TACE unifies scalar and tensorial modeling in Cartesian space for accurate, stable, and efficient atomistic predictions.
problem Complexity and challenges in equivariant atomistic machine learning models.
method Tensor Atomic Cluster Expansion (TACE) in Cartesian space, decomposing local environments into irreducible Cartesian tensors (ICT).
result Universal invariant and equivariant embeddings, enabling explicit control at inference.
Paper proposes new methods for improving interatomic potentials.
problem Limitations of conventional SO(2) Linear architectures in MLIPs.
method Direct Cartesian construction, recursive Clebsch-Gordan construction, Edge Complex Product Basis, Radial Rotary Complex Attention.
result TECE-OAM-RRA-1.0 achieves SOTA performance on Matbench Discovery.
Optimizes atomic descriptors to reduce redundancy and improve machine learning models.
problem Redundant descriptors in atomistic machine learning models increase computational burden and limit model expressivity.
method Employing techniques from pattern recognition, we refine and augment existing atomistic representations to produce optimal sets of descriptors.
result New architectures recognize up to 5-body patterns with low computational cost and high accuracy.
Unified framework for machine learning interatomic potentials.
problem Designing and optimizing machine learning models for interatomic potentials.
method Unified mathematical framework unifying ACE and NequIP, providing a systematic design space.
result Demonstrated through ablation studies, critical design choices for high accuracy.
PAM models generate dependent random distributions across groups with overlapping clusters.
problem Generating dependent random distributions across multiple groups.
method Atom skipping in an infinite mixture model.
result Interpretable posterior inference of cluster exclusivity and sharing.
The paper improves tensor completion bounds using spectral gap.
problem Theoretical limitations in tensor completion, especially for deterministic sampling.
method Bounding the generalization error of tensor completion methods using spectral gap.
result Improved bounds on tensor completion error, reducing rank dependence.
We analyze low rank tensor completion (TC) using noisy measurements of a subset of the tensor. Assuming a rank-r, order-d, N×N×⋯×N tensor where r=O(1), the best sampling complexity that was achieved is O(N2d), which is obtained by solving a tensor nuclear-norm minimizatio…
Unified theory linking atom-centered and message-passing models for molecular properties.
problem Combining atom-centered and message-passing models for accurate molecular property prediction.
method Generalizing ACDC framework to include multi-centered information, providing a complete linear basis for regression.
result Unified understanding of atom-centered and message-passing models, providing a coherent foundation.
We study the atomic embeddability testing problem, which is a common generalization of clustered planarity (c-planarity, for short) and thickenability testing, and present a polynomial-time algorithm for this problem, thereby giving the first polynomial-time algorithm for c-planarity. C-planarity was introduced in 1995…
Proves log-concavity of cluster algebra coefficients for type An.
problem Log-concavity of cluster algebra coefficients.
method Introduced atomic theta basis and proved log-concavity for type An. result Proved log-concavity of coefficients for cluster algebra variables of type An. The recent proposed Tensor Nuclear Norm (TNN) [Lu et al., 2016; 2018a] is an interesting convex penalty induced by the tensor SVD [Kilmer and Martin, 2011]. It plays a similar role as the matrix nuclear norm which is the convex surrogate of the matrix rank. Considering that the TNN based Tensor Robust PCA [Lu et al., 2…
A multi-way factor analysis model is introduced for tensor-variate data of any order. Each data item is represented as a (sparse) sum of Kruskal decompositions, a Kruskal-factor analysis (KFA). KFA is nonparametric and can infer both the tensor-rank of each dictionary atom and the number of dictionary atoms. The model …
Cluster analysis which focuses on the grouping and categorization of similar elements is widely used in various fields of research. Inspired by the phenomenon of atomic fission, a novel density-based clustering algorithm is proposed in this paper, called fission clustering (FC). It focuses on mining the dense families …
Tensor decomposition has been extensively used as a tool for exploratory analysis. Motivated by neuroscience applications, we study tensor decomposition with Boolean factors. The resulting optimization problem is challenging due to the non-convex objective and the combinatorial constraints. We propose Binary Matching P…
A multi-scale model predicts atomic-scale properties using both local and long-range information.
problem Inability of machine-learning schemes to capture long-range physical effects.
method Combines local and non-local information in a multipole expansion framework.
result Demonstrates the ability to model electrostatics, polarization, and dispersion.
