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Network motifs are recurrent, small-scale patterns of interactions observed frequently in a system. They shed light on the interplay between the topology and the dynamics of complex networks across various domains. In this work, we focus on the problem of counting occurrences of small sub-hypergraph patterns in very large hypergraphs, where higher-order interactions connect arbitrary numbers of system units. We show how directly exploiting higher-order structures speeds up the counting process compared to traditional data mining techniques for exact motif discovery. Moreover, with hyperedge sampling, performance is further improved at the cost of small errors in the estimation of motif frequency. We evaluate our method on several real-world datasets describing face-to-face interactions, co-authorship and human communication. We show that our approximated algorithm allows us to extract higher-order motifs faster and on a larger scale, beyond the computational limits of an exact approach.

We present a comparison study between a cluster and factor graph representation of LDPC codes. In probabilistic graphical models, cluster graphs retain useful dependence between random variables during inference, which are advantageous in terms of computational cost, convergence speed, and accuracy of marginal probabilities. This study investigates these benefits in the context of LDPC codes and shows that a cluster graph representation outperforms the traditional factor graph representation.

The maximum likelihood method is the best-known method for estimating the probabilities behind the data. However, the conventional method obtains the probability model closest to the empirical distribution, resulting in overfitting. Then regularization methods prevent the model from being excessively close to the wrong probability, but little is known systematically about their performance. The idea of regularization is similar to error-correcting codes, which obtain optimal decoding by mixing suboptimal solutions with an incorrectly received code. The optimal decoding in error-correcting codes is achieved based on gauge symmetry. We propose a theoretically guaranteed regularization in the maximum likelihood method by focusing on a gauge symmetry in Kullback -- Leibler divergence. In our approach, we obtain the optimal model without the need to search for hyperparameters frequently appearing in regularization.

Graph Neural Networks (GNNs) have emerged as formidable resources for processing graph-based information across diverse applications. While the expressive power of GNNs has traditionally been examined in the context of graph-level tasks, their potential for node-level tasks, such as node classification, where the goal is to interpolate missing node labels from the observed ones, remains relatively unexplored. In this study, we investigate the proficiency of GNNs for such classifications, which can also be cast as a function interpolation problem. Explicitly, we focus on ascertaining the optimal configuration of weights and layers required for a GNN to successfully interpolate a band-limited function over Euclidean cubes. Our findings highlight a pronounced efficiency in utilizing GNNs to generalize a bandlimited function within an $\varepsilon$-error margin. Remarkably, achieving this task necessitates only $O_d((\log\varepsilon^{-1})^d)$ weights and $O_d((\log\varepsilon^{-1})^d)$ training samples. We explore how this criterion stacks up against the explicit constructions of currently available Neural Networks (NNs) designed for similar tasks. Significantly, our result is obtained by drawing an innovative connection between the GNN structures and classical sampling theorems. In essence, our pioneering work marks a meaningful contribution to the research domain, advancing our understanding of the practical GNN applications.

This work tackles the problem of finding a good ansatz initialization for Variational Quantum Algorithms (VQAs), by proposing CAFQA, a Clifford Ansatz For Quantum Accuracy. The CAFQA ansatz is a hardware-efficient circuit built with only Clifford gates. In this ansatz, the parameters for the tunable gates are chosen by searching efficiently through the Clifford parameter space via classical simulation. The resulting initial states always equal or outperform traditional classical initialization (e.g., Hartree-Fock), and enable high-accuracy VQA estimations. CAFQA is well-suited to classical computation because: a) Clifford-only quantum circuits can be exactly simulated classically in polynomial time, and b) the discrete Clifford space is searched efficiently via Bayesian Optimization. For the Variational Quantum Eigensolver (VQE) task of molecular ground state energy estimation (up to 18 qubits), CAFQA's Clifford Ansatz achieves a mean accuracy of nearly 99% and recovers as much as 99.99% of the molecular correlation energy that is lost in Hartree-Fock initialization. CAFQA achieves mean accuracy improvements of 6.4x and 56.8x, over the state-of-the-art, on different metrics. The scalability of the approach allows for preliminary ground state energy estimation of the challenging chromium dimer (Cr$_2$) molecule. With CAFQA's high-accuracy initialization, the convergence of VQAs is shown to accelerate by 2.5x, even for small molecules. Furthermore, preliminary exploration of allowing a limited number of non-Clifford (T) gates in the CAFQA framework, shows that as much as 99.9% of the correlation energy can be recovered at bond lengths for which Clifford-only CAFQA accuracy is relatively limited, while remaining classically simulable.

