results confirm that with effective strategies for scheme selection, we can obtain high-quality embeddings considerably (e.g., three times) faster, preserve the extensibility to newly inserted tuples, and even achieve an increase in the precision of some tasks., Comment: Accepted by CIKM 2023, 10 pages

We propose and study a framework for quantifying the importance of the choices of parameter values to the result of a query over a database. These parameters occur as constants in logical queries, such as conjunctive queries. In our framework, the importance of a parameter is its SHAP score. This score is a popular instantiation of the game-theoretic Shapley value to measuring the importance of feature values in machine learning models. We make the case for the rationale of using this score by explaining the intuition behind SHAP, and by showing that we arrive at this score in two different, apparently opposing, approaches to quantifying the contribution of a parameter. The application of the SHAP score requires two components in addition to the query and the database: (a) a probability distribution over the combinations of parameter values, and (b) a utility function that measures the similarity between the result for the original parameters and the result for hypothetical parameters. The main question addressed in the paper is the complexity of calculating the SHAP score for different distributions and similarity measures. We first address the case of probabilistically independent parameters. The problem is hard if we consider a fragment of queries that is hard to evaluate (as one would expect), and even for the fragment of acyclic conjunctive queries. In some cases, though, one can efficiently list all relevant parameter combinations, and then the SHAP score can be computed in polynomial time under reasonable general conditions. Also tractable is the case of full acyclic conjunctive queries for certain (natural) similarity functions. We extend our results to conjunctive queries with inequalities between variables and parameters. Finally, we discuss a simple approximation technique for the case of correlated parameters.