Daily Papers

In this paper we demonstrate how sub-Riemannian geometry can be used for manifold learning and surface reconstruction by combining local linear approximations of a point cloud to obtain lower dimensional bundles. Local approximations obtained by local PCAs are collected into a rank k tangent subbundle on R^d, k<d, which we call a principal subbundle. This determines a sub-Riemannian metric on R^d. We show that sub-Riemannian geodesics with respect to this metric can successfully be applied to a number of important problems, such as: explicit construction of an approximating submanifold M, construction of a representation of the point-cloud in R^k, and computation of distances between observations, taking the learned geometry into account. The reconstruction is guaranteed to equal the true submanifold in the limit case where tangent spaces are estimated exactly. Via simulations, we show that the framework is robust when applied to noisy data. Furthermore, the framework generalizes to observations on an a priori known Riemannian manifold.

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of target data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at https://github.com/BIT-DA/EADA.

Computing the optimal transport distance between statistical distributions is a fundamental task in machine learning. One remarkable recent advancement is entropic regularization and the Sinkhorn algorithm, which utilizes only matrix scaling and guarantees an approximated solution with near-linear runtime. Despite the success of the Sinkhorn algorithm, its runtime may still be slow due to the potentially large number of iterations needed for convergence. To achieve possibly super-exponential convergence, we present Sinkhorn-Newton-Sparse (SNS), an extension to the Sinkhorn algorithm, by introducing early stopping for the matrix scaling steps and a second stage featuring a Newton-type subroutine. Adopting the variational viewpoint that the Sinkhorn algorithm maximizes a concave Lyapunov potential, we offer the insight that the Hessian matrix of the potential function is approximately sparse. Sparsification of the Hessian results in a fast O(n^2) per-iteration complexity, the same as the Sinkhorn algorithm. In terms of total iteration count, we observe that the SNS algorithm converges orders of magnitude faster across a wide range of practical cases, including optimal transportation between empirical distributions and calculating the Wasserstein W_1, W_2 distance of discretized densities. The empirical performance is corroborated by a rigorous bound on the approximate sparsity of the Hessian matrix.

We introduce fastabx, a high-performance Python library for building ABX discrimination tasks. ABX is a measure of the separation between generic categories of interest. It has been used extensively to evaluate phonetic discriminability in self-supervised speech representations. However, its broader adoption has been limited by the absence of adequate tools. fastabx addresses this gap by providing a framework capable of constructing any type of ABX task while delivering the efficiency necessary for rapid development cycles, both in task creation and in calculating distances between representations. We believe that fastabx will serve as a valuable resource for the broader representation learning community, enabling researchers to systematically investigate what information can be directly extracted from learned representations across several domains beyond speech processing. The source code is available at https://github.com/bootphon/fastabx.

In this paper, we give an in-depth analysis on the mathematical problem formulations and the probabilistic optimization explorations for some of the key components in Transformer model [33] in the field of generative AI. We explore and discuss some potential further enhancement for current state of the art methods for some key underlying technologies of generative AI models from algorithmic and probabilistic optimization perspective. In particular, we present an optimal solution for sub-word encoding (SWE) based on similar initial settings as that of byte-pair encoding (BPE) algorithm in [9] with similar objectives as that of WordPiece approach in [28, 31] to maximize the likelihood of the training data. We also present cross entropy optimization method to optimize hyperparameters for word2vec model [17]. In addition, we propose a factored combination of rotary positional encoding (RoPE) [32] and attention with linear biases (ALiBi) [23] with a harmonic series. We also present a probabilistic FlashAttention [6, 7] (PrFlashAttention) method with a probability distribution over block distances in the matrix to decide which block is likely to participate in a given round of attention computation while maintaining the lower triangle shape of the tensor for autoregressive language models by re-shaping the tensors. Finally, we present staircase adaptive quantization (SAQ) of key-value (KV) cache for multi-query attention (MQA) based on the framework presented in [16] to have gradual quantization degradation while achieving reasonable model quality and cost savings.

Efficient computation or approximation of Levenshtein distance, a widely-used metric for evaluating sequence similarity, has attracted significant attention with the emergence of DNA storage and other biological applications. Sequence embedding, which maps Levenshtein distance to a conventional distance between embedding vectors, has emerged as a promising solution. In this paper, a novel neural network-based sequence embedding technique using Poisson regression is proposed. We first provide a theoretical analysis of the impact of embedding dimension on model performance and present a criterion for selecting an appropriate embedding dimension. Under this embedding dimension, the Poisson regression is introduced by assuming the Levenshtein distance between sequences of fixed length following a Poisson distribution, which naturally aligns with the definition of Levenshtein distance. Moreover, from the perspective of the distribution of embedding distances, Poisson regression approximates the negative log likelihood of the chi-squared distribution and offers advancements in removing the skewness. Through comprehensive experiments on real DNA storage data, we demonstrate the superior performance of the proposed method compared to state-of-the-art approaches.

Optimal transport (OT) has gained popularity due to its various applications in fields such as machine learning, statistics, and signal processing. However, the balanced mass requirement limits its performance in practical problems. To address these limitations, variants of the OT problem, including unbalanced OT, Optimal partial transport (OPT), and Hellinger Kantorovich (HK), have been proposed. In this paper, we propose the Linear optimal partial transport (LOPT) embedding, which extends the (local) linearization technique on OT and HK to the OPT problem. The proposed embedding allows for faster computation of OPT distance between pairs of positive measures. Besides our theoretical contributions, we demonstrate the LOPT embedding technique in point-cloud interpolation and PCA analysis.

To characterize the location (mean, median) of a set of graphs, one needs a notion of centrality that is adapted to metric spaces, since graph sets are not Euclidean spaces. A standard approach is to consider the Frechet mean. In this work, we equip a set of graphs with the pseudometric defined by the norm between the eigenvalues of their respective adjacency matrix. Unlike the edit distance, this pseudometric reveals structural changes at multiple scales, and is well adapted to studying various statistical problems for graph-valued data. We describe an algorithm to compute an approximation to the sample Frechet mean of a set of undirected unweighted graphs with a fixed size using this pseudometric.

We introduce and analyze distance preservation games (DPGs). In DPGs, agents express ideal distances to other agents and need to choose locations in the unit interval while preserving their ideal distances as closely as possible. We analyze the existence and computation of location profiles that are jump stable (i.e., no agent can benefit by moving to another location) or welfare optimal for DPGs, respectively. Specifically, we prove that there are DPGs without jump stable location profiles and identify important cases where such outcomes always exist and can be computed efficiently. Similarly, we show that finding welfare optimal location profiles is NP-complete and present approximation algorithms for finding solutions with social welfare close to optimal. Finally, we prove that DPGs have a price of anarchy of at most 2.

Graph Edit Distance (GED) measures the (dis-)similarity between two given graphs, in terms of the minimum-cost edit sequence that transforms one graph to the other. However, the exact computation of GED is NP-Hard, which has recently motivated the design of neural methods for GED estimation. However, they do not explicitly account for edit operations with different costs. In response, we propose GRAPHEDX, a neural GED estimator that can work with general costs specified for the four edit operations, viz., edge deletion, edge addition, node deletion and node addition. We first present GED as a quadratic assignment problem (QAP) that incorporates these four costs. Then, we represent each graph as a set of node and edge embeddings and use them to design a family of neural set divergence surrogates. We replace the QAP terms corresponding to each operation with their surrogates. Computing such neural set divergence require aligning nodes and edges of the two graphs. We learn these alignments using a Gumbel-Sinkhorn permutation generator, additionally ensuring that the node and edge alignments are consistent with each other. Moreover, these alignments are cognizant of both the presence and absence of edges between node-pairs. Experiments on several datasets, under a variety of edit cost settings, show that GRAPHEDX consistently outperforms state-of-the-art methods and heuristics in terms of prediction error.

Large Language Models (LLMs) have made significant strides in natural language generation but often face challenges in tasks requiring precise calculations and structural analysis. This paper investigates the performance of state-of-the-art LLMs on language complexity measurement tasks, through the computation of the LIX readability metric and Average Dependency Distance (ADD). Using Swedish high school and university-level essays, we evaluate the models' abilities to compute LIX scores and perform dependency parsing, comparing their results to established ground truths. Our findings reveal that while all models demonstrate some capacity for these tasks, ChatGPT-o1-mini performs most consistently, achieving the highest accuracy in both LIX computation and dependency parsing. Additionally, we observe a strong significant correlation -0.875 p 0.026 (N=6) between the models' accuracy in computing LIX and their overall performance on the Massive Multitask Language Understanding (MMLU) benchmark. These results suggest that language complexity measurement abilities can serve as a noisy zero-shot proxies for assessing the general capabilities of LLMs, providing a practical method for model evaluation without the need for extensive benchmarking datasets.

This paper presents a novel approach to calculating the Levenshtein (edit) distance within the framework of Fully Homomorphic Encryption (FHE), specifically targeting third-generation schemes like TFHE. Edit distance computations are essential in applications across finance and genomics, such as DNA sequence alignment. We introduce an optimised algorithm that significantly reduces the cost of edit distance calculations called Leuvenshtein. This algorithm specifically reduces the number of programmable bootstraps (PBS) needed per cell of the calculation, lowering it from approximately 94 operations -- required by the conventional Wagner-Fisher algorithm -- to just 1. Additionally, we propose an efficient method for performing equality checks on characters, reducing ASCII character comparisons to only 2 PBS operations. Finally, we explore the potential for further performance improvements by utilising preprocessing when one of the input strings is unencrypted. Our Leuvenshtein achieves up to 278times faster performance compared to the best available TFHE implementation and up to 39times faster than an optimised implementation of the Wagner-Fisher algorithm. Moreover, when offline preprocessing is possible due to the presence of one unencrypted input on the server side, an additional 3times speedup can be achieved.

Climate change is profoundly affecting nearly all aspects of life on earth, including human societies, economies and health. Various human activities are responsible for significant greenhouse gas emissions, including data centres and other sources of large-scale computation. Although many important scientific milestones have been achieved thanks to the development of high-performance computing, the resultant environmental impact has been underappreciated. In this paper, we present a methodological framework to estimate the carbon footprint of any computational task in a standardised and reliable way, based on the processing time, type of computing cores, memory available and the efficiency and location of the computing facility. Metrics to interpret and contextualise greenhouse gas emissions are defined, including the equivalent distance travelled by car or plane as well as the number of tree-months necessary for carbon sequestration. We develop a freely available online tool, Green Algorithms (www.green-algorithms.org), which enables a user to estimate and report the carbon footprint of their computation. The Green Algorithms tool easily integrates with computational processes as it requires minimal information and does not interfere with existing code, while also accounting for a broad range of CPUs, GPUs, cloud computing, local servers and desktop computers. Finally, by applying Green Algorithms, we quantify the greenhouse gas emissions of algorithms used for particle physics simulations, weather forecasts and natural language processing. Taken together, this study develops a simple generalisable framework and freely available tool to quantify the carbon footprint of nearly any computation. Combined with a series of recommendations to minimise unnecessary CO2 emissions, we hope to raise awareness and facilitate greener computation.

Neural language models are probabilistic models of human text. They are predominantly trained using maximum likelihood estimation (MLE), which is equivalent to minimizing the forward cross-entropy between the empirical data distribution and the model distribution. However, various degeneration phenomena are still widely observed when decoding from the distributions learned by such models. We establish that the forward cross-entropy is suboptimal as a distance metric for aligning human and model distribution due to its (1) recall-prioritization (2) negative diversity ignorance and (3) train-test mismatch. In this paper, we propose Earth Mover Distance Optimization (EMO) for auto-regressive language modeling. EMO capitalizes on the inherent properties of earth mover distance to address the aforementioned challenges. Due to the high complexity of direct computation, we further introduce a feasible upper bound for EMO to ease end-to-end training. Upon extensive evaluation of language models trained using EMO and MLE. We find that EMO demonstrates a consistently better language modeling performance than MLE across domains. Moreover, EMO demonstrates noteworthy enhancements in downstream performance with minimal fine-tuning on merely 25,000 sentences. This highlights the tremendous potential of EMO as a lightweight calibration method for enhancing large-scale pre-trained language models.

We propose conditional flows of the maximum mean discrepancy (MMD) with the negative distance kernel for posterior sampling and conditional generative modeling. This MMD, which is also known as energy distance, has several advantageous properties like efficient computation via slicing and sorting. We approximate the joint distribution of the ground truth and the observations using discrete Wasserstein gradient flows and establish an error bound for the posterior distributions. Further, we prove that our particle flow is indeed a Wasserstein gradient flow of an appropriate functional. The power of our method is demonstrated by numerical examples including conditional image generation and inverse problems like superresolution, inpainting and computed tomography in low-dose and limited-angle settings.

We introduce LDL, a fast and robust algorithm that localizes a panorama to a 3D map using line segments. LDL focuses on the sparse structural information of lines in the scene, which is robust to illumination changes and can potentially enable efficient computation. While previous line-based localization approaches tend to sacrifice accuracy or computation time, our method effectively observes the holistic distribution of lines within panoramic images and 3D maps. Specifically, LDL matches the distribution of lines with 2D and 3D line distance functions, which are further decomposed along principal directions of lines to increase the expressiveness. The distance functions provide coarse pose estimates by comparing the distributional information, where the poses are further optimized using conventional local feature matching. As our pipeline solely leverages line geometry and local features, it does not require costly additional training of line-specific features or correspondence matching. Nevertheless, our method demonstrates robust performance on challenging scenarios including object layout changes, illumination shifts, and large-scale scenes, while exhibiting fast pose search terminating within a matter of milliseconds. We thus expect our method to serve as a practical solution for line-based localization, and complement the well-established point-based paradigm. The code for LDL is available through the following link: https://github.com/82magnolia/panoramic-localization.

