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Ultrametric Cluster Hierarchies: IWant'em All!

Neural Information Processing Systems

Hierarchical clustering is a powerful tool for exploratory data analysis, organizing data into a tree of clusterings from which a partition can be chosen. This paper generalizes these ideas by proving that, for any reasonable hierarchy, one can optimally solve any center-based clustering objective over it (such as k-means). Moreover, these solutions can be found exceedingly quickly and are themselves necessarily hierarchical. Thus, given a cluster tree, we show that one can quickly access a plethora of new, equally meaningful hierarchies. Just as in standard hierarchical clustering, one can then choose any desired partition from these new hierarchies. We conclude by verifying the utility of our proposed techniques across datasets, hierarchies, and partitioning schemes.


Improving Decision Trees through the Lens of Parameterized Local Search

Neural Information Processing Systems

Algorithms for learning decision trees often include heuristic local-search operations such as (1) adjusting the threshold of a cut or (2) also exchanging the feature of that cut. We study minimizing the number of classification errors by performing a fixed number of a single type of these operations. Although we discover that the corresponding problems are NP-complete in general, we provide a comprehensive parameterized-complexity analysis with the aim of determining those properties of the problems that explain the hardness and those that make the problems tractable. For instance, we show that the problems remain hard for a small number d of features or small domain size D but the combination of both yields fixed-parameter tractability. That is, the problems are solvable in (D+1)2d |I|O(1) time, where |I|is the size of the input. We also provide a proof-of-concept implementation of this algorithm and report on empirical results.


FOSC-X: An Extended Framework for Optimal Local Cuts and Non-Horizontal Cluster Selection from Clustering Hierarchies

arXiv.org Machine Learning

Extracting a flat clustering solution from a hierarchy is a common task in practical cluster analysis and can be formulated as an optimisation problem. Existing approaches focus on finding a single optimal solution. We introduce FOSC-X, a framework for extracting the top-M globally optimal flat clusterings from local, non-horizontal cuts of a hierarchical cluster tree, while optionally enforcing constraints on the number of clusters. This enables automatic identification of multiple high-quality alternative clusterings that capture different aspects of the hierarchical structure. Without constraints, the top-M problem can be solved in polynomial time using dynamic programming, exploiting the property that locally optimal partial candidates within subtrees can be combined to form globally optimal solutions while automatically determining the number of clusters. However, this can lead to solutions with numbers of clusters that are ultimately undesirable -- e.g., too large to be meaningful or practically analysed within a particular application domain. Imposing cluster-count constraints breaks the optimality property underlying the unconstrained dynamic programming approach, since locally optimal partial candidates may no longer combine into feasible globally optimal solutions. FOSC-X addresses this challenge through a dynamic programming strategy that maintains compact sets of feasible candidates using lower and upper feasibility bounds while pruning infeasible or dominated combinations. The resulting method guarantees optimal rankings of the top-M solutions with linear-time complexity in the number of cluster nodes and dataset size, both with and without cluster-count constraints. Experiments show that FOSC-X efficiently reveals alternative clustering structures overlooked by single-solution extraction methods.


Diffusion-Network Alignment: An Efficient Algorithm and Explicit Probability Bounds

arXiv.org Machine Learning

This paper studies a variation of the classic network alignment problem, named diffusion-network alignment. The goal is to align the vertices of a rooted diffusion tree to the vertices of a network, where the diffusion tree could be from a communication trace or contact tracing, and the network could be an online or offline social network. Different from the classic network alignment where both networks are fully observed, this model captures the information asymmetry of two networks. To solve this problem, this paper presents an efficient algorithm based on tree correlation tests to extract alignment information from local neighborhoods. We analyze the performance of the algorithm in the sparse graph regime and show that with high probability, all matched pairs are correct. Furthermore, for each vertex on the diffusion tree, this paper establishes an explicit lower bound on the probability that the vertex is correctly matched. These lower bounds are depth-dependent and increase as vertices get closer to the root.


Tree-Structured Orthonormal Decomposition of the Aitchison Simplex

arXiv.org Machine Learning

Compositional data -- vectors encoding relative proportions -- arise across scientific domains, including ecology, geochemistry, and genomics. The features in these data often come with known hierarchical structure (e.g., taxonomies, phylogenies, ontologies), yet existing methods either ignore this structure, discard the intrinsic Aitchison geometry, are designed for binary trees, or yield incomplete coordinate systems. We describe PolyILR, a canonical orthonormal decomposition of the Aitchison tangent space aligned with any tree topology. Our construction defines a weighted local geometry at each internal node capturing full branching structure, then lifts these to a global orthonormal basis where every coordinate corresponds to a specific tree location. On microbiome and single-cell benchmarks, PolyILR yields stable, interpretable features and enables inference at multiscale tree resolution. We also establish a novel theoretical connection to softmax classifiers, suggesting possible applications to probabilistic modeling.