Dictionary learning is the problem of estimating the collection of atomic elements that provide a sparse representation of measured/collected signals or data. This paper finds fundamental limits on the sample complexity of estimating dictionaries for tensor data by proving a lower bound on the minimax risk. This lower …
Optimizes basis for density-based atomic representations to enhance compactness and accuracy.
problem Improving the efficiency and accuracy of machine learning models for atomic properties.
method An unsupervised approach to determine the optimal basis set for atom density representations using splines.
result Optimal basis sets that encode structural information more compactly and accurately.
Current high-throughput data acquisition technologies probe dynamical systems with different imaging modalities, generating massive data sets at different spatial and temporal resolutions posing challenging problems in multimodal data fusion. A case in point is the attempt to parse out the brain structures and networks…
We describe the first known mean-field study of landing probabilities for random walks on hypergraphs. In particular, we examine clique-expansion and tensor methods and evaluate their mean-field characteristics over a class of random hypergraph models for the purpose of seed-set community expansion. We describe paramet…
We propose a new outline for adaptive dictionary learning methods for sparse encoding based on a hierarchical clustering of the training data. Through recursive application of a clustering method, the data is organized into a binary partition tree representing a multiscale structure. The dictionary atoms are defined ad…
Extends MSC for triclustering tensors, using DBSCAN to find clusters.
problem Finding clusters in multi-slice triclustering of tensors with unknown cluster sizes.
method Extends Multi-Slice Clustering (MSC) with DBSCAN to find clusters in tensors.
result Can find clusters in tensors that are sums of multiple rank-one tensors.
New method for multiway clustering of 3rd order tensors.
problem Clustering of 3rd order tensors.
method MCAM method based on affinity matrix and clustering.
result Competitive results on synthetic and real datasets.
We propose a new nonlinear factorization model for graphs that are with topological structures, and optionally, node attributes. This model is based on a pseudometric called Gromov-Wasserstein (GW) discrepancy, which compares graphs in a relational way. It estimates observed graphs as GW barycenters constructed by a se…
Study of conformally compact metrics and Lovelock tensors in even dimensions.
problem Understanding conformally compact metrics satisfying Lovelock equations.
method Polyhomogeneous expansions and formal solutions to singular Yamabe-(2q) problem.
result Identification of a boundary obstruction in even dimensions that generalizes the ambient obstruction tensor.
In many signal processing applications, the aim is to reconstruct a signal that has a simple representation with respect to a certain basis or frame. Fundamental elements of the basis known as "atoms" allow us to define "atomic norms" that can be used to formulate convex regularizations for the reconstruction problem. …
Atoms and molecules are important conceptual entities we invented to understand the physical world around us. The key to their usefulness lies in the organization of nuclear and electronic degrees of freedom into a single dynamical variable whose time evolution we can better imagine. The use of such effective variables…
New method clusters tensors with heteroskedastic noise.
problem Clustering tensors with varying noise levels.
method Two-stage method: subspace estimation followed by approximate k-means. result Proves exact clustering for SNR above computational limit.
Paper derives matrix formulae and proves skein relations for non-orientable surfaces in quasi-cluster algebras.
problem Understanding quasi-cluster algebras on non-orientable surfaces.
method Developed matrix formulae and proved skein relations for quasi-cluster variables.
result Laurent expansion and skein relations for quasi-cluster variables on non-orientable surfaces.
Dynamic tensor data are becoming prevalent in numerous applications. Existing tensor clustering methods either fail to account for the dynamic nature of the data, or are inapplicable to a general-order tensor. Also there is often a gap between statistical guarantee and computational efficiency for existing tensor clust…
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels). One motivation for our study stems fr…
A universal interatomic potential for an arbitrary set of chemical elements is urgently needed in computational materials science. Graph convolution neural network (GCN) has rich expressive power, but previously was mainly employed to transport scalars and vectors, not rank ≥2 tensors. As classic interatomic poten…
We generalise the expansion formulae of Musiker, Schiffler and Williams, obtained for cluster algebras from orientable surfaces, to a larger class of coefficients which we call principal laminations. In doing so, for any quasi-cluster algebra from a non-orientable surface, we are able to obtain expansion formulae for e…
Connectedness of small clusters in Riemannian and Finsler manifolds proven.
problem Understanding connectedness of small clusters in Riemannian and Finsler manifolds.
method Proved connectedness and small diameter properties for clusters of small volume in both manifolds.
result Clusters in Riemannian manifolds are connected and have small diameter; in Finsler manifolds, they are at most m connected components of small diameter.