A collection of robust Mahalanobis distances for multivariate outlier detection is proposed, based on the notion of shrinkage. Robust intensity and scaling factors are optimally estimated to define the shrinkage. Some properties are investigated, such as affine equivariance and breakdown value. The performance of the proposal is illustrated through the comparison to other techniques from the literature, in a simulation study and with a real dataset. The behavior when the underlying distribution is heavy-tailed or skewed, shows the appropriateness of the method when we deviate from the common assumption of normality. The resulting high correct detection rates and low false detection rates in the vast majority of cases, as well as the significantly smaller computation time shows the advantages of our proposal.

Likelihood-free inference methods typically make use of a distance between simulated and real data. A common example is the maximum mean discrepancy (MMD), which has previously been used for approximate Bayesian computation, minimum distance estimation, generalised Bayesian inference, and within the nonparametric learning framework. The MMD is commonly estimated at a root-m rate, where m is the number of simulated samples. This can lead to significant computational challenges since a large m is required to obtain an accurate estimate, which is crucial for parameter estimation. In this paper, we propose a novel estimator for the MMD with significantly improved sample complexity. The estimator is particularly well suited for computationally expensive smooth simulators with low- to mid-dimensional inputs. This claim is supported through both theoretical results and an extensive simulation study on benchmark simulators.

As Large Language Models (LLMs) become integral software components in modern applications, unauthorized model derivations through fine-tuning, merging, and redistribution have emerged as critical software engineering challenges. Unlike traditional software where clone detection and license compliance are well-established, the LLM ecosystem lacks effective mechanisms to detect model lineage and enforce licensing agreements. This gap is particularly problematic when open-source model creators, such as Meta's LLaMA, require derivative works to maintain naming conventions for attribution, yet no technical means exist to verify compliance. To fill this gap, treating LLMs as software artifacts requiring provenance tracking, we present TensorGuard, a gradient-based fingerprinting framework for LLM similarity detection and family classification. Our approach extracts model-intrinsic behavioral signatures by analyzing gradient responses to random input perturbations across tensor layers, operating independently of training data, watermarks, or specific model formats. TensorGuard supports the widely-adopted safetensors format and constructs high-dimensional fingerprints through statistical analysis of gradient features. These fingerprints enable two complementary capabilities: direct pairwise similarity assessment between arbitrary models through distance computation, and systematic family classification of unknown models via the K-Means clustering algorithm with domain-informed centroid initialization using known base models. Experimental evaluation on 58 models comprising 8 base models and 50 derivatives across five model families (Llama, Qwen, Gemma, Phi, Mistral) demonstrates 94% classification accuracy under our centroid-initialized K-Means clustering.

Understanding spatial location and relationships is a fundamental capability for modern artificial intelligence systems. Insights from human spatial cognition provide valuable guidance in this domain. Neuroscientific discoveries have highlighted the role of grid cells as a fundamental neural component for spatial representation, including distance computation, path integration, and scale discernment. In this paper, we introduce a novel positional encoding scheme inspired by Fourier analysis and the latest findings in computational neuroscience regarding grid cells. Assuming that grid cells encode spatial position through a summation of Fourier basis functions, we demonstrate the translational invariance of the grid representation during inner product calculations. Additionally, we derive an optimal grid scale ratio for multi-dimensional Euclidean spaces based on principles of biological efficiency. Utilizing these computational principles, we have developed a Grid-cell inspired Positional Encoding technique, termed GridPE, for encoding locations within high-dimensional spaces. We integrated GridPE into the Pyramid Vision Transformer architecture. Our theoretical analysis shows that GridPE provides a unifying framework for positional encoding in arbitrary high-dimensional spaces. Experimental results demonstrate that GridPE significantly enhances the performance of transformers, underscoring the importance of incorporating neuroscientific insights into the design of artificial intelligence systems.

Large Language Models (LLMs) are increasingly deployed in applications that interact with the physical world, such as navigation, robotics, or mapping, making robust geospatial reasoning a critical capability. Despite that, LLMs' ability to reason about GPS coordinates and real-world geography remains underexplored. We introduce GPSBench, a dataset of 57,800 samples across 17 tasks for evaluating geospatial reasoning in LLMs, spanning geometric coordinate operations (e.g., distance and bearing computation) and reasoning that integrates coordinates with world knowledge. Focusing on intrinsic model capabilities rather than tool use, we evaluate 14 state-of-the-art LLMs and find that GPS reasoning remains challenging, with substantial variation across tasks: models are generally more reliable at real-world geographic reasoning than at geometric computations. Geographic knowledge degrades hierarchically, with strong country-level performance but weak city-level localization, while robustness to coordinate noise suggests genuine coordinate understanding rather than memorization. We further show that GPS-coordinate augmentation can improve in downstream geospatial tasks, and that finetuning induces trade-offs between gains in geometric computation and degradation in world knowledge. Our dataset and reproducible code are available at https://github.com/joey234/gpsbench

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels and memory-bound pipelines that underutilize GPUs. We show that a missing principle is making GNN-MD IO-aware, carefully accounting for reads and writes between GPU high-bandwidth memory (HBM) and on-chip SRAM. We present FlashSchNet, an efficient and accurate IO-aware SchNet-style GNN-MD framework built on four techniques: (1) flash radial basis, which fuses pairwise distance computation, Gaussian basis expansion, and cosine envelope into a single tiled pass, computing each distance once and reusing it across all basis functions; (2) flash message passing, which fuses cutoff, neighbor gather, filter multiplication, and reduction to avoid materializing edge tensors in HBM; (3) flash aggregation, which reformulates scatter-add via CSR segment reduce, reducing atomic writes by a factor of feature dimension and enabling contention-free accumulation in both forward and backward passes; (4) channel-wise 16-bit quantization that exploits the low per-channel dynamic range in SchNet MLP weights to further improve throughput with negligible accuracy loss. On a single NVIDIA RTX PRO 6000, FlashSchNet achieves 1000 ns/day aggregate simulation throughput over 64 parallel replicas on coarse-grained (CG) protein containing 269 beads (6.5x faster than CGSchNet baseline with 80% reduction of peak memory), surpassing classical force fields (e.g. MARTINI) while retaining SchNet-level accuracy and transferability.

Multi-vector document retrieval systems, such as ColPali, excel in fine-grained matching for complex queries but incur significant storage and computational costs due to their reliance on high-dimensional patch embeddings and late-interaction scoring. To address these challenges, we propose HPC-ColPali, a Hierarchical Patch Compression framework that enhances the efficiency of ColPali while preserving its retrieval accuracy. Our approach integrates three innovative techniques: (1) K-Means quantization, which compresses patch embeddings into 1-byte centroid indices, achieving up to 32times storage reduction; (2) attention-guided dynamic pruning, utilizing Vision-Language Model attention weights to retain only the top-p% most salient patches, reducing late-interaction computation by up to 60\% with less than 2\% nDCG@10 loss; and (3) optional binary encoding of centroid indices into b-bit strings (b=lceillog_2 Krceil), enabling rapid Hamming distance-based similarity search for resource-constrained environments. Evaluated on the ViDoRe and SEC-Filings datasets, HPC-ColPali achieves 30--50\% lower query latency under HNSW indexing while maintaining high retrieval precision. When integrated into a Retrieval-Augmented Generation pipeline for legal summarization, it reduces hallucination rates by 30\% and halves end-to-end latency. These advancements establish HPC-ColPali as a scalable and efficient solution for multi-vector document retrieval across diverse applications. Code is available at https://github.com/DngBack/HPC-ColPali.

We present a new regular grid search algorithm for quick fixed-radius nearest-neighbor lookup developed in Python. This module indexes a set of k-dimensional points in a regular grid, with optional periodic conditions, providing a fast approach for nearest neighbors queries. In this first installment we provide three types of queries: bubble, shell and the nth-nearest; as well as three different metrics of interest in astronomy: the euclidean and two distance functions in spherical coordinates of varying precision, haversine and Vincenty; and the possibility of providing a custom distance function. This package results particularly useful for large datasets where a brute-force search turns impractical.

Given a database of bit strings A_1,ldots,A_min {0,1}^n, a fundamental data structure task is to estimate the distances between a given query Bin {0,1}^n with all the strings in the database. In addition, one might further want to ensure the integrity of the database by releasing these distance statistics in a secure manner. In this work, we propose differentially private (DP) data structures for this type of tasks, with a focus on Hamming and edit distance. On top of the strong privacy guarantees, our data structures are also time- and space-efficient. In particular, our data structure is epsilon-DP against any sequence of queries of arbitrary length, and for any query B such that the maximum distance to any string in the database is at most k, we output m distance estimates. Moreover, - For Hamming distance, our data structure answers any query in widetilde O(mk+n) time and each estimate deviates from the true distance by at most widetilde O(k/e^{epsilon/log k}); - For edit distance, our data structure answers any query in widetilde O(mk^2+n) time and each estimate deviates from the true distance by at most widetilde O(k/e^{epsilon/(log k log n)}). For moderate k, both data structures support sublinear query operations. We obtain these results via a novel adaptation of the randomized response technique as a bit flipping procedure, applied to the sketched strings.

English. This document aims to study the best algorithms to verify the belonging of a specific document to a related domain by comparing different methods for calculating the distance between two vectors. This study has been made possible with the help of the structures made available by the Apache Spark framework. Starting from the study illustrated in the publication "New frontier of textual classification: Big data and distributed calculus" by Massimiliano Morrelli et al., We wanted to carry out a study on the possible implementation of a solution capable of calculating the Similarity of a sentence using the distributed environment. Italiano. Il presente documento persegue l'obiettivo di studiare gli algoritmi migliori per verificare l'appartenenza di un determinato documento a un relativo dominio tramite un confronto di diversi metodi per il calcolo della distanza fra due vettori. Tale studio \`e stato condotto con l'ausilio delle strutture messe a disposizione dal framework Apache Spark. Partendo dallo studio illustrato nella pubblicazione "Nuova frontiera della classificazione testuale: Big data e calcolo distribuito" di Massimiliano Morrelli et al., si \`e voluto realizzare uno studio sulla possibile implementazione di una soluzione in grado di calcolare la Similarit\`a di una frase sfruttando l'ambiente distribuito.

As unmanned aerial systems (UASs) increasingly integrate into the US national airspace system, there is an increasing need to characterize how commercial and recreational UASs may encounter each other. To inform the development and evaluation of safety critical technologies, we demonstrate a methodology to analytically calculate all potential relative geometries between different UAS operations performing inspection missions. This method is based on a previously demonstrated technique that leverages open source geospatial information to generate representative unmanned aircraft trajectories. Using open source data and parallel processing techniques, we performed trillions of calculations to estimate the relative horizontal distance between geospatial points across sixteen locations.

We study the classic Text-to-Pattern Hamming Distances problem: given a pattern P of length m and a text T of length n, both over a polynomial-size alphabet, compute the Hamming distance between P and T[i, ., . , i+m-1] for every shift i, under the standard Word-RAM model with Theta(log n)-bit words. - We provide an O(nm) time Las Vegas randomized algorithm for this problem, beating the decades-old O(n m log m) running time [Abrahamson, SICOMP 1987]. We also obtain a deterministic algorithm, with a slightly higher O(nm(log mloglog m)^{1/4}) running time. Our randomized algorithm extends to the k-bounded setting, with running time Obig(n+nk{m}big), removing all the extra logarithmic factors from earlier algorithms [Gawrychowski and Uzna\'{n}ski, ICALP 2018; Chan, Golan, Kociumaka, Kopelowitz and Porat, STOC 2020]. - For the (1+epsilon)-approximate version of Text-to-Pattern Hamming Distances, we give an O(epsilon^{-0.93}n) time Monte Carlo randomized algorithm, beating the previous O(epsilon^{-1}n) running time [Kopelowitz and Porat, FOCS 2015; Kopelowitz and Porat, SOSA 2018]. Our approximation algorithm exploits a connection with 3SUM, and uses a combination of Fredman's trick, equality matrix product, and random sampling; in particular, we obtain new results on approximate counting versions of 3SUM and Exact Triangle, which may be of independent interest. Our exact algorithms use a novel combination of hashing, bit-packed FFT, and recursion; in particular, we obtain a faster algorithm for computing the sumset of two integer sets, in the regime when the universe size is close to quadratic in the number of elements. We also prove a fine-grained equivalence between the exact Text-to-Pattern Hamming Distances problem and a range-restricted, counting version of 3SUM.