A Hierarchical Language Model with Predictable Scaling Laws and Provable Benefits of Reasoning

arXiv.org Machine Learning

We introduce a family of synthetic languages with hierarchical structure -- generated by a broadcast process on trees -- for which the role of context length and reasoning in autoregressive generation can be analyzed precisely. At the heart of our analytic approach is an \emph{exact $k$-gram ansatz} in place of transformers with context length $k$, a substitution we then validate empirically. Using this ansatz we derive explicit asymptotic predictions for distributional statistics of the sequences produced by a trained model, instantiated in two settings. For the \emph{Ising broadcast process} (a soft-constrained language), we prove that the variance of the generated sum scales log-linearly in the context depth and its kurtosis converges to that of a Gaussian -- both deviating from the true language for any sublinear context. For the \emph{coloring broadcast process} (a hard-constrained language) in the freezing regime, bounded-context autoregression produces sequences that, with high probability, are inconsistent with \emph{any} valid coloring of the underlying tree. Together these results imply an $ฮฉ(n)$ lower bound on the context length required to faithfully sample length-$n$ sequences. In contrast, we prove that an autoregressive \emph{reasoning} model with only $ฮ˜(\log n)$ working memory can sample exactly from the true language -- an exponential improvement. We confirm both the lower-bound predictions and the reasoning-based upper bound empirically with transformers trained on the synthetic language; the trained models track our asymptotic predictions quantitatively across a wide range of context sizes.


$\varepsilon$-Good Action Identification in Fixed-Budget Monte Carlo Tree Search

arXiv.org Machine Learning

We study the fixed-budget max-min action identification problem in depth-2 max-min trees, an important special case of Monte Carlo Tree Search. A learner sequentially allocates $T$ samples to leaves and then recommends a subtree whose minimum leaf value is largest. Motivated by approximate planning, we focus on $\varepsilon$-good subtree identification, where any subtree whose min value is within $\varepsilon$ of the optimal maximin value is acceptable. Our main contribution is an $\varepsilon$-agnostic algorithm: it does not require $\varepsilon$ as input, but achieves instance-dependent error bounds for every meaningful $\varepsilon$. We show that the misidentification probability decays as $\exp(-\widetildeฮ˜(T/H_2(\varepsilon)))$, where $H_2(\varepsilon)$ captures both cross-subtree and within-subtree gaps. When each subtree has a single leaf, the problem reduces to standard fixed-budget best-arm identification, and our analysis recovers, up to accelerating factors, known $\varepsilon$-good guarantees for halving-style methods while giving a new $\varepsilon$-good guarantee for Successive Rejects. On the lower-bound side, we provide complementary positive and negative results showing that max-min identification has a different hardness structure from standard $K$-armed bandits. To our knowledge, this is the first provable fixed-budget algorithmic guarantee for max-min action identification.


Horospherical Decision Boundaries for Large Margin Classification in Hyperbolic Space

Neural Information Processing Systems

Hyperbolic spaces have been quite popular in the recent past for representing hierarchically organized data. Further, several classification algorithms for data in these spaces have been proposed in the literature. These algorithms mainly use either hyperplanes or geodesics for decision boundaries in a large margin classifiers setting leading to a non-convex optimization problem. In this paper, we propose a novel large margin classifier based on horospherical decision boundaries that leads to a geodesically convex optimization problem that can be optimized using any Riemannian gradient descent technique guaranteeing a globally optimal solution.


k-Median Clustering via Metric Embedding: Towards Better Initialization with Differential Privacy

Neural Information Processing Systems

We propose a new initialization scheme for the k-median problem in the general metric space (e.g., discrete space induced by graphs), based on the construction of metric embedding tree structure of the data. We propose a novel and efficient search algorithm which finds initial centers that can be used subsequently for the local search algorithm. The so-called HST initialization method can produce initial centers achieving lower error than those from another popular method k-median++, also with higher efficiency when k is not too small. Our HST initialization are then extended to the setting of differential privacy (DP) to generate private initial centers. We show that the error of applying DP local search followed by our private HST initialization improves prior results on the approximation error, and approaches the lower bound within a small factor. Experiments demonstrate the effectiveness of our proposed methods.