We prove new upper and lower bounds on the number of iterations the $k$-dimensional Weisfeiler-Leman algorithm ($k$-WL) requires until stabilization. For $k \geq 3$, we show that $k$-WL stabilizes after at most $O(kn^{k-1}\log n)$ iterations (where $n$ denotes the number of vertices of the input structures), obtaining the first improvement over the trivial upper bound of $n^{k}-1$ and extending a previous upper bound of $O(n \log n)$ for $k=2$ [Lichter et al., LICS 2019]. We complement our upper bounds by constructing $k$-ary relational structures on which $k$-WL requires at least $n^{\Omega(k)}$ iterations to stabilize. This improves over a previous lower bound of $n^{\Omega(k / \log k)}$ [Berkholz, Nordstr\"{o}m, LICS 2016]. We also investigate tradeoffs between the dimension and the iteration number of WL, and show that $d$-WL, where $d = \lceil\frac{3(k+1)}{2}\rceil$, can simulate the $k$-WL algorithm using only $O(k^2 \cdot n^{\lfloor k/2\rfloor + 1} \log n)$ many iterations, but still requires at least $n^{\Omega(k)}$ iterations for any $d$ (that is sufficiently smaller than $n$). The number of iterations required by $k$-WL to distinguish two structures corresponds to the quantifier rank of a sentence distinguishing them in the $(k + 1)$-variable fragment $C_{k+1}$ of first-order logic with counting quantifiers. Hence, our results also imply new upper and lower bounds on the quantifier rank required in the logic $C_{k+1}$, as well as tradeoffs between variable number and quantifier rank.
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The Number needed to treat (NNT) is an efficacy index defined as the average number of patients needed to treat to attain one additional treatment benefit. In observational studies, specifically in epidemiology, the adequacy of the populationwise NNT is questionable since the exposed group characteristics may substantially differ from the unexposed. To address this issue, groupwise efficacy indices were defined: the Exposure Impact Number (EIN) for the exposed group and the Number Needed to Expose (NNE) for the unexposed. Each defined index answers a unique research question since it targets a unique sub-population. In observational studies, the group allocation is typically affected by confounders that might be unmeasured. The available estimation methods that rely either on randomization or the sufficiency of the measured covariates for confounding control will result in inconsistent estimators of the true NNT (EIN, NNE) in such settings. Using Rubin's potential outcomes framework, we explicitly define the NNT and its derived indices as causal contrasts. Next, we introduce a novel method that uses instrumental variables to estimate the three aforementioned indices in observational studies. We present two analytical examples and a corresponding simulation study. The simulation study illustrates that the novel estimators are consistent, unlike the previously available methods, and their confidence intervals meet the nominal coverage rates. Finally, a real-world data example of the effect of vitamin D deficiency on the mortality rate is presented.
We define the relative fractional independence number of two graphs, $G$ and $H$, as $$\alpha^*(G|H)=\max_{W}\frac{\alpha(G\boxtimes W)}{\alpha(H\boxtimes W)},$$ where the maximum is taken over all graphs $W$, $G\boxtimes W$ is the strong product of $G$ and $W$, and $\alpha$ denotes the independence number. We give a non-trivial linear program to compute $\alpha^*(G|H)$ and discuss some of its properties. We show that $$\alpha^*(G|H)\geq \frac{X(G)}{X(H)},$$ where $X(G)$ can be the independence number, the zero-error Shannon capacity, the fractional independence number, the Lov'{a}sz number, or the Schrijver's or Szegedy's variants of the Lov'{a}sz number of a graph $G$. This inequality is the first explicit non-trivial upper bound on the ratio of the invariants of two arbitrary graphs, as mentioned earlier, which can also be used to obtain upper or lower bounds for these invariants. As explicit applications, we present new upper bounds for the ratio of the zero-error Shannon capacity of two Cayley graphs and compute new lower bounds on the Shannon capacity of certain Johnson graphs (yielding the exact value of their Haemers number). Moreover, we show that the relative fractional independence number can be used to present a stronger version of the well-known No-Homomorphism Lemma. The No-Homomorphism Lemma is widely used to show the non-existence of a homomorphism between two graphs and is also used to give an upper bound on the independence number of a graph. Our extension of the No-Homomorphism Lemma is computationally more accessible than its original version.