Computing distances and finding shortest paths in massive real-world networks is a fundamental algorithmic task in network analysis. There are two main approaches to solving this task. On one hand are traversal-based algorithms like bidirectional breadth-first search (BiBFS) with no preprocessing step and slow individual distance inquiries. On the other hand are indexing-based approaches, which maintain a large index. This allows for answering individual inquiries very fast; however, index creation is prohibitively expensive. We seek to bridge these two extremes: quickly answer distance inquiries without the need for costly preprocessing. In this work, we propose a new algorithm and data structure, WormHole, for approximate shortest path computations. WormHole leverages structural properties of social networks to build a sublinearly sized index, drawing upon the explicit core-periphery decomposition of Ben-Eliezer et al. Empirically, the preprocessing time of WormHole improves upon index-based solutions by orders of magnitude, and individual inquiries are consistently much faster than in BiBFS. The acceleration comes at the cost of a minor accuracy trade-off. Nonetheless, our empirical evidence demonstrates that WormHole accurately answers essentially all inquiries within a maximum additive error of 2. We complement these empirical results with provable theoretical guarantees, showing that WormHole requires n^{o(1)} node queries per distance inquiry in random power-law networks. In contrast, any approach without a preprocessing step requires n^{Ω(1)} queries for the same task. WormHole does not require reading the whole graph. Unlike the vast majority of index-based algorithms, it returns paths, not just distances. For faster inquiry times, it can be combined effectively with other index-based solutions, by running them only on the sublinear core.

We show the existence of a Locality-Sensitive Hashing (LSH) family for the angular distance that yields an approximate Near Neighbor Search algorithm with the asymptotically optimal running time exponent. Unlike earlier algorithms with this property (e.g., Spherical LSH [Andoni, Indyk, Nguyen, Razenshteyn 2014], [Andoni, Razenshteyn 2015]), our algorithm is also practical, improving upon the well-studied hyperplane LSH [Charikar, 2002] in practice. We also introduce a multiprobe version of this algorithm, and conduct experimental evaluation on real and synthetic data sets. We complement the above positive results with a fine-grained lower bound for the quality of any LSH family for angular distance. Our lower bound implies that the above LSH family exhibits a trade-off between evaluation time and quality that is close to optimal for a natural class of LSH functions.

Hyperbolic embeddings offer excellent quality with few dimensions when embedding hierarchical data structures like synonym or type hierarchies. Given a tree, we give a combinatorial construction that embeds the tree in hyperbolic space with arbitrarily low distortion without using optimization. On WordNet, our combinatorial embedding obtains a mean-average-precision of 0.989 with only two dimensions, while Nickel et al.'s recent construction obtains 0.87 using 200 dimensions. We provide upper and lower bounds that allow us to characterize the precision-dimensionality tradeoff inherent in any hyperbolic embedding. To embed general metric spaces, we propose a hyperbolic generalization of multidimensional scaling (h-MDS). We show how to perform exact recovery of hyperbolic points from distances, provide a perturbation analysis, and give a recovery result that allows us to reduce dimensionality. The h-MDS approach offers consistently low distortion even with few dimensions across several datasets. Finally, we extract lessons from the algorithms and theory above to design a PyTorch-based implementation that can handle incomplete information and is scalable.

We define and investigate the problem of c-approximate window search: approximate nearest neighbor search where each point in the dataset has a numeric label, and the goal is to find nearest neighbors to queries within arbitrary label ranges. Many semantic search problems, such as image and document search with timestamp filters, or product search with cost filters, are natural examples of this problem. We propose and theoretically analyze a modular tree-based framework for transforming an index that solves the traditional c-approximate nearest neighbor problem into a data structure that solves window search. On standard nearest neighbor benchmark datasets equipped with random label values, adversarially constructed embeddings, and image search embeddings with real timestamps, we obtain up to a 75times speedup over existing solutions at the same level of recall.

The Distance Geometry Problem (DGP) seeks to find positions for a set of points in geometric space when some distances between pairs of these points are known. The so-called discretization assumptions allow to discretize the search space of DGP instances. In this paper, we study the Discretizable Molecular Distance Geometry Problem whose feasible solutions provide a discretization scheme for the DGP. We propose the first constraint programming formulations as well as a set of checks for proving infeasibility, domain reduction techniques, symmetry breaking constraints and valid inequalities. Our computational results indicate that our formulations outperform the state-of-the-art integer programming formulations, both for feasible and infeasible instances.

Searching for approximate nearest neighbors (ANN) in the high-dimensional Euclidean space is a pivotal problem. Recently, with the help of fast SIMD-based implementations, Product Quantization (PQ) and its variants can often efficiently and accurately estimate the distances between the vectors and have achieved great success in the in-memory ANN search. Despite their empirical success, we note that these methods do not have a theoretical error bound and are observed to fail disastrously on some real-world datasets. Motivated by this, we propose a new randomized quantization method named RaBitQ, which quantizes D-dimensional vectors into D-bit strings. RaBitQ guarantees a sharp theoretical error bound and provides good empirical accuracy at the same time. In addition, we introduce efficient implementations of RaBitQ, supporting to estimate the distances with bitwise operations or SIMD-based operations. Extensive experiments on real-world datasets confirm that (1) our method outperforms PQ and its variants in terms of accuracy-efficiency trade-off by a clear margin and (2) its empirical performance is well-aligned with our theoretical analysis.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

The magnitude of a finite metric space has recently emerged as a novel invariant quantity, allowing to measure the effective size of a metric space. Despite encouraging first results demonstrating the descriptive abilities of the magnitude, such as being able to detect the boundary of a metric space, the potential use cases of magnitude remain under-explored. In this work, we investigate the properties of the magnitude on images, an important data modality in many machine learning applications. By endowing each individual images with its own metric space, we are able to define the concept of magnitude on images and analyse the individual contribution of each pixel with the magnitude vector. In particular, we theoretically show that the previously known properties of boundary detection translate to edge detection abilities in images. Furthermore, we demonstrate practical use cases of magnitude for machine learning applications and propose a novel magnitude model that consists of a computationally efficient magnitude computation and a learnable metric. By doing so, we address the computational hurdle that used to make magnitude impractical for many applications and open the way for the adoption of magnitude in machine learning research.

In this work, we show that it is possible to extract significant amounts of alignment training data from a post-trained model -- useful to steer the model to improve certain capabilities such as long-context reasoning, safety, instruction following, and maths. While the majority of related work on memorisation has focused on measuring success of training data extraction through string matching, we argue that embedding models are better suited for our specific goals. Distances measured through a high quality embedding model can identify semantic similarities between strings that a different metric such as edit distance will struggle to capture. In fact, in our investigation, approximate string matching would have severely undercounted (by a conservative estimate of 10times) the amount of data that can be extracted due to trivial artifacts that deflate the metric. Interestingly, we find that models readily regurgitate training data that was used in post-training phases such as SFT or RL. We show that this data can be then used to train a base model, recovering a meaningful amount of the original performance. We believe our work exposes a possibly overlooked risk towards extracting alignment data. Finally, our work opens up an interesting discussion on the downstream effects of distillation practices: since models seem to be regurgitating aspects of their training set, distillation can therefore be thought of as indirectly training on the model's original dataset.

We developed a multiscale approach (MultiSCAAL) that integrates the potential of mean force (PMF) obtained from all-atomistic molecular dynamics simulations with a knowledge-based energy function for coarse-grained molecular simulations in better exploring the energy landscape of a small protein under chemical interference such as chemical denaturation. An excessive amount of water molecules in all-atomistic molecular dynamics simulations often negatively impacts the sampling efficiency of some advanced sampling techniques such as the replica exchange method and it makes the investigation of chemical interferences on protein dynamics difficult. Thus, there is a need to develop an effective strategy that focuses on sampling structural changes in protein conformations rather than solvent molecule fluctuations. In this work, we address this issue by devising a multiscale simulation scheme (MultiSCAAL) that bridges the gap between all-atomistic molecular dynamics simulation and coarse-grained molecular simulation. The two key features of this scheme are the Boltzmann inversion and a protein atomistic reconstruction method we previously developed (SCAAL). Using MultiSCAAL, we were able to enhance the sampling efficiency of proteins solvated by explicit water molecules. Our method has been tested on the folding energy landscape of a small protein Trp-cage with explicit solvent under 8M urea using both the all-atomistic replica exchange molecular dynamics (AA-REMD) and MultiSCAAL. We compared computational analyses on ensemble conformations of Trp-cage with its available experimental NOE distances. The analysis demonstrated that conformations explored by MultiSCAAL better agree with the ones probed in the experiments because it can effectively capture the changes in side chain orientations that can flip out of the hydrophobic pocket in the presence of urea and water molecules.

While theoretically appealing, the application of the Wasserstein distance to large-scale machine learning problems has been hampered by its prohibitive computational cost. The sliced Wasserstein distance and its variants improve the computational efficiency through the random projection, yet they suffer from low accuracy if the number of projections is not sufficiently large, because the majority of projections result in trivially small values. In this work, we propose a new family of distance metrics, called augmented sliced Wasserstein distances (ASWDs), constructed by first mapping samples to higher-dimensional hypersurfaces parameterized by neural networks. It is derived from a key observation that (random) linear projections of samples residing on these hypersurfaces would translate to much more flexible nonlinear projections in the original sample space, so they can capture complex structures of the data distribution. We show that the hypersurfaces can be optimized by gradient ascent efficiently. We provide the condition under which the ASWD is a valid metric and show that this can be obtained by an injective neural network architecture. Numerical results demonstrate that the ASWD significantly outperforms other Wasserstein variants for both synthetic and real-world problems.

Pediatric congenital hydronephrosis (CH) is a common urinary tract disorder, primarily caused by obstruction at the renal pelvis-ureter junction. Magnetic resonance urography (MRU) can visualize hydronephrosis, including renal pelvis and calyces, by utilizing the natural contrast provided by water. Existing voxel-based segmentation approaches can extract CH regions from MRU, facilitating disease diagnosis and prognosis. However, these segmentation methods predominantly focus on morphological features, such as size, shape, and structure. To enable functional assessments, such as urodynamic simulations, external complex post-processing steps are required to convert these results into mesh-level representations. To address this limitation, we propose an end-to-end method based on deep neural networks, namely KidMesh, which could automatically reconstruct CH meshes directly from MRU. Generally, KidMesh extracts feature maps from MRU images and converts them into feature vertices through grid sampling. It then deforms a template mesh according to these feature vertices to generate the specific CH meshes of MRU images. Meanwhile, we develop a novel schema to train KidMesh without relying on accurate mesh-level annotations, which are difficult to obtain due to the sparsely sampled MRU slices. Experimental results show that KidMesh could reconstruct CH meshes in an average of 0.4 seconds, and achieve comparable performance to conventional methods without requiring post-processing. The reconstructed meshes exhibited no self-intersections, with only 3.7% and 0.2% of the vertices having error distances exceeding 3.2mm and 6.4mm, respectively. After rasterization, these meshes achieved a Dice score of 0.86 against manually delineated CH masks. Furthermore, these meshes could be used in renal urine flow simulations, providing valuable urodynamic information for clinical practice.

In the domain of medical imaging, many supervised learning based methods for segmentation face several challenges such as high variability in annotations from multiple experts, paucity of labelled data and class imbalanced datasets. These issues may result in segmentations that lack the requisite precision for clinical analysis and can be misleadingly overconfident without associated uncertainty quantification. We propose the PULASki for biomedical image segmentation that accurately captures variability in expert annotations, even in small datasets. Our approach makes use of an improved loss function based on statistical distances in a conditional variational autoencoder structure (Probabilistic UNet), which improves learning of the conditional decoder compared to the standard cross-entropy particularly in class imbalanced problems. We analyse our method for two structurally different segmentation tasks (intracranial vessel and multiple sclerosis (MS) lesion) and compare our results to four well-established baselines in terms of quantitative metrics and qualitative output. Empirical results demonstrate the PULASKi method outperforms all baselines at the 5\% significance level. The generated segmentations are shown to be much more anatomically plausible than in the 2D case, particularly for the vessel task. Our method can also be applied to a wide range of multi-label segmentation tasks and and is useful for downstream tasks such as hemodynamic modelling (computational fluid dynamics and data assimilation), clinical decision making, and treatment planning.

Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its derivatives with respect to atomic coordinates need to be evaluated. The computational overhead in the hyperparameter optimization can, however, be large and make the approach inefficient. Failures can also occur if the search ventures too far into regions that are not represented well enough by the GP model. Here, these challenges are resolved by using geometry-aware optimal transport measures and an active pruning strategy using a summation over Wasserstein-1 distances for each atom-type in farthest-point sampling, selecting a fixed-size subset of geometrically diverse configurations to avoid rapidly increasing cost of GP updates as more observations are made. Stability is enhanced by permutation-invariant metric that provides a reliable trust radius for early-stopping and a logarithmic barrier penalty for the growth of the signal variance. These physically motivated algorithmic changes prove their efficacy by reducing to less than a half the mean computational time on a set of 238 challenging configurations from a previously published data set of chemical reactions. With these improvements, the GP approach is established as, a robust and scalable algorithm for accelerating saddle point searches when the evaluation of the energy and atomic forces requires significant computational effort.

Finding meaningful representations and distances of hierarchical data is important in many fields. This paper presents a new method for hierarchical data embedding and distance. Our method relies on combining diffusion geometry, a central approach to manifold learning, and hyperbolic geometry. Specifically, using diffusion geometry, we build multi-scale densities on the data, aimed to reveal their hierarchical structure, and then embed them into a product of hyperbolic spaces. We show theoretically that our embedding and distance recover the underlying hierarchical structure. In addition, we demonstrate the efficacy of the proposed method and its advantages compared to existing methods on graph embedding benchmarks and hierarchical datasets.