New method for triclustering with reduced arbitrariness.
problem Need for reduced arbitrariness in specifying cluster size.
method Spectral decomposition of tensor slices and intersection of clusters.
result Effective triclustering on synthetic and real-world data.
Graph neural networks predict solid-state NMR parameters from atomic structures.
problem Efficiently predicting NMR parameters from atomic structures for complex materials.
method Graph neural networks applied to tensor quantities for anisotropic magnetic shielding and electric field gradient.
result Improved accuracy in predicting NMR properties from diverse and complex materials.
Cluster analysis is a fundamental tool for pattern discovery of complex heterogeneous data. Prevalent clustering methods mainly focus on vector or matrix-variate data and are not applicable to general-order tensors, which arise frequently in modern scientific and business applications. Moreover, there is a gap between …
Paper develops a method to robustly cluster tensors with outliers.
problem Clustering tensors contaminated by outliers or sample-specific corruptions.
method Transformed Tensor Low-Rank Representation (OR-TLRR) method.
result Provably recovers row space of clean data and detects outliers.
Proposes a new model for clustering passenger trips considering hierarchical and multi-dimensional data.
problem Clustering passenger trips with hierarchical and multi-dimensional data, especially in large-scale transportation systems.
method Tensor Dirichlet Process Multinomial Mixture (Tensor-DPMM) model, incorporating Dirichlet Process for automatic cluster number determination and tensor representation for multi-mode data.
result Automatic determination of the number of clusters and improved clustering quality.
We generalize the results of Montgomery for the Bochner Laplacian on high tensor powers of a line bundle. When specialized to Riemann surfaces, this leads to the Bergman kernel expansion and geometric quantization results for semi-positive line bundles whose curvature vanishes at finite order. The proof exploits the re…
Paper proposes a tensor model for clustering noisy multi-view data.
problem Clustering noisy multi-view data with non-uniform variances.
method Nested matrix-tensor model for best rank-one approximation.
result Theoretical results predict the exact accuracy of clustering.
Paper proposes efficient methods for high-order clustering in tensor block models.
problem High-order clustering of multiway datasets in neuroimaging, genomics, etc.
method Tensor block model and computationally efficient algorithms (HLloyd, HSC)
result Achieves high-order exact clustering with statistical optimality and computational efficiency.
MuML models predict molecular dipole moments using atomic partial charges and dipoles.
problem Predicting molecular dipole moments accurately and efficiently.
method Combining atomic partial charges and atomic dipoles within a physically inspired ML model.
result MuML models achieve excellent transferability and accuracy, approaching DFT results at a fraction of the computational cost.
New model clusters cells and individuals, revealing genetic influences on cell types.
problem Clustering nested data with group-level and observation-level variables.
method Nested Atoms Model (NAM), Bayesian nonparametric approach.
result Identifies clusters of genetically similar individuals with homogeneous cell-type profiles.
Study transverse metric expansion on null hypersurfaces, proving uniqueness for Killing horizons.
problem Analyzing transverse expansion of metric on null hypersurfaces.
method Covariant approach, general geometric identities, generalized symmetry generators.
result Transverse expansion of spacetime metric uniquely determined at non-degenerate Killing horizons.
An expansion is developed for the Weil-Petersson Riemann curvature tensor in the thin region of the Teichmüller and moduli spaces. The tensor is evaluated on the gradients of geodesic-lengths for disjoint geodesics. A precise lower bound for sectional curvature in terms of the surface systole is presented. The curvatur…
Paper explores limits of high-order clustering with planted structures.
problem Statistical and computational limits of high-order clustering with planted structures.
method Developed methods for detection and recovery of clusters, identified signal-to-noise ratio boundaries.
result Sharp boundaries of signal-to-noise ratio for statistical and computational feasibility.
MultiwayPAM clusters LLM-as-a-Judge scores to reveal evaluator bias.
problem Revealing bias in LLM evaluations of text quality.
method Tensor clustering with MultiwayPAM method.
result Medoids reveal cluster membership of questions, answerers, and evaluators.
Develops a new tensor model for clustering with degree correction.
problem Clustering with unknown degree heterogeneity in multiway data.
method Degree-corrected tensor block model with estimation guarantees.
result Demonstrates an intrinsic statistical-to-computational gap for tensors of order three or greater.