Grammar compression is a general compression framework in which a string $T$ of length $N$ is represented as a context-free grammar of size $n$ whose language contains only $T$. In this paper, we focus on studying the limitations of algorithms and data structures operating on strings in grammar-compressed form. Previous work focused on proving lower bounds for grammars constructed using algorithms that achieve the approximation ratio $\rho=\mathcal{O}(\text{polylog }N)$. Unfortunately, for the majority of grammar compressors, $\rho$ is either unknown or satisfies $\rho=\omega(\text{polylog }N)$. In their seminal paper, Charikar et al. [IEEE Trans. Inf. Theory 2005] studied seven popular grammar compression algorithms: RePair, Greedy, LongestMatch, Sequential, Bisection, LZ78, and $\alpha$-Balanced. Only one of them ($\alpha$-Balanced) is known to achieve $\rho=\mathcal{O}(\text{polylog }N)$. We develop the first technique for proving lower bounds for data structures and algorithms on grammars that is fully general and does not depend on the approximation ratio $\rho$ of the used grammar compressor. Using this technique, we first prove that $\Omega(\log N/\log \log N)$ time is required for random access on RePair, Greedy, LongestMatch, Sequential, and Bisection, while $\Omega(\log\log N)$ time is required for random access to LZ78. All these lower bounds hold within space $\mathcal{O}(n\text{ polylog }N)$ and match the existing upper bounds. We also generalize this technique to prove several conditional lower bounds for compressed computation. For example, we prove that unless the Combinatorial $k$-Clique Conjecture fails, there is no combinatorial algorithm for CFG parsing on Bisection (for which it holds $\rho=\tilde{\Theta}(N^{1/2})$) that runs in $\mathcal{O}(n^c\cdot N^{3-\epsilon})$ time for all constants $c>0$ and $\epsilon>0$. Previously, this was known only for $c<2\epsilon$.
Cycles are one of the fundamental subgraph patterns and being able to enumerate them in graphs enables important applications in a wide variety of fields, including finance, biology, chemistry, and network science. However, to enable cycle enumeration in real-world applications, efficient parallel algorithms are required. In this work, we propose scalable parallelisation of state-of-the-art sequential algorithms for enumerating simple, temporal, and hop-constrained cycles. First, we focus on the simple cycle enumeration problem and parallelise the algorithms by Johnson and by Read and Tarjan in a fine-grained manner. We theoretically show that our resulting fine-grained parallel algorithms are scalable, with the fine-grained parallel Read-Tarjan algorithm being strongly scalable. In contrast, we show that straightforward coarse-grained parallel versions of these simple cycle enumeration algorithms that exploit edge- or vertex-level parallelism are not scalable. Next, we adapt our fine-grained approach to enable the enumeration of cycles under time-window, temporal, and hop constraints. Our evaluation on a cluster with 256 CPU cores that can execute up to 1024 simultaneous threads demonstrates a near-linear scalability of our fine-grained parallel algorithms when enumerating cycles under the aforementioned constraints. On the same cluster, our fine-grained parallel algorithms achieve, on average, one order of magnitude speedup compared to the respective coarse-grained parallel versions of the state-of-the-art algorithms for cycle enumeration. The performance gap between the fine-grained and the coarse-grained parallel algorithms increases as we use more CPU cores.
We introduce a Parametric Information Maximization (PIM) model for the Generalized Category Discovery (GCD) problem. Specifically, we propose a bi-level optimization formulation, which explores a parameterized family of objective functions, each evaluating a weighted mutual information between the features and the latent labels, subject to supervision constraints from the labeled samples. Our formulation mitigates the class-balance bias encoded in standard information maximization approaches, thereby handling effectively both short-tailed and long-tailed data sets. We report extensive experiments and comparisons demonstrating that our PIM model consistently sets new state-of-the-art performances in GCD across six different datasets, more so when dealing with challenging fine-grained problems.