Worldwide image geolocalization-the task of predicting GPS coordinates from images taken anywhere on Earth-poses a fundamental challenge due to the vast diversity in visual content across regions. While recent approaches adopt a two-stage pipeline of retrieving candidates and selecting the best match, they typically rely on simplistic similarity heuristics and point-wise supervision, failing to model spatial relationships among candidates. In this paper, we propose GeoRanker, a distance-aware ranking framework that leverages large vision-language models to jointly encode query-candidate interactions and predict geographic proximity. In addition, we introduce a multi-order distance loss that ranks both absolute and relative distances, enabling the model to reason over structured spatial relationships. To support this, we curate GeoRanking, the first dataset explicitly designed for geographic ranking tasks with multimodal candidate information. GeoRanker achieves state-of-the-art results on two well-established benchmarks (IM2GPS3K and YFCC4K), significantly outperforming current best methods.

This paper presents algorithms for hierarchical, agglomerative clustering which perform most efficiently in the general-purpose setup that is given in modern standard software. Requirements are: (1) the input data is given by pairwise dissimilarities between data points, but extensions to vector data are also discussed (2) the output is a "stepwise dendrogram", a data structure which is shared by all implementations in current standard software. We present algorithms (old and new) which perform clustering in this setting efficiently, both in an asymptotic worst-case analysis and from a practical point of view. The main contributions of this paper are: (1) We present a new algorithm which is suitable for any distance update scheme and performs significantly better than the existing algorithms. (2) We prove the correctness of two algorithms by Rohlf and Murtagh, which is necessary in each case for different reasons. (3) We give well-founded recommendations for the best current algorithms for the various agglomerative clustering schemes.

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

Metric space magnitude, an active field of research in algebraic topology, is a scalar quantity that summarizes the effective number of distinct points that live in a general metric space. The {\em weighting vector} is a closely-related concept that captures, in a nontrivial way, much of the underlying geometry of the original metric space. Recent work has demonstrated that when the metric space is Euclidean, the weighting vector serves as an effective tool for boundary detection. We recast this result and show the weighting vector may be viewed as a solution to a kernelized SVM. As one consequence, we apply this new insight to the task of outlier detection, and we demonstrate performance that is competitive or exceeds performance of state-of-the-art techniques on benchmark data sets. Under mild assumptions, we show the weighting vector, which has computational cost of matrix inversion, can be efficiently approximated in linear time. We show how nearest neighbor methods can approximate solutions to the minimization problems defined by SVMs.

Recent advancements in 2D multimodal large language models (MLLMs) have significantly improved performance in vision-language tasks. However, extending these capabilities to 3D environments remains a distinct challenge due to the complexity of spatial reasoning. Nevertheless, existing 3D benchmarks often lack fine-grained numerical reasoning task annotations, limiting MLLMs' ability to perform precise spatial measurements and complex numerical reasoning. To address this gap, we introduce NUMINA, the first Natural Understanding benchmark for Multi-dimensional Intelligence and Numerical reasoning Abilities to enhance multimodal indoor perceptual understanding. NUMINA features multi-scale annotations and various question-answer pairs, generated using NUMINA-Flow, an automated annotation pipeline that integrates LLM rewriting and rule-based self-verification. We evaluate the performance of various state-of-the-art LLMs on NUMINA following the Chat-Scene framework, demonstrating that current LLMs struggle with multimodal numerical reasoning, particularly in performing precise computations such as distance and volume estimation, highlighting the need for further advancements in 3D models. The dataset and source codes can be obtained from https://github.com/fengshun124/NUMINA.

We present a new approach for the approximate K-nearest neighbor search based on navigable small world graphs with controllable hierarchy (Hierarchical NSW, HNSW). The proposed solution is fully graph-based, without any need for additional search structures, which are typically used at the coarse search stage of the most proximity graph techniques. Hierarchical NSW incrementally builds a multi-layer structure consisting from hierarchical set of proximity graphs (layers) for nested subsets of the stored elements. The maximum layer in which an element is present is selected randomly with an exponentially decaying probability distribution. This allows producing graphs similar to the previously studied Navigable Small World (NSW) structures while additionally having the links separated by their characteristic distance scales. Starting search from the upper layer together with utilizing the scale separation boosts the performance compared to NSW and allows a logarithmic complexity scaling. Additional employment of a heuristic for selecting proximity graph neighbors significantly increases performance at high recall and in case of highly clustered data. Performance evaluation has demonstrated that the proposed general metric space search index is able to strongly outperform previous opensource state-of-the-art vector-only approaches. Similarity of the algorithm to the skip list structure allows straightforward balanced distributed implementation.

Image registration is important for medical imaging, the estimation of the spatial transformation between different images. Many previous studies have used learning-based methods for coarse-to-fine registration to efficiently perform 3D image registration. The coarse-to-fine approach, however, is limited when dealing with the different motions of nearby objects. Here we propose a novel Motion-Aware (MA) structure that captures the different motions in a region. The MA structure incorporates a novel Residual Aligner (RA) module which predicts the multi-head displacement field used to disentangle the different motions of multiple neighbouring objects. Compared with other deep learning methods, the network based on the MA structure and RA module achieve one of the most accurate unsupervised inter-subject registration on the 9 organs of assorted sizes in abdominal CT scans, with the highest-ranked registration of the veins (Dice Similarity Coefficient / Average surface distance: 62\%/4.9mm for the vena cava and 34\%/7.9mm for the portal and splenic vein), with a half-sized structure and more efficient computation. Applied to the segmentation of lungs in chest CT scans, the new network achieves results which were indistinguishable from the best-ranked networks (94\%/3.0mm). Additionally, the theorem on predicted motion pattern and the design of MA structure are validated by further analysis.

Many learning algorithms such as kernel machines, nearest neighbors, clustering, or anomaly detection, are based on the concept of 'distance' or 'similarity'. Before similarities are used for training an actual machine learning model, we would like to verify that they are bound to meaningful patterns in the data. In this paper, we propose to make similarities interpretable by augmenting them with an explanation in terms of input features. We develop BiLRP, a scalable and theoretically founded method to systematically decompose similarity scores on pairs of input features. Our method can be expressed as a composition of LRP explanations, which were shown in previous works to scale to highly nonlinear functions. Through an extensive set of experiments, we demonstrate that BiLRP robustly explains complex similarity models, e.g. built on VGG-16 deep neural network features. Additionally, we apply our method to an open problem in digital humanities: detailed assessment of similarity between historical documents such as astronomical tables. Here again, BiLRP provides insight and brings verifiability into a highly engineered and problem-specific similarity model.

Recently, the retrieval models based on dense representations have been gradually applied in the first stage of the document retrieval tasks, showing better performance than traditional sparse vector space models. To obtain high efficiency, the basic structure of these models is Bi-encoder in most cases. However, this simple structure may cause serious information loss during the encoding of documents since the queries are agnostic. To address this problem, we design a method to mimic the queries on each of the documents by an iterative clustering process and represent the documents by multiple pseudo queries (i.e., the cluster centroids). To boost the retrieval process using approximate nearest neighbor search library, we also optimize the matching function with a two-step score calculation procedure. Experimental results on several popular ranking and QA datasets show that our model can achieve state-of-the-art results.

Magnitude of a finite metric space and the related notion of magnitude functions on metric spaces is an active area of research in algebraic topology. Magnitude originally arose in the context of biology, where it represents the number of effective species in an environment; when applied to a one-parameter family of metric spaces tX with scale parameter t, the magnitude captures much of the underlying geometry of the space. Prior work has mostly focussed on properties of magnitude in a global sense; in this paper we restrict the sets to finite subsets of Euclidean space and investigate its individual components. We give an explicit formula for the corrected inclusion-exclusion principle, and define a quantity associated with each point, called the moment which gives an intrinsic ordering to the points. We exploit this in order to form an algorithm which approximates the convex hull.

Benchmarking spatial reasoning in multimodal large language models (MLLMs) has attracted growing interest in computer vision due to its importance for embodied AI and other agentic systems that require precise interaction with the physical world. However, spatial reasoning on Earth imagery has lagged behind, as it uniquely involves grounding objects in georeferenced images and quantitatively reasoning about distances, directions, and topological relations using both visual cues and vector geometry coordinates (e.g., 2D bounding boxes, polylines, and polygons). Existing benchmarks for Earth imagery primarily focus on 2D spatial grounding, image captioning, and coarse spatial relations (e.g., simple directional or proximity cues). They lack support for quantitative direction and distance reasoning, systematic topological relations, and complex object geometries beyond bounding boxes. To fill this gap, we propose EarthSpatialBench, a comprehensive benchmark for evaluating spatial reasoning in MLLMs on Earth imagery. The benchmark contains over 325K question-answer pairs spanning: (1) qualitative and quantitative reasoning about spatial distance and direction; (2) systematic topological relations; (3) single-object queries, object-pair queries, and compositional aggregate group queries; and (4) object references expressed via textual descriptions, visual overlays, and explicit geometry coordinates, including 2D bounding boxes, polylines, and polygons. We conducted extensive experiments on both open-source and proprietary models to identify limitations in the spatial reasoning of MLLMs.

Efficient k-nearest neighbor search is a fundamental task, foundational for many problems in NLP. When the similarity is measured by dot-product between dual-encoder vectors or ell_2-distance, there already exist many scalable and efficient search methods. But not so when similarity is measured by more accurate and expensive black-box neural similarity models, such as cross-encoders, which jointly encode the query and candidate neighbor. The cross-encoders' high computational cost typically limits their use to reranking candidates retrieved by a cheaper model, such as dual encoder or TF-IDF. However, the accuracy of such a two-stage approach is upper-bounded by the recall of the initial candidate set, and potentially requires additional training to align the auxiliary retrieval model with the cross-encoder model. In this paper, we present an approach that avoids the use of a dual-encoder for retrieval, relying solely on the cross-encoder. Retrieval is made efficient with CUR decomposition, a matrix decomposition approach that approximates all pairwise cross-encoder distances from a small subset of rows and columns of the distance matrix. Indexing items using our approach is computationally cheaper than training an auxiliary dual-encoder model through distillation. Empirically, for k > 10, our approach provides test-time recall-vs-computational cost trade-offs superior to the current widely-used methods that re-rank items retrieved using a dual-encoder or TF-IDF.

Many real-world machine learning problems involve inherently hierarchical data, yet traditional approaches rely on Euclidean metrics that fail to capture the discrete, branching nature of hierarchical relationships. We present a theoretical foundation for machine learning in p-adic metric spaces, which naturally respect hierarchical structure. Our main result proves that an n-dimensional plane minimizing the p-adic sum of distances to points in a dataset must pass through at least n + 1 of those points -- a striking contrast to Euclidean regression that highlights how p-adic metrics better align with the discrete nature of hierarchical data. As a corollary, a polynomial of degree n constructed to minimise the p-adic sum of residuals will pass through at least n + 1 points. As a further corollary, a polynomial of degree n approximating a higher degree polynomial at a finite number of points will yield a difference polynomial that has distinct rational roots. We demonstrate the practical significance of this result through two applications in natural language processing: analyzing hierarchical taxonomies and modeling grammatical morphology. These results suggest that p-adic metrics may be fundamental to properly handling hierarchical data structures in machine learning. In hierarchical data, interpolation between points often makes less sense than selecting actual observed points as representatives.

k-nearest neighbor (k-NN) search is a fundamental primitive in geometry processing and computer graphics. While spatial partitioning structures such as kd-trees are standard, they are often manifold-blind, failing to exploit the intrinsic low-dimensional structure of points sampled from 2-manifolds. Recent advances in dynamic programming-based nearest neighbor search (DP-NNS) leverage incrementally constructed Voronoi diagrams to accelerate queries, where each site p maintains a list of successors that progressively refine its Voronoi cell. However, DP-NNS is restricted to single nearest neighbor (k=1) searches, precluding their adoption in applications that require local neighborhood statistics. In this paper, we generalize the DP-NNS framework to support arbitrary k-NN queries for manifold-aligned data. Our approach is founded on the geometric observation that if p_i is the nearest neighbor of a query q in P, then the second nearest neighbor of q must reside either within the prefix set P_{1:i-1} = {p_1, \dots, p_{i-1}} or within p_i's successor list. By recursively extending this principle, we introduce Manifold k-NN, a recursive algorithmic scheme that significantly outperforms conventional kd-trees for manifold-aligned data. Our method achieves a 1\times--10\times speedup in volume-to-surface query scenarios and inherently supports dynamic prefix queries -- enabling k-NN searches within any subset P_{1:m} (m \leq n) with zero overhead. Furthermore, we extend the framework to support point deletion via local Delaunay updates, providing a complete suite of dynamic operations for point set modification. Comprehensive experiments on diverse geometric datasets demonstrate the efficiency and broad applicability of our approach for modern graphics pipelines. Source code is available at https://github.com/sssomeone/manifold-knn.