Problems from metric graph theory such as Metric Dimension, Geodetic Set, and Strong Metric Dimension have recently had a strong impact on the field of parameterized complexity by being the first problems in NP to admit double-exponential lower bounds in the treewidth, and even in the vertex cover number for the latter. We initiate the study of enumerating minimal solution sets for these problems and show that they are also of great interest in enumeration. More specifically, we show that enumerating minimal resolving sets in graphs and minimal geodetic sets in split graphs are equivalent to hypergraph dualization, arguably one of the most important open problems in algorithmic enumeration. This provides two new natural examples to a question that emerged in different works this last decade: for which vertex (or edge) set graph property $\Pi$ is the enumeration of minimal (or maximal) subsets satisfying $\Pi$ equivalent to hypergraph dualization? As only very few properties are known to fit within this context -- namely, properties related to minimal domination -- our results make significant progress in characterizing such properties, and provide new angles of approach for tackling hypergraph dualization. In a second step, we consider cases where our reductions do not apply, namely graphs with no long induced paths, and show these cases to be mainly tractable.

We build on a recently proposed method for stepwise explaining solutions of Constraint Satisfaction Problems (CSP) in a human-understandable way. An explanation here is a sequence of simple inference steps where simplicity is quantified using a cost function. The algorithms for explanation generation rely on extracting Minimal Unsatisfiable Subsets (MUS) of a derived unsatisfiable formula, exploiting a one-to-one correspondence between so-called non-redundant explanations and MUSs. However, MUS extraction algorithms do not provide any guarantee of subset minimality or optimality with respect to a given cost function. Therefore, we build on these formal foundations and tackle the main points of improvement, namely how to generate explanations efficiently that are provably optimal (with respect to the given cost metric). For that, we developed (1) a hitting set-based algorithm for finding the optimal constrained unsatisfiable subsets; (2) a method for re-using relevant information over multiple algorithm calls; and (3) methods exploiting domain-specific information to speed up the explanation sequence generation. We experimentally validated our algorithms on a large number of CSP problems. We found that our algorithms outperform the MUS approach in terms of explanation quality and computational time (on average up to 56 % faster than a standard MUS approach).

Bayesian optimization (BO), while proved highly effective for many black-box function optimization tasks, requires practitioners to carefully select priors that well model their functions of interest. Rather than specifying by hand, researchers have investigated transfer learning based methods to automatically learn the priors, e.g. multi-task BO (Swersky et al., 2013), few-shot BO (Wistuba and Grabocka, 2021) and HyperBO (Wang et al., 2022). However, those prior learning methods typically assume that the input domains are the same for all tasks, weakening their ability to use observations on functions with different domains or generalize the learned priors to BO on different search spaces. In this work, we present HyperBO+: a pre-training approach for hierarchical Gaussian processes that enables the same prior to work universally for Bayesian optimization on functions with different domains. We propose a two-step pre-training method and analyze its appealing asymptotic properties and benefits to BO both theoretically and empirically. On real-world hyperparameter tuning tasks that involve multiple search spaces, we demonstrate that HyperBO+ is able to generalize to unseen search spaces and achieves lower regrets than competitive baselines.

Langevin dynamics are widely used in sampling high-dimensional, non-Gaussian distributions whose densities are known up to a normalizing constant. In particular, there is strong interest in unadjusted Langevin algorithms (ULA), which directly discretize Langevin dynamics to estimate expectations over the target distribution. We study the use of transport maps that approximately normalize a target distribution as a way to precondition and accelerate the convergence of Langevin dynamics. We show that in continuous time, when a transport map is applied to Langevin dynamics, the result is a Riemannian manifold Langevin dynamics (RMLD) with metric defined by the transport map. We also show that applying a transport map to an irreversibly-perturbed ULA results in a geometry-informed irreversible perturbation (GiIrr) of the original dynamics. These connections suggest more systematic ways of learning metrics and perturbations, and also yield alternative discretizations of the RMLD described by the map, which we study. Under appropriate conditions, these discretized processes can be endowed with non-asymptotic bounds describing convergence to the target distribution in 2-Wasserstein distance. Illustrative numerical results complement our theoretical claims.

Epistemic Logic Programs (ELPs), extend Answer Set Programming (ASP) with epistemic operators. The semantics of such programs is provided in terms of world views, which are sets of belief sets, i.e., syntactically, sets of sets of atoms. Different semantic approaches propose different characterizations of world views. Recent work has introduced semantic properties that should be met by any semantics for ELPs, like the Epistemic Splitting Property, that, if satisfied, allows to modularly compute world views in a bottom-up fashion, analogously to ``traditional'' ASP. We analyze the possibility of changing the perspective, shifting from a bottom-up to a top-down approach to splitting. We propose a basic top-down approach, which we prove to be equivalent to the bottom-up one. We then propose an extended approach, where our new definition: (i) is provably applicable to many of the existing semantics; (ii) operates similarly to ``traditional'' ASP; (iii) provably coincides under any semantics with the bottom-up notion of splitting at least on the class of Epistemically Stratified Programs (which are, intuitively, those where the use of epistemic operators is stratified); (iv) better adheres to common ASP programming methodology.