This paper rigorously solves the challenging problem of recognizing periodic patterns under rigid motion in Euclidean geometry. The 3-dimensional case is practically important for justifying the novelty of solid crystalline materials (periodic crystals) and for patenting medical drugs in a solid tablet form. Past descriptors based on finite subsets fail when a unit cell of a periodic pattern discontinuously changes under almost any perturbation of atoms, which is inevitable due to noise and atomic vibrations. The major problem is not only to find complete invariants (descriptors with no false negatives and no false positives for all periodic patterns) but to design efficient algorithms for distance metrics on these invariants that should continuously behave under noise. The proposed continuous metrics solve this problem in any Euclidean dimension and are algorithmically approximated with small error factors in times that are explicitly bounded in the size and complexity of a given pattern. The proved Lipschitz continuity allows us to confirm all near-duplicates filtered by simpler invariants in major databases of experimental and simulated crystals. This practical detection of noisy duplicates will stop the artificial generation of `new' materials from slight perturbations of known crystals. Several such duplicates are under investigation by five journals for data integrity.

Rigid structures such as cars or any other solid objects are often represented by finite clouds of unlabeled points. The most natural equivalence on these point clouds is rigid motion or isometry maintaining all inter-point distances. Rigid patterns of point clouds can be reliably compared only by complete isometry invariants that can also be called equivariant descriptors without false negatives (isometric clouds having different descriptions) and without false positives (non-isometric clouds with the same description). Noise and motion in data motivate a search for invariants that are continuous under perturbations of points in a suitable metric. We propose the first continuous and complete invariant of unlabeled clouds in any Euclidean space. For a fixed dimension, the new metric for this invariant is computable in a polynomial time in the number of points.

Given a reference set R of n points and a query set Q of m points in a metric space, this paper studies an important problem of finding k-nearest neighbors of every point q of Q in the set R in a near-linear time. In the paper at ICML 2006, Beygelzimer, Kakade, and Langford introduced a cover tree and attempted to prove that this tree can be built in O(n log n) time while the nearest neighbor search can be done O(n log m) time with a hidden dimensionality factor. In 2015, section 5.3 of Curtin's PhD pointed out that the proof of the latter claim can have a serious gap in time complexity estimation. A paper at TopoInVis 2022 reported explicit counterexamples for a key step in the proofs of both claims. The past obstacles will be overcome by a simpler compressed cover tree on the reference set R. The first new algorithm constructs a compressed cover tree in O(n log n) time. The second new algorithm finds all k-nearest neighbors of all points from Q using a compressed cover tree in time O(m(k+log n)log k) with a hidden dimensionality factor depending on point distributions of the sets R,Q but not on their sizes.

The fundamental model of all solid crystalline materials is a periodic set of atomic centers considered up to rigid motion in Euclidean space. The major obstacle to materials discovery was highly ambiguous representations of periodic crystals that didn't allow fast and reliable comparisons and led to numerous (near-) duplicates in many databases of experimental and simulated crystals. This paper exemplarily resolves the ambiguity by invariants, which are descriptors without false negatives.The new Pointwise Distance Distributions (PDD) is a numerical matrix with a near-linear time complexity and an exactly computable metric. The strongest theoretical result is generic completeness (absence of false positives) for all finite and periodic sets of points in any dimension. The strength of PDD is shown by 200B+ pairwise comparisons of all periodic structures in the world's largest collection (Cambridge Structural Database) of existing materials over two days on a modest desktop.

Modeling a crystal as a periodic point set, we present a fingerprint consisting of density functions that facilitates the efficient search for new materials and material properties. We prove invariance under isometries, continuity, and completeness in the generic case, which are necessary features for the reliable comparison of crystals. The proof of continuity integrates methods from discrete geometry and lattice theory, while the proof of generic completeness combines techniques from geometry with analysis. The fingerprint has a fast algorithm based on Brillouin zones and related inclusion-exclusion formulae. We have implemented the algorithm and describe its application to crystal structure prediction.

We present a new method, Synthesis through Unification Genetic Programming (STUN GP), which synthesizes provably correct programs using a Divide and Conquer approach. This method first splits the input space by undergoing a discovery phase that uses Counterexample-Driven Genetic Programming (CDGP) to identify a set of programs that are provably correct under unknown unification constraints. The STUN GP method then computes these restraints by synthesizing predicates with CDGP that strictly map inputs to programs where the output will be correct.

In this paper, we address a problem of atmospheric blocking pattern recognition in global climate model simulation data. Understanding blocking events is a crucial problem to society and natural infrastructure, as they often lead to weather extremes, such as heat waves, heavy precipitation, and the unusually poor air condition. Moreover, it is very challenging to detect these events as there is no physics-based model of blocking dynamic development that could account for their spatiotemporal characteristics. Here, we propose a new two-stage hierarchical pattern recognition method for detection and localisation of atmospheric blocking events in different regions over the globe. For both the detection stage and localisation stage, we train five different architectures of a convolutional neural network (CNN) based classifier and regressor. The results show the general pattern of the atmospheric blocking detection performance increasing significantly for the deep CNN architectures. In contrast, we see the estimation error of event location decreasing significantly in the localisation problem for the shallow CNN architectures. We demonstrate that CNN architectures tend to achieve the highest accuracy for blocking event detection and the lowest estimation error of event localisation in regions of the Northern Hemisphere than in regions of the Southern Hemisphere.

This paper extends the key concept of persistence within Topological Data Analysis (TDA) in a new direction. TDA quantifies topological shapes hidden in unorganized data such as clouds of unordered points. In the 0-dimensional case the distance-based persistence is determined by a single-linkage (SL) clustering of a finite set in a metric space. Equivalently, the 0D persistence captures only edge-lengths of a Minimum Spanning Tree (MST). Both SL dendrogram and MST are unstable under perturbations of points. We define the new stable-under-noise mergegram, which outperforms previous isometry invariants on a classification of point clouds by PersLay.

Abstract Real data are often given as a noisy unstructured point cloud, which is hard to visualize. The important problem is to represent topological structures hidden in a cloud by using skeletons with cycles. All past skeletonization methods require extra parameters such as a scale or a noise bound. We define a homologically persistent skeleton, which depends only on a cloud of points and contains optimal subgraphs representing 1‐dimensional cycles in the cloud across all scales. The full skeleton is a universal structure encoding topological persistence of cycles directly on the cloud. Hence a 1‐dimensional shape of a cloud can be now easily predicted by visualizing our skeleton instead of guessing a scale for the original unstructured cloud. We derive more subgraphs to reconstruct provably close approximations to an unknown graph given only by a noisy sample in any metric space. For a cloud of n points in the plane, the full skeleton and all its important subgraphs can be computed in time O(n log n).

Preprocessing a 2D image often produces a noisy cloud of interest points. We study the problem of counting holes in noisy clouds in the plane. The holes in a given cloud are quantified by the topological persistence of their boundary contours when the cloud is analyzed at all possible scales. We design the algorithm to count holes that are most persistent in the filtration of offsets (neighborhoods) around given points. The input is a cloud of n points in the plane without any user-defined parameters. The algorithm has a near linear time and a linear space O(n). The output is the array (number of holes, relative persistence in the filtration). We prove theoretical guarantees when the algorithm finds the correct number of holes (components in the complement) of an unknown shape approximated by a cloud.