Ongoing efforts that span over decades show a rise of AI methods for accelerating scientific discovery, yet accelerating discovery in mathematics remains a persistent challenge for AI. Specifically, AI methods were not effective in creation of formulas for mathematical constants because each such formula must be correct for infinite digits of precision, with "near-true" formulas providing no insight toward the correct ones. Consequently, formula discovery lacks a clear distance metric needed to guide automated discovery in this realm. In this work, we propose a systematic methodology for categorization, characterization, and pattern identification of such formulas. The key to our methodology is introducing metrics based on the convergence dynamics of the formulas, rather than on the numerical value of the formula. These metrics enable the first automated clustering of mathematical formulas. We demonstrate this methodology on Polynomial Continued Fraction formulas, which are ubiquitous in their intrinsic connections to mathematical constants, and generalize many mathematical functions and structures. We test our methodology on a set of 1,768,900 such formulas, identifying many known formulas for mathematical constants, and discover previously unknown formulas for pi, ln(2), Gauss', and Lemniscate's constants. The uncovered patterns enable a direct generalization of individual formulas to infinite families, unveiling rich mathematical structures. This success paves the way towards a generative model that creates formulas fulfilling specified mathematical properties, accelerating the rate of discovery of useful formulas.

Metric space magnitude, an active subject of research in algebraic topology, originally arose in the context of biology, where it was used to represent the effective number of distinct species in an environment. In a more general setting, the magnitude of a metric space is a real number that aims to quantify the effective number of distinct points in the space. The contribution of each point to a metric space's global magnitude, which is encoded by the {\em weighting vector}, captures much of the underlying geometry of the original metric space. Surprisingly, when the metric space is Euclidean, the weighting vector also serves as an effective tool for boundary detection. This allows the weighting vector to serve as the foundation of novel algorithms for classic machine learning tasks such as classification, outlier detection and active learning. We demonstrate, using experiments and comparisons on classic benchmark datasets, the promise of the proposed magnitude and weighting vector-based approaches.

The development of data-dependent heuristics and representations for biological sequences that reflect their evolutionary distance is critical for large-scale biological research. However, popular machine learning approaches, based on continuous Euclidean spaces, have struggled with the discrete combinatorial formulation of the edit distance that models evolution and the hierarchical relationship that characterises real-world datasets. We present Neural Distance Embeddings (NeuroSEED), a general framework to embed sequences in geometric vector spaces, and illustrate the effectiveness of the hyperbolic space that captures the hierarchical structure and provides an average 22% reduction in embedding RMSE against the best competing geometry. The capacity of the framework and the significance of these improvements are then demonstrated devising supervised and unsupervised NeuroSEED approaches to multiple core tasks in bioinformatics. Benchmarked with common baselines, the proposed approaches display significant accuracy and/or runtime improvements on real-world datasets. As an example for hierarchical clustering, the proposed pretrained and from-scratch methods match the quality of competing baselines with 30x and 15x runtime reduction, respectively.

This paper introduces a dataset of enriched geographic coordinates retrieved from Diderot and d'Alembert's eighteenth-century Encyclopedie. Automatically recovering geographic coordinates from historical texts is a complex task, as they are expressed in a variety of ways and with varying levels of precision. To improve retrieval of coordinates from similar digitized early modern texts, we have created a gold standard dataset, trained models, published the resulting inferred and normalized coordinate data, and experimented applying these models to new texts. From 74,000 total articles in each of the digitized versions of the Encyclopedie from ARTFL and ENCCRE, we examined 15,278 geographical entries, manually identifying 4,798 containing coordinates, and 10,480 with descriptive but non-numerical references. Leveraging our gold standard annotations, we trained transformer-based models to retrieve and normalize coordinates. The pipeline presented here combines a classifier to identify coordinate-bearing entries and a second model for retrieval, tested across encoder-decoder and decoder architectures. Cross-validation yielded an 86% EM score. On an out-of-domain eighteenth-century Trevoux dictionary (also in French), our fine-tuned model had a 61% EM score, while for the nineteenth-century, 7th edition of the Encyclopaedia Britannica in English, the EM was 77%. These findings highlight the gold standard dataset's usefulness as training data, and our two-step method's cross-lingual, cross-domain generalizability.

Modern large language models (LLMs) such as GPT, Claude, and Gemini have transformed the way we learn, work, and communicate. Yet, their ability to produce highly human-like text raises serious concerns about misinformation and academic integrity, making it an urgent need for reliable algorithms to detect LLM-generated content. In this paper, we start by presenting a geometric approach to demystify rewrite-based detection algorithms, revealing their underlying rationale and demonstrating their generalization ability. Building on this insight, we introduce a novel rewrite-based detection algorithm that adaptively learns the distance between the original and rewritten text. Theoretically, we demonstrate that employing an adaptively learned distance function is more effective for detection than using a fixed distance. Empirically, we conduct extensive experiments with over 100 settings, and find that our approach demonstrates superior performance over baseline algorithms in the majority of scenarios. In particular, it achieves relative improvements from 57.8\% to 80.6\% over the strongest baseline across different target LLMs (e.g., GPT, Claude, and Gemini).

We introduce a principled way of computing the Wasserstein distance between two distributions in a federated manner. Namely, we show how to estimate the Wasserstein distance between two samples stored and kept on different devices/clients whilst a central entity/server orchestrates the computations (again, without having access to the samples). To achieve this feat, we take advantage of the geometric properties of the Wasserstein distance -- in particular, the triangle inequality -- and that of the associated {\em geodesics}: our algorithm, FedWad (for Federated Wasserstein Distance), iteratively approximates the Wasserstein distance by manipulating and exchanging distributions from the space of geodesics in lieu of the input samples. In addition to establishing the convergence properties of FedWad, we provide empirical results on federated coresets and federate optimal transport dataset distance, that we respectively exploit for building a novel federated model and for boosting performance of popular federated learning algorithms.

It is often useful to compactly summarize important properties of model parameters and training data so that they can be used later without storing and/or iterating over the entire dataset. As a specific case, we consider estimating the Function Space Distance (FSD) over a training set, i.e. the average discrepancy between the outputs of two neural networks. We propose a Linearized Activation Function TRick (LAFTR) and derive an efficient approximation to FSD for ReLU neural networks. The key idea is to approximate the architecture as a linear network with stochastic gating. Despite requiring only one parameter per unit of the network, our approach outcompetes other parametric approximations with larger memory requirements. Applied to continual learning, our parametric approximation is competitive with state-of-the-art nonparametric approximations, which require storing many training examples. Furthermore, we show its efficacy in estimating influence functions accurately and detecting mislabeled examples without expensive iterations over the entire dataset.

Image ranking is to rank images based on some known ranked images. In this paper, we propose an improved linear ordinal distance metric learning approach based on the linear distance metric learning model. By decomposing the distance metric A as L^TL, the problem can be cast as looking for a linear map between two sets of points in different spaces, meanwhile maintaining some data structures. The ordinal relation of the labels can be maintained via classical multidimensional scaling, a popular tool for dimension reduction in statistics. A least squares fitting term is then introduced to the cost function, which can also maintain the local data structure. The resulting model is an unconstrained problem, and can better fit the data structure. Extensive numerical results demonstrate the improvement of the new approach over the linear distance metric learning model both in speed and ranking performance.

We present two new classes of algorithms for efficient field integration on graphs encoding point clouds. The first class, SeparatorFactorization(SF), leverages the bounded genus of point cloud mesh graphs, while the second class, RFDiffusion(RFD), uses popular epsilon-nearest-neighbor graph representations for point clouds. Both can be viewed as providing the functionality of Fast Multipole Methods (FMMs), which have had a tremendous impact on efficient integration, but for non-Euclidean spaces. We focus on geometries induced by distributions of walk lengths between points (e.g., shortest-path distance). We provide an extensive theoretical analysis of our algorithms, obtaining new results in structural graph theory as a byproduct. We also perform exhaustive empirical evaluation, including on-surface interpolation for rigid and deformable objects (particularly for mesh-dynamics modeling), Wasserstein distance computations for point clouds, and the Gromov-Wasserstein variant.

Vectors are universal mathematical objects that can represent text, images, speech, or a mix of these data modalities. That happens regardless of whether data is represented by hand-crafted features or learnt embeddings. Collect a large enough quantity of such vectors and the question of retrieval becomes urgently relevant: Finding vectors that are more similar to a query vector. This monograph is concerned with the question above and covers fundamental concepts along with advanced data structures and algorithms for vector retrieval. In doing so, it recaps this fascinating topic and lowers barriers of entry into this rich area of research.

Most text-based information retrieval (IR) systems index objects by words or phrases. These discrete systems have been augmented by models that use embeddings to measure similarity in continuous space. But continuous-space models are typically used just to re-rank the top candidates. We consider the problem of end-to-end continuous retrieval, where standard approximate nearest neighbor (ANN) search replaces the usual discrete inverted index, and rely entirely on distances between learned embeddings. By training simple models specifically for retrieval, with an appropriate model architecture, we improve on a discrete baseline by 8% and 26% (MAP) on two similar-question retrieval tasks. We also discuss the problem of evaluation for retrieval systems, and show how to modify existing pairwise similarity datasets for this purpose.

Cross-modal metric learning is a prominent research topic that bridges the semantic heterogeneity between vision and language. Existing methods frequently utilize simple cosine or complex distance metrics to transform the pairwise features into a similarity score, which suffers from an inadequate or inefficient capability for distance measurements. Consequently, we propose a Generalized Structural Sparse Function to dynamically capture thorough and powerful relationships across modalities for pair-wise similarity learning while remaining concise but efficient. Specifically, the distance metric delicately encapsulates two formats of diagonal and block-diagonal terms, automatically distinguishing and highlighting the cross-channel relevancy and dependency inside a structured and organized topology. Hence, it thereby empowers itself to adapt to the optimal matching patterns between the paired features and reaches a sweet spot between model complexity and capability. Extensive experiments on cross-modal and two extra uni-modal retrieval tasks (image-text retrieval, person re-identification, fine-grained image retrieval) have validated its superiority and flexibility over various popular retrieval frameworks. More importantly, we further discover that it can be seamlessly incorporated into multiple application scenarios, and demonstrates promising prospects from Attention Mechanism to Knowledge Distillation in a plug-and-play manner. Our code is publicly available at: https://github.com/Paranioar/GSSF.

The choice of representation for geographic location significantly impacts the accuracy of models for a broad range of geospatial tasks, including fine-grained species classification, population density estimation, and biome classification. Recent works like SatCLIP and GeoCLIP learn such representations by contrastively aligning geolocation with co-located images. While these methods work exceptionally well, in this paper, we posit that the current training strategies fail to fully capture the important visual features. We provide an information-theoretic perspective on why the resulting embeddings from these methods discard crucial visual information that is important for many downstream tasks. To solve this problem, we propose a novel retrieval-augmented strategy called RANGE. We build our method on the intuition that the visual features of a location can be estimated by combining the visual features from multiple similar-looking locations. We evaluate our method across a wide variety of tasks. Our results show that RANGE outperforms the existing state-of-the-art models with significant margins in most tasks. We show gains of up to 13.1% on classification tasks and 0.145 R^2 on regression tasks. All our code and models will be made available at: https://github.com/mvrl/RANGE.

Geolocating images of a ground-level scene entails estimating the location on Earth where the picture was taken, in absence of GPS or other location metadata. Typically, methods are evaluated by measuring the Great Circle Distance (GCD) between a predicted location and ground truth. However, this measurement is limited because it only evaluates a single point, not estimates of regions or score heatmaps. This is especially important in applications to rural, wilderness and under-sampled areas, where finding the exact location may not be possible, and when used in aggregate systems that progressively narrow down locations. In this paper, we introduce a novel metric, Recall vs Area (RvA), which measures the accuracy of estimated distributions of locations. RvA treats image geolocation results similarly to document retrieval, measuring recall as a function of area: For a ranked list of (possibly non-contiguous) predicted regions, we measure the accumulated area required for the region to contain the ground truth coordinate. This produces a curve similar to a precision-recall curve, where "precision" is replaced by square kilometers area, allowing evaluation of performance for different downstream search area budgets. Following directly from this view of the problem, we then examine a simple ensembling approach to global-scale image geolocation, which incorporates information from multiple sources to help address domain shift, and can readily incorporate multiple models, attribute predictors, and data sources. We study its effectiveness by combining the geolocation models GeoEstimation and the current SOTA GeoCLIP, with attribute predictors based on ORNL LandScan and ESA-CCI Land Cover. We find significant improvements in image geolocation for areas that are under-represented in the training set, particularly non-urban areas, on both Im2GPS3k and Street View images.

Assessing the extent of human edits on texts generated by Large Language Models (LLMs) is crucial to understanding the human-AI interactions and improving the quality of automated text generation systems. Existing edit distance metrics, such as Levenshtein, BLEU, ROUGE, and TER, often fail to accurately measure the effort required for post-editing, especially when edits involve substantial modifications, such as block operations. In this paper, we introduce a novel compression-based edit distance metric grounded in the Lempel-Ziv-77 algorithm, designed to quantify the amount of post-editing applied to LLM-generated texts. Our method leverages the properties of text compression to measure the informational difference between the original and edited texts. Through experiments on real-world human edits datasets, we demonstrate that our proposed metric is highly correlated with actual edit time and effort. We also show that LLMs exhibit an implicit understanding of editing speed, that aligns well with our metric. Furthermore, we compare our metric with existing ones, highlighting its advantages in capturing complex edits with linear computational efficiency. Our code and data are available at: https://github.com/NDV-tiime/CompressionDistance

Large language models (LLMs) show strong performance across natural language processing (NLP), mathematical reasoning, and programming, and recent large reasoning models (LRMs) further emphasize explicit reasoning. Yet their computational limits, particularly spatial complexity constrained by finite context windows, remain poorly understood. While recent works often focus on problems within the NP complexity class, we push the boundary by introducing a novel benchmark grounded in two PSPACE-complete regular expression (regex) problems: equivalence decision (RegexEQ) and minimization (RegexMin). PSPACE-complete problems serve as a more rigorous standard for assessing computational capacity, as their solutions require massive search space exploration. We perform a double-exponential space exploration to construct a labeled dataset of over a million regex instances with a sound filtering process to build the benchmark. We conduct extensive evaluations on 6 LLMs and 5 LRMs of varying scales, revealing common failure patterns such as verbosity and repetition. With its well-defined structure and quantitative evaluation metrics, this work presents the first empirical investigation into the spatial computational limitations of LLMs and LRMs, offering a new framework for evaluating their advanced reasoning capabilities. Our code is available at https://github.com/hyundong98/RegexPSPACE .