The last decade has seen many attempts to generalise the definition of modes, or MAP estimators, of a probability distribution $\mu$ on a space $X$ to the case that $\mu$ has no continuous Lebesgue density, and in particular to infinite-dimensional Banach and Hilbert spaces $X$. This paper examines the properties of and connections among these definitions. We construct a systematic taxonomy -- or `periodic table' -- of modes that includes the established notions as well as large hitherto-unexplored classes. We establish implications between these definitions and provide counterexamples to distinguish them. We also distinguish those definitions that are merely `grammatically correct' from those that are `meaningful' in the sense of satisfying certain `common-sense' axioms for a mode, among them the correct handling of discrete measures and those with continuous Lebesgue densities. However, despite there being 17 such `meaningful' definitions of mode, we show that none of them satisfy the `merging property', under which the modes of $\mu|_{A}$, $\mu|_{B}$ and $\mu|_{A \cup B}$ enjoy a straightforward relationship for well-separated positive-mass events $A,B \subseteq X$.
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing the Hamiltonian, for which a classical algorithm typically requires a computational complexity that scales cubically with respect to the number of electrons. This limits DFT's applicability to large-scale problems with complex chemical environments and microstructures. This article presents a quantum algorithm that has a linear scaling with respect to the number of atoms, which is much smaller than the number of electrons. Our algorithm leverages the quantum singular value transformation (QSVT) to generate a quantum circuit to encode the density-matrix, and an estimation method for computing the output electron density. In addition, we present a randomized block coordinate fixed-point method to accelerate the self-consistent field calculations by reducing the number of components of the electron density that needs to be estimated. The proposed framework is accompanied by a rigorous error analysis that quantifies the function approximation error, the statistical fluctuation, and the iteration complexity. In particular, the analysis of our self-consistent iterations takes into account the measurement noise from the quantum circuit. These advancements offer a promising avenue for tackling large-scale DFT problems, enabling simulations of complex systems that were previously computationally infeasible.
Off-policy evaluation (OPE) aims to estimate the benefit of following a counterfactual sequence of actions, given data collected from executed sequences. However, existing OPE estimators often exhibit high bias and high variance in problems involving large, combinatorial action spaces. We investigate how to mitigate this issue using factored action spaces i.e. expressing each action as a combination of independent sub-actions from smaller action spaces. This approach facilitates a finer-grained analysis of how actions differ in their effects. In this work, we propose a new family of "decomposed" importance sampling (IS) estimators based on factored action spaces. Given certain assumptions on the underlying problem structure, we prove that the decomposed IS estimators have less variance than their original non-decomposed versions, while preserving the property of zero bias. Through simulations, we empirically verify our theoretical results, probing the validity of various assumptions. Provided with a technique that can derive the action space factorisation for a given problem, our work shows that OPE can be improved "for free" by utilising this inherent problem structure.
The general consensus is that the Multiplicative Extended Kalman Filter (MEKF) is superior to the Additive Extended Kalman Filter (AEKF) based on a wealth of theoretical evidence. This paper deals with a practical comparison between the two filters in simulation with the goal of verifying if the previous theoretical foundations are true. The AEKF and MEKF are two variants of the Extended Kalman Filter that differ in their approach to linearizing the system dynamics. The AEKF uses an additive correction term to update the state estimate, while the MEKF uses a multiplicative correction term. The two also differ in the state of which they use. The AEKF uses the quaternion as its state while the MEKF uses the Gibbs vector as its state. The results show that the MEKF consistently outperforms the AEKF in terms of estimation accuracy with lower uncertainty. The AEKF is more computationally efficient, but the difference is so low that it is almost negligible and it has no effect on a real-time application. Overall, the results suggest that the MEKF is a better choise for satellite attitude estimation due to its superior estimation accuracy and lower uncertainty, which agrees with the statements from previous work
Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.
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