Many mobile robots rely on 2D laser scanners for localization, mapping, and navigation. However, those sensors are unable to correctly provide distance to obstacles such as glass panels and tables whose actual occupancy is invisible at the height the sensor is measuring. In this work, instead of estimating the distance to obstacles from richer sensor readings such as 3D lasers or RGBD sensors, we present a method to estimate the distance directly from raw 2D laser data. To learn a mapping from raw 2D laser distances to obstacle distances we frame the problem as a learning task and train a neural network formed as an autoencoder. A novel configuration of network hyperparameters is proposed for the task at hand and is quantitatively validated on a test set. Finally, we qualitatively demonstrate in real time on a Care-O-bot 4 that the trained network can successfully infer obstacle distances from partial 2D laser readings.

We consider the Similarity Sketching problem: Given a universe [u] = {0,ldots, u-1} we want a random function S mapping subsets Asubseteq [u] into vectors S(A) of size t, such that the Jaccard similarity J(A,B) = |Acap B|/|Acup B| between sets A and B is preserved. More precisely, define X_i = [S(A)[i] = S(B)[i]] and X = sum_{iin [t]} X_i. We want E[X_i]=J(A,B), and we want X to be strongly concentrated around E[X] = t cdot J(A,B) (i.e. Chernoff-style bounds). This is a fundamental problem which has found numerous applications in data mining, large-scale classification, computer vision, similarity search, etc. via the classic MinHash algorithm. The vectors S(A) are also called sketches. Strong concentration is critical, for often we want to sketch many sets B_1,ldots,B_n so that we later, for a query set A, can find (one of) the most similar B_i. It is then critical that no B_i looks much more similar to A due to errors in the sketch. The seminal ttimesMinHash algorithm uses t random hash functions h_1,ldots, h_t, and stores left ( min_{ain A} h_1(A),ldots, min_{ain A} h_t(A) right ) as the sketch of A. The main drawback of MinHash is, however, its O(tcdot |A|) running time, and finding a sketch with similar properties and faster running time has been the subject of several papers. (continued...)

Quantifying the similarity between a group of companies has proven to be useful for several purposes, including company benchmarking, fraud detection, and searching for investment opportunities. This exercise can be done using a variety of data sources, such as company activity data and financial data. However, ledger account data is widely available and is standardized to a large extent. Such ledger accounts within a financial statement can be represented by means of a tree, i.e. a special type of graph, representing both the values of the ledger accounts and the relationships between them. Given their broad availability and rich information content, financial statements form a prime data source based on which company similarities or distances could be computed. In this paper, we present a graph distance metric that enables one to compute the similarity between the financial statements of two companies. We conduct a comprehensive experimental study using real-world financial data to demonstrate the usefulness of our proposed distance metric. The experimental results show promising results on a number of use cases. This method may be useful for investors looking for investment opportunities, government officials attempting to identify fraudulent companies, and accountants looking to benchmark a group of companies based on their financial statements.

In this work we target a learnable output representation that allows continuous, high resolution outputs of arbitrary shape. Recent works represent 3D surfaces implicitly with a Neural Network, thereby breaking previous barriers in resolution, and ability to represent diverse topologies. However, neural implicit representations are limited to closed surfaces, which divide the space into inside and outside. Many real world objects such as walls of a scene scanned by a sensor, clothing, or a car with inner structures are not closed. This constitutes a significant barrier, in terms of data pre-processing (objects need to be artificially closed creating artifacts), and the ability to output open surfaces. In this work, we propose Neural Distance Fields (NDF), a neural network based model which predicts the unsigned distance field for arbitrary 3D shapes given sparse point clouds. NDF represent surfaces at high resolutions as prior implicit models, but do not require closed surface data, and significantly broaden the class of representable shapes in the output. NDF allow to extract the surface as very dense point clouds and as meshes. We also show that NDF allow for surface normal calculation and can be rendered using a slight modification of sphere tracing. We find NDF can be used for multi-target regression (multiple outputs for one input) with techniques that have been exclusively used for rendering in graphics. Experiments on ShapeNet show that NDF, while simple, is the state-of-the art, and allows to reconstruct shapes with inner structures, such as the chairs inside a bus. Notably, we show that NDF are not restricted to 3D shapes, and can approximate more general open surfaces such as curves, manifolds, and functions. Code is available for research at https://virtualhumans.mpi-inf.mpg.de/ndf/.

In high dimension, low sample size (HDLSS) settings, classifiers based on Euclidean distances like the nearest neighbor classifier and the average distance classifier perform quite poorly if differences between locations of the underlying populations get masked by scale differences. To rectify this problem, several modifications of these classifiers have been proposed in the literature. However, existing methods are confined to location and scale differences only, and often fail to discriminate among populations differing outside of the first two moments. In this article, we propose some simple transformations of these classifiers resulting into improved performance even when the underlying populations have the same location and scale. We further propose a generalization of these classifiers based on the idea of grouping of variables. The high-dimensional behavior of the proposed classifiers is studied theoretically. Numerical experiments with a variety of simulated examples as well as an extensive analysis of real data sets exhibit advantages of the proposed methods.

Multi-document summarization (MDS) is a difficult task in Natural Language Processing, aiming to summarize information from several documents. However, the source documents are often insufficient to obtain a qualitative summary. We propose a retriever-guided model combined with non-parametric memory for summary generation. This model retrieves relevant candidates from a database and then generates the summary considering the candidates with a copy mechanism and the source documents. The retriever is implemented with Approximate Nearest Neighbor Search (ANN) to search large databases. Our method is evaluated on the MultiXScience dataset which includes scientific articles. Finally, we discuss our results and possible directions for future work.

We introduce PHYBench, a novel, high-quality benchmark designed for evaluating reasoning capabilities of large language models (LLMs) in physical contexts. PHYBench consists of 500 meticulously curated physics problems based on real-world physical scenarios, designed to assess the ability of models to understand and reason about realistic physical processes. Covering mechanics, electromagnetism, thermodynamics, optics, modern physics, and advanced physics, the benchmark spans difficulty levels from high school exercises to undergraduate problems and Physics Olympiad challenges. Additionally, we propose the Expression Edit Distance (EED) Score, a novel evaluation metric based on the edit distance between mathematical expressions, which effectively captures differences in model reasoning processes and results beyond traditional binary scoring methods. We evaluate various LLMs on PHYBench and compare their performance with human experts. Our results reveal that even state-of-the-art reasoning models significantly lag behind human experts, highlighting their limitations and the need for improvement in complex physical reasoning scenarios. Our benchmark results and dataset are publicly available at https://phybench-official.github.io/phybench-demo/.

Searching for mathematical results remains difficult: most existing tools retrieve entire papers, while mathematicians and theorem-proving agents often seek a specific theorem, lemma, or proposition that answers a query. While semantic search has seen rapid progress, its behavior on large, highly technical corpora such as research-level mathematical theorems remains poorly understood. In this work, we introduce and study semantic theorem retrieval at scale over a unified corpus of 9.2 million theorem statements extracted from arXiv and seven other sources, representing the largest publicly available corpus of human-authored, research-level theorems. We represent each theorem with a short natural-language description as a retrieval representation and systematically analyze how representation context, language model choice, embedding model, and prompting strategy affect retrieval quality. On a curated evaluation set of theorem-search queries written by professional mathematicians, our approach substantially improves both theorem-level and paper-level retrieval compared to existing baselines, demonstrating that semantic theorem search is feasible and effective at web scale. The theorem search tool is available at https://huggingface.co/spaces/uw-math-ai/theorem-search{this link}, and the dataset is available at https://huggingface.co/datasets/uw-math-ai/TheoremSearch{this link}.

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

Spherical k-Means is frequently used to cluster document collections because it performs reasonably well in many settings and is computationally efficient. However, the time complexity increases linearly with the number of clusters k, which limits the suitability of the algorithm for larger values of k depending on the size of the collection. Optimizations targeted at the Euclidean k-Means algorithm largely do not apply because the cosine distance is not a metric. We therefore propose an efficient indexing structure to improve the scalability of Spherical k-Means with respect to k. Our approach exploits the sparsity of the input vectors and the convergence behavior of k-Means to reduce the number of comparisons on each iteration significantly.

Metric learning aims to learn a highly discriminative model encouraging the embeddings of similar classes to be close in the chosen metrics and pushed apart for dissimilar ones. The common recipe is to use an encoder to extract embeddings and a distance-based loss function to match the representations -- usually, the Euclidean distance is utilized. An emerging interest in learning hyperbolic data embeddings suggests that hyperbolic geometry can be beneficial for natural data. Following this line of work, we propose a new hyperbolic-based model for metric learning. At the core of our method is a vision transformer with output embeddings mapped to hyperbolic space. These embeddings are directly optimized using modified pairwise cross-entropy loss. We evaluate the proposed model with six different formulations on four datasets achieving the new state-of-the-art performance. The source code is available at https://github.com/htdt/hyp_metric.

To compare autoregressive language models at scale, we propose using log-likelihood vectors computed on a predefined text set as model features. This approach has a solid theoretical basis: when treated as model coordinates, their squared Euclidean distance approximates the Kullback-Leibler divergence of text-generation probabilities. Our method is highly scalable, with computational cost growing linearly in both the number of models and text samples, and is easy to implement as the required features are derived from cross-entropy loss. Applying this method to over 1,000 language models, we constructed a "model map," providing a new perspective on large-scale model analysis.

The k-Nearest Neighbor (kNN) classification approach is conceptually simple - yet widely applied since it often performs well in practical applications. However, using a global constant k does not always provide an optimal solution, e.g., for datasets with an irregular density distribution of data points. This paper proposes an adaptive kNN classifier where k is chosen dynamically for each instance (point) to be classified, such that the expected accuracy of classification is maximized. We define the expected accuracy as the accuracy of a set of structurally similar observations. An arbitrary similarity function can be used to find these observations. We introduce and evaluate different similarity functions. For the evaluation, we use five different classification tasks based on geo-spatial data. Each classification task consists of (tens of) thousands of items. We demonstrate, that the presented expected accuracy measures can be a good estimator for kNN performance, and the proposed adaptive kNN classifier outperforms common kNN and previously introduced adaptive kNN algorithms. Also, we show that the range of considered k can be significantly reduced to speed up the algorithm without negative influence on classification accuracy.

Approximate nearest neighbor (ANN) query in high-dimensional Euclidean space is a key operator in database systems. For this query, quantization is a popular family of methods developed for compressing vectors and reducing memory consumption. Recently, a method called RaBitQ achieves the state-of-the-art performance among these methods. It produces better empirical performance in both accuracy and efficiency when using the same compression rate and provides rigorous theoretical guarantees. However, the method is only designed for compressing vectors at high compression rates (32x) and lacks support for achieving higher accuracy by using more space. In this paper, we introduce a new quantization method to address this limitation by extending RaBitQ. The new method inherits the theoretical guarantees of RaBitQ and achieves the asymptotic optimality in terms of the trade-off between space and error bounds as to be proven in this study. Additionally, we present efficient implementations of the method, enabling its application to ANN queries to reduce both space and time consumption. Extensive experiments on real-world datasets confirm that our method consistently outperforms the state-of-the-art baselines in both accuracy and efficiency when using the same amount of memory.

Estimating the geographical range of a species from sparse observations is a challenging and important geospatial prediction problem. Given a set of locations where a species has been observed, the goal is to build a model to predict whether the species is present or absent at any location. This problem has a long history in ecology, but traditional methods struggle to take advantage of emerging large-scale crowdsourced datasets which can include tens of millions of records for hundreds of thousands of species. In this work, we use Spatial Implicit Neural Representations (SINRs) to jointly estimate the geographical range of 47k species simultaneously. We find that our approach scales gracefully, making increasingly better predictions as we increase the number of species and the amount of data per species when training. To make this problem accessible to machine learning researchers, we provide four new benchmarks that measure different aspects of species range estimation and spatial representation learning. Using these benchmarks, we demonstrate that noisy and biased crowdsourced data can be combined with implicit neural representations to approximate expert-developed range maps for many species.

The shadow of an abstract simplicial complex K with vertices in R^N is a subset of R^N defined as the union of the convex hulls of simplices of K. The Vietoris--Rips complex of a metric space (S,d) at scale β is an abstract simplicial complex whose each k-simplex corresponds to (k+1) points of S within diameter β. In case Ssubsetmathbb R^2 and d(a,b)=|a-b| the standard Euclidean metric, the natural shadow projection of the Vietoris--Rips complex is already proved by Chambers et al. to induce isomorphisms on π_0 and π_1. We extend the result beyond the standard Euclidean distance on Ssubsetmathbb R^N to a family of path-based metrics, d^varepsilon_{S}. From the pairwise Euclidean distances of points in S, we introduce a family (parametrized by varepsilon) of path-based Vietoris--Rips complexes R^varepsilon_β(S) for a scale β>0. If SsubsetR^2 is Hausdorff-close to a planar Euclidean graph G, we provide quantitative bounds on scales β,varepsilon for the shadow projection map of the Vietoris--Rips complex of (S,d^varepsilon_S) at scale β to induce π_1-isomorphism. This paper first studies the homotopy-type recovery of Gsubsetmathbb R^N using the abstract Vietoris--Rips complex of a Hausdorff-close sample S under the d^varepsilon_S metric. Then, our result on the π_1-isomorphism induced by the shadow projection lends itself to providing also a geometrically close embedding for the reconstruction. Based on the length of the shortest loop and large-scale distortion of the embedding of G, we quantify the choice of a suitable sample density varepsilon and a scale β at which the shadow of R^varepsilon_β(S) is homotopy-equivalent and Hausdorff-close to G.

Convolutional neural networks have become a main tool for solving many machine vision and machine learning problems. A major element of these networks is the convolution operator which essentially computes the inner product between a weight vector and the vectorized image patches extracted by sliding a window in the image planes of the previous layer. In this paper, we propose two classes of surrogate functions for the inner product operation inherent in the convolution operator and so attain two generalizations of the convolution operator. The first one is the class of positive definite kernel functions where their application is justified by the kernel trick. The second one is the class of similarity measures defined based on a distance function. We justify this by tracing back to the basic idea behind the neocognitron which is the ancestor of CNNs. Both methods are then further generalized by allowing a monotonically increasing function to be applied subsequently. Like any trainable parameter in a neural network, the template pattern and the parameters of the kernel/distance function are trained with the back-propagation algorithm. As an aside, we use the proposed framework to justify the use of sine activation function in CNNs. Our experiments on the MNIST dataset show that the performance of ordinary CNNs can be achieved by generalized CNNs based on weighted L1/L2 distances, proving the applicability of the proposed generalization of the convolutional neural networks.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

Recently similarity graphs became the leading paradigm for efficient nearest neighbor search, outperforming traditional tree-based and LSH-based methods. Similarity graphs perform the search via greedy routing: a query traverses the graph and in each vertex moves to the adjacent vertex that is the closest to this query. In practice, similarity graphs are often susceptible to local minima, when queries do not reach its nearest neighbors, getting stuck in suboptimal vertices. In this paper we propose to learn the routing function that overcomes local minima via incorporating information about the graph global structure. In particular, we augment the vertices of a given graph with additional representations that are learned to provide the optimal routing from the start vertex to the query nearest neighbor. By thorough experiments, we demonstrate that the proposed learnable routing successfully diminishes the local minima problem and significantly improves the overall search performance.

Representing visual data using compact binary codes is attracting increasing attention as binary codes are used as direct indices into hash table(s) for fast non-exhaustive search. Recent methods show that ranking binary codes using weighted Hamming distance (WHD) rather than Hamming distance (HD) by generating query-adaptive weights for each bit can better retrieve query-related items. However, search using WHD is slower than that using HD. One main challenge is that the complexity of extending a monotone increasing sequence using WHD to probe buckets in hash table(s) for existing methods is at least proportional to the square of the sequence length, while that using HD is proportional to the sequence length. To overcome this challenge, we propose a novel fast non-exhaustive search method using WHD. The key idea is to design a constant sequence extension algorithm to perform each sequence extension in constant computational complexity and the total complexity is proportional to the sequence length, which is justified by theoretical analysis. Experimental results show that our method is faster than other WHD-based search methods. Also, compared with the HD-based non-exhaustive search method, our method has comparable efficiency but retrieves more query-related items for the dataset of up to one billion items.

This paper introduces PhyloLM, a method adapting phylogenetic algorithms to Large Language Models (LLMs) to explore whether and how they relate to each other and to predict their performance characteristics. Our method calculates a phylogenetic distance metrics based on the similarity of LLMs' output. The resulting metric is then used to construct dendrograms, which satisfactorily capture known relationships across a set of 111 open-source and 45 closed models. Furthermore, our phylogenetic distance predicts performance in standard benchmarks, thus demonstrating its functional validity and paving the way for a time and cost-effective estimation of LLM capabilities. To sum up, by translating population genetic concepts to machine learning, we propose and validate a tool to evaluate LLM development, relationships and capabilities, even in the absence of transparent training information.

Contrastive learning is a highly successful technique for learning representations of data from labeled tuples, specifying the distance relations within the tuple. We study the sample complexity of contrastive learning, i.e. the minimum number of labeled tuples sufficient for getting high generalization accuracy. We give tight bounds on the sample complexity in a variety of settings, focusing on arbitrary distance functions, both general ell_p-distances, and tree metrics. Our main result is an (almost) optimal bound on the sample complexity of learning ell_p-distances for integer p. For any p ge 1 we show that tilde Theta(min(nd,n^2)) labeled tuples are necessary and sufficient for learning d-dimensional representations of n-point datasets. Our results hold for an arbitrary distribution of the input samples and are based on giving the corresponding bounds on the Vapnik-Chervonenkis/Natarajan dimension of the associated problems. We further show that the theoretical bounds on sample complexity obtained via VC/Natarajan dimension can have strong predictive power for experimental results, in contrast with the folklore belief about a substantial gap between the statistical learning theory and the practice of deep learning.

Web search queries concern place far more often than existing labelling schemes suggest, yet the landscape of geospatial web search queries - what people ask of place, and how often - remains poorly characterised at scale. We apply dense sentence embeddings, a lightweight SetFit classifier, and density-based clustering to the full MS MARCO corpus of 1.01 million real Bing queries without prior filtering for toponyms or spatial keywords, identifying 181,827 geospatial queries (18.0%), nearly threefold the 6.17% labelled as Location in the original annotations. The resulting taxonomy of 88 query categories reveals that geospatial web search is dominated by transactional and practical lookups: costs and prices alone account for 15.3% of geospatial queries, nearly twice the size of the entire physical geography theme. Much of this activity - costs, opening hours, contact details, weather, travel recommendations - falls outside the scope traditional GIS systems and knowledge graphs are built to serve. The categories vary substantially in the kind of answer they admit, from deterministic lookups answerable from spatial databases or knowledge graphs to evaluative or temporally volatile queries that require generative or real-time systems. We discuss implications for hybrid retrieval architectures and for benchmarks of geographic reasoning in large language models. We openly release the labelled dataset, classifier, and taxonomy.

Image-generating machine learning models are typically trained with loss functions based on distance in the image space. This often leads to over-smoothed results. We propose a class of loss functions, which we call deep perceptual similarity metrics (DeePSiM), that mitigate this problem. Instead of computing distances in the image space, we compute distances between image features extracted by deep neural networks. This metric better reflects perceptually similarity of images and thus leads to better results. We show three applications: autoencoder training, a modification of a variational autoencoder, and inversion of deep convolutional networks. In all cases, the generated images look sharp and resemble natural images.

A fundamental issue in machine learning is the robustness of the model with respect to changes in the input. In natural language processing, models typically contain a first embedding layer, transforming a sequence of tokens into vector representations. While the robustness with respect to changes of continuous inputs is well-understood, the situation is less clear when considering discrete changes, for instance replacing a word by another in an input sentence. Our work formally proves that popular embedding schemes, such as concatenation, TF-IDF, and Paragraph Vector (a.k.a. doc2vec), exhibit robustness in the H\"older or Lipschitz sense with respect to the Hamming distance. We provide quantitative bounds for these schemes and demonstrate how the constants involved are affected by the length of the document. These findings are exemplified through a series of numerical examples.

Text-to-SQL, the task of translating natural language questions into SQL queries, is part of various business processes. Its automation, which is an emerging challenge, will empower software practitioners to seamlessly interact with relational databases using natural language, thereby bridging the gap between business needs and software capabilities. In this paper, we consider Large Language Models (LLMs), which have achieved state of the art for various NLP tasks. Specifically, we benchmark Text-to-SQL performance, the evaluation methodologies, as well as input optimization (e.g., prompting). In light of the empirical observations that we have made, we propose two novel metrics that were designed to adequately measure the similarity between SQL queries. Overall, we share with the community various findings, notably on how to select the right LLM on Text-to-SQL tasks. We further demonstrate that a tree-based edit distance constitutes a reliable metric for assessing the similarity between generated SQL queries and the oracle for benchmarking Text2SQL approaches. This metric is important as it relieves researchers from the need to perform computationally expensive experiments such as executing generated queries as done in prior works. Our work implements financial domain use cases and, therefore contributes to the advancement of Text2SQL systems and their practical adoption in this domain.

Vector Similarity Search (VSS) in high-dimensional spaces is rapidly emerging as core functionality in next-generation database systems for numerous data-intensive services -- from embedding lookups in large language models (LLMs), to semantic information retrieval and recommendation engines. Current benchmarks, however, evaluate VSS primarily on the recall-latency trade-off against a ground truth defined solely by distance metrics, neglecting how retrieval quality ultimately impacts downstream tasks. This disconnect can mislead both academic research and industrial practice. We present Iceberg, a holistic benchmark suite for end-to-end evaluation of VSS methods in realistic application contexts. From a task-centric view, Iceberg uncovers the Information Loss Funnel, which identifies three principal sources of end-to-end performance degradation: (1) Embedding Loss during feature extraction; (2) Metric Misuse, where distances poorly reflect task relevance; (3) Data Distribution Sensitivity, highlighting index robustness across skews and modalities. For a more comprehensive assessment, Iceberg spans eight diverse datasets across key domains such as image classification, face recognition, text retrieval, and recommendation systems. Each dataset, ranging from 1M to 100M vectors, includes rich, task-specific labels and evaluation metrics, enabling assessment of retrieval algorithms within the full application pipeline rather than in isolation. Iceberg benchmarks 13 state-of-the-art VSS methods and re-ranks them based on application-level metrics, revealing substantial deviations from traditional rankings derived purely from recall-latency evaluations. Building on these insights, we define a set of task-centric meta-features and derive an interpretable decision tree to guide practitioners in selecting and tuning VSS methods for their specific workloads.

Dual encoders perform retrieval by encoding documents and queries into dense lowdimensional vectors, scoring each document by its inner product with the query. We investigate the capacity of this architecture relative to sparse bag-of-words models and attentional neural networks. Using both theoretical and empirical analysis, we establish connections between the encoding dimension, the margin between gold and lower-ranked documents, and the document length, suggesting limitations in the capacity of fixed-length encodings to support precise retrieval of long documents. Building on these insights, we propose a simple neural model that combines the efficiency of dual encoders with some of the expressiveness of more costly attentional architectures, and explore sparse-dense hybrids to capitalize on the precision of sparse retrieval. These models outperform strong alternatives in large-scale retrieval.

An appropriate distance metric is crucial for categorical data clustering, as the distance between categorical data cannot be directly calculated. However, the distances between attribute values usually vary in different clusters induced by their different distributions, which has not been taken into account, thus leading to unreasonable distance measurement. Therefore, we propose a cluster-customized distance metric for categorical data clustering, which can competitively update distances based on different distributions of attributes in each cluster. In addition, we extend the proposed distance metric to the mixed data that contains both numerical and categorical attributes. Experiments demonstrate the efficacy of the proposed method, i.e., achieving an average ranking of around first in fourteen datasets. The source code is available at https://anonymous.4open.science/r/CADM-47D8

We focus on the problem of species distribution modeling using global-scale presence-only data. Most previous studies have mapped the range of a given species using geographical and environmental features alone. To capture a stronger implicit relationship between species, we encode the taxonomic hierarchy of species using a large language model. This enables range mapping for any taxonomic rank and unseen species without additional supervision. Further, we propose a novel proximity-aware evaluation metric that enables evaluating species distribution models using any pixel-level representation of ground-truth species range map. The proposed metric penalizes the predictions of a model based on its proximity to the ground truth. We describe the effectiveness of our model by systematically evaluating on the task of species range prediction, zero-shot prediction and geo-feature regression against the state-of-the-art. Results show our model outperforms the strong baselines when trained with a variety of multi-label learning losses.

Increasing demand for Large Language Models (LLMs) services imposes substantial deployment and computation costs on providers. LLM routing offers a cost-efficient solution by directing queries to the optimal LLM based on model and query features. However, existing works primarily focus on offline scenarios and struggle to adapt to online settings with high query volume and constrained token budgets. In this work, we introduce the first training-free algorithm for online routing scenarios. Our algorithm leverages approximate nearest neighbor search to efficiently estimate query features and performs a one-time optimization over a small set of initial queries to learn a routing strategy that guides future routing. We provide theoretical guarantees demonstrating that our algorithm achieves a competitive ratio of 1 - o(1) under natural assumptions, which is further validated by extensive experiments across 3 benchmark datasets and 8 baselines, showing an average improvement of 3.55times in overall performance, 1.85times in cost efficiency, and nearly 4.25times in throughput. Our code is available at https://github.com/fzwark/PORT.

We present a geometric framework for filtered approximate nearest neighbor (ANN) search. Filtering a proximity graph by a metadata predicate produces a subgraph, a fiber, whose connectivity and geometry can differ sharply from the full graph. Using local signals, we propose a two-phase search algorithm that combines full-graph exploration with filtered-neighbor descent when the local geometry is favorable. These signals also classify search failures into three regimes: topological cuts, geometric folds, and genuine basins. A key observation is that all three share a common resolution: restarting the search in a fiber-present cluster near the query. To support this, we introduce a lightweight anchor structure that identifies such regions and restarts the search accordingly. We show empirically that the method outperforms FAISS HNSW on filtered search and the three failure regimes separate cleanly and shift predictably with filter selectivity.

Approximate nearest neighbor (ANN) graph indices such as HNSW and Vamana construct their edge topology in full-precision or high-fidelity quantized metric spaces, relegating binary quantization (BQ) to a post-hoc distance estimator during search. This paper asks a different question: Can binary quantization define the graph topology itself -- and if so, under what conditions? We study this question through QuIVer (Quantized Index for Vector Retrieval), a training-free ANN graph index that performs Vamana edge selection, diversity pruning, and beam-search navigation entirely within a 2-bit Sign-Magnitude BQ metric space, accessing float32 vectors only for final reranking. Systematic evaluation on twelve million-scale datasets reveals a sharp applicability boundary: BQ-native topology is highly effective on cosine-native contrastive-learning embeddings (>=88% Recall@10 at ef=64 across five datasets, 384--3072 dimensions), moderately effective on multimodal CLIP data (71--78%), and empirically unsuitable for Euclidean-native or structureless distributions (<15%). Our results suggest an empirical "impossible triangle" between aggressive compression, high throughput, and universal data compatibility. The central contribution is not merely the system, but the boundary it reveals: falsifiable criteria for when industrial vector search systems can safely trade metric fidelity for compact BQ-native navigation. On compatible workloads, the system benefits are substantial: QuIVer's BQ-native hot path (<1.3 GB for 1M vectors) yields 2.5--5.5x higher multi-threaded throughput than DiskANN Rust and HNSW variants at matched recall, with 4.7x less hot memory and no codebook or rotation training (unlike PQ/OPQ/RaBitQ).

The increasing availability of large-scale global datasets has generated a demand for scalable spatial prediction methods defined on spherical domains. Classical spatial models that rely on Euclidean distance representations are inappropriate for spherical data because planar projections distort geodesic distances and spatial neighborhood structures, while traditional kriging-based prediction methods are often computationally prohibitive for massive datasets. To address these challenges, we propose a Spherical DeepKriging framework for spatial prediction on S^2. The proposed approach constructs a flexible prediction model by integrating thin-plate spline (TPS) basis functions defined intrinsically on the sphere. Simulation studies and real data analyses are presented to demonstrate the superior predictive performance of the proposed method.

Approximate nearest neighbor search (ANNS) is a fundamental building block in information retrieval with graph-based indices being the current state-of-the-art and widely used in the industry. Recent advances in graph-based indices have made it possible to index and search billion-point datasets with high recall and millisecond-level latency on a single commodity machine with an SSD. However, existing graph algorithms for ANNS support only static indices that cannot reflect real-time changes to the corpus required by many key real-world scenarios (e.g. index of sentences in documents, email, or a news index). To overcome this drawback, the current industry practice for manifesting updates into such indices is to periodically re-build these indices, which can be prohibitively expensive. In this paper, we present the first graph-based ANNS index that reflects corpus updates into the index in real-time without compromising on search performance. Using update rules for this index, we design FreshDiskANN, a system that can index over a billion points on a workstation with an SSD and limited memory, and support thousands of concurrent real-time inserts, deletes and searches per second each, while retaining >95% 5-recall@5. This represents a 5-10x reduction in the cost of maintaining freshness in indices when compared to existing methods.

This research is aimed to solve the tweet/user geolocation prediction task and provide a flexible methodology for the geotagging of textual big data. The suggested approach implements neural networks for natural language processing (NLP) to estimate the location as coordinate pairs (longitude, latitude) and two-dimensional Gaussian Mixture Models (GMMs). The scope of proposed models has been finetuned on a Twitter dataset using pretrained Bidirectional Encoder Representations from Transformers (BERT) as base models. Performance metrics show a median error of fewer than 30 km on a worldwide-level, and fewer than 15 km on the US-level datasets for the models trained and evaluated on text features of tweets' content and metadata context.

Engineering efficient implementations of compact and succinct structures is a time-consuming and challenging task, since there is no standard library of easy-to- use, highly optimized, and composable components. One consequence is that measuring the practical impact of new theoretical proposals is a difficult task, since older base- line implementations may not rely on the same basic components, and reimplementing from scratch can be very time-consuming. In this paper we present a framework for experimentation with succinct data structures, providing a large set of configurable components, together with tests, benchmarks, and tools to analyze resource requirements. We demonstrate the functionality of the framework by recomposing succinct solutions for document retrieval.

This paper presents a novel approach for similarity search with complex filtering capabilities on billion-scale datasets, optimized for CPU inference. Our method extends the classical IVF-Flat index structure to integrate multi-dimensional filters. The proposed algorithm combines dense embeddings with discrete filtering attributes, enabling fast retrieval in high-dimensional spaces. Designed specifically for CPU-based systems, our disk-based approach offers a cost-effective solution for large-scale similarity search. We demonstrate the effectiveness of our method through a case study, showcasing its potential for various practical uses.

This study focuses on improving the performance of lightweight Large Language Models (LLMs) in mathematical reasoning tasks. We introduce a novel method for measuring mathematical logic similarity and design an automatic screening mechanism to construct a set of reference problems that integrate both semantic and logical similarity. By employing carefully crafted positive and negative example prompts, we guide the model towards adopting sound reasoning logic. To the best of our knowledge, this is the first attempt to utilize retrieval-enhanced generation for mathematical problem-solving. Experimental results demonstrate that our method achieves a 15.8% improvement over the Chain of Thought approach on the SVAMP dataset and a 21.5 % improvement on the GSM8K dataset. Further application of this method to a large-scale model with 175 billion parameters yields performance comparable to the best results on both aforementioned datasets. Finally, we conduct an analysis of errors during the reasoning process, providing valuable insights and directions for future research on reasoning tasks using large language models.

Recent findings suggest that the consecutive layers of ReLU neural networks can be understood geometrically as space folding transformations of the input space, revealing patterns of self-similarity. In this paper, we present the first quantitative analysis of this space folding phenomenon in ReLU neural networks. Our approach focuses on examining how straight paths in the Euclidean input space are mapped to their counterparts in the Hamming activation space. In this process, the convexity of straight lines is generally lost, giving rise to non-convex folding behavior. To quantify this effect, we introduce a novel measure based on range metrics, similar to those used in the study of random walks, and provide the proof for the equivalence of convexity notions between the input and activation spaces. Furthermore, we provide empirical analysis on a geometrical analysis benchmark (CantorNet) as well as an image classification benchmark (MNIST). Our work advances the understanding of the activation space in ReLU neural networks by leveraging the phenomena of geometric folding, providing valuable insights on how these models process input information.

Existing linguistic knowledge bases such as URIEL+ provide valuable geographic, genetic and typological distances for cross-lingual transfer but suffer from two key limitations. First, their one-size-fits-all vector representations are ill-suited to the diverse structures of linguistic data. Second, they lack a principled method for aggregating these signals into a single, comprehensive score. In this paper, we address these gaps by introducing a framework for type-matched language distances. We propose novel, structure-aware representations for each distance type: speaker-weighted distributions for geography, hyperbolic embeddings for genealogy, and a latent variables model for typology. We unify these signals into a robust, task-agnostic composite distance. Across multiple zero-shot transfer benchmarks, we demonstrate that our representations significantly improve transfer performance when the distance type is relevant to the task, while our composite distance yields gains in most tasks.

Many tasks revolve around editing a document, whether code or text. We formulate the revision similarity problem to unify a wide range of machine learning evaluation problems whose goal is to assess a revision to an existing document. We observe that revisions usually change only a small portion of an existing document, so the existing document and its immediate revisions share a majority of their content. We formulate five adequacy criteria for revision similarity measures, designed to align them with human judgement. We show that popular pairwise measures, like BLEU, fail to meet these criteria, because their scores are dominated by the shared content. They report high similarity between two revisions when humans would assess them as quite different. This is a fundamental flaw we address. We propose a novel static measure, Excision Score (ES), which computes longest common subsequence (LCS) to remove content shared by an existing document with the ground truth and predicted revisions, before comparing only the remaining divergent regions. This is analogous to a surgeon creating a sterile field to focus on the work area. We use approximation to speed the standard cubic LCS computation to quadratic. In code-editing evaluation, where static measures are often used as a cheap proxy for passing tests, we demonstrate that ES surpasses existing measures. When aligned with test execution on HumanEvalFix, ES improves over its nearest competitor, SARI, by 12% Pearson correlation and by >21% over standard measures like BLEU. The key criterion is invariance to shared context; when we perturb HumanEvalFix with increased shared context, ES' improvement over SARI increases to 20% and >30% over standard measures. ES also handles other corner cases that other measures do not, such as correctly aligning moved code blocks, and appropriately rewarding matching insertions or deletions.

A vector database is used to store high-dimensional data that cannot be characterized by traditional DBMS. Although there are not many articles describing existing or introducing new vector database architectures, the approximate nearest neighbor search problem behind vector databases has been studied for a long time, and considerable related algorithmic articles can be found in the literature. This article attempts to comprehensively review relevant algorithms to provide a general understanding of this booming research area. The basis of our framework categorises these studies by the approach of solving ANNS problem, respectively hash-based, tree-based, graph-based and quantization-based approaches. Then we present an overview of existing challenges for vector databases. Lastly, we sketch how vector databases can be combined with large language models and provide new possibilities.

Traditionally, data selection has been studied in settings where all samples from prospective sources are fully revealed to a machine learning developer. However, in practical data exchange scenarios, data providers often reveal only a limited subset of samples before an acquisition decision is made. Recently, there have been efforts to fit scaling laws that predict model performance at any size and data source composition using the limited available samples. However, these scaling functions are black-box, computationally expensive to fit, highly susceptible to overfitting, or/and difficult to optimize for data selection. This paper proposes a framework called <projektor>, which predicts model performance and supports data selection decisions based on partial samples of prospective data sources. Our approach distinguishes itself from existing work by introducing a novel *two-stage* performance inference process. In the first stage, we leverage the Optimal Transport distance to predict the model's performance for any data mixture ratio within the range of disclosed data sizes. In the second stage, we extrapolate the performance to larger undisclosed data sizes based on a novel parameter-free mapping technique inspired by neural scaling laws. We further derive an efficient gradient-based method to select data sources based on the projected model performance. Evaluation over a diverse range of applications demonstrates that <projektor> significantly improves existing performance scaling approaches in terms of both the accuracy of performance inference and the computation costs associated with constructing the performance predictor. Also, <projektor> outperforms by a wide margin in data selection effectiveness compared to a range of other off-the-shelf solutions.

Premise selection is a crucial yet challenging step in mathematical formalization, especially for users with limited experience. Due to the lack of available formalization projects, existing approaches that leverage language models often suffer from data scarcity. In this work, we introduce an innovative method for training a premise retriever to support the formalization of mathematics. Our approach employs a BERT model to embed proof states and premises into a shared latent space. The retrieval model is trained within a contrastive learning framework and incorporates a domain-specific tokenizer along with a fine-grained similarity computation method. Experimental results show that our model is highly competitive compared to existing baselines, achieving strong performance while requiring fewer computational resources. Performance is further enhanced through the integration of a re-ranking module. To streamline the formalization process, we will release a search engine that enables users to query Mathlib theorems directly using proof states, significantly improving accessibility and efficiency. Codes are available at https://github.com/ruc-ai4math/Premise-Retrieval.

The prediction of ship trajectories is a growing field of study in artificial intelligence. Traditional methods rely on the use of LSTM, GRU networks, and even Transformer architectures for the prediction of spatio-temporal series. This study proposes a viable alternative for predicting these trajectories using only GNSS positions. It considers this spatio-temporal problem as a natural language processing problem. The latitude/longitude coordinates of AIS messages are transformed into cell identifiers using the H3 index. Thanks to the pseudo-octal representation, it becomes easier for language models to learn the spatial hierarchy of the H3 index. The method is compared with a classical Kalman filter, widely used in the maritime domain, and introduces the Fr\'echet distance as the main evaluation metric. We show that it is possible to predict ship trajectories quite precisely up to 8 hours with 30 minutes of context. We demonstrate that this alternative works well enough to predict trajectories worldwide.

Language models now constitute essential tools for improving efficiency for many professional tasks such as writing, coding, or learning. For this reason, it is imperative to identify inherent biases. In the field of Natural Language Processing, five sources of bias are well-identified: data, annotation, representation, models, and research design. This study focuses on biases related to geographical knowledge. We explore the connection between geography and language models by highlighting their tendency to misrepresent spatial information, thus leading to distortions in the representation of geographical distances. This study introduces four indicators to assess these distortions, by comparing geographical and semantic distances. Experiments are conducted from these four indicators with ten widely used language models. Results underscore the critical necessity of inspecting and rectifying spatial biases in language models to ensure accurate and equitable representations.