Automated neural network potentials achieve coupled cluster accuracy for protonated water clusters.
problem Creating highly accurate potential energy surfaces for chemical systems.
method Automated fitting of neural network potentials to ab initio reference calculations.
result Single potential energy surface for H3O+ to H9O4+ clusters at essentially converged coupled cluster accuracy.
New MCMC method tackles label-switching problem for clustering.
problem Label-switching problem impedes MCMC efficiency in discrete clustering.
method Formulated optimal transport couplings for partition space.
result Our method efficiently overcomes label-switching problem.
Multitask Gaussian process regression reduces data generation costs for molecular property prediction.
problem Data bottleneck in training surrogate models for molecular properties.
method Multitask Gaussian process regression over heterogeneous data sources (CC and DFT).
result Predicts at CC-level accuracy with over an order of magnitude reduction in data generation cost.
BalLOT uses optimal transport for balanced k-means clustering.
problem Balanced k-means clustering of data. method BalLOT is an optimal transport approach to alternating minimization.
result BalLOT provides theoretical guarantees for exact and partial recoveries of planted clusters.
Nonparametric Bayesian approaches to clustering, information retrieval, language modeling and object recognition have recently shown great promise as a new paradigm for unsupervised data analysis. Most contributions have focused on the Dirichlet process mixture models or extensions thereof for which efficient Gibbs sam…
Improved VAE model enhances image accuracy and robustness.
problem Enhancing accuracy and robustness of VAE models.
method Coupled VAE method with generalized entropy function.
result Improved accuracy and robustness of output images.
How is popularity gained online? Is being successful strictly related to rapidly becoming viral in an online platform or is it possible to acquire popularity in a steady and disciplined fashion? What are other temporal characteristics that can unveil the popularity of online content? To answer these questions, we lever…
We design a dispatch system to improve the peak service quality of video on demand (VOD). Our system predicts the hot videos during the peak hours of the next day based on the historical requests, and dispatches to the content delivery networks (CDNs) at the previous off-peak time. In order to scale to billions of vide…
Elastic co-clustering improves clustering of single-cell genomic data.
problem Improving clustering performance of single-cell genomic datasets.
method Elastic coupled co-clustering in an unsupervised transfer learning framework.
result Our algorithm significantly improves clustering performance over traditional methods.
New method learns DAG structure in clustered data, accounting for local variations.
problem Learning DAG structure in clustered data with varying effects.
method Extends mixed models to structure learning, using a differentiable graph coupling mechanism.
result Asymptotically recovers true structure, detecting dependencies missed by other methods.
Proposes a novel approach for cluster-aware matching using Laplacian Optimal Transport.
problem Matching point clouds with intrinsic cluster structure requires robust region-to-region alignment over precise point-to-point correspondence.
method Laplacian Optimal Transport (LapOT) with regularization for cluster-aware matching and Refined Simultaneous Clustering (RSC) for consistent partitions.
result Laplacian Optimal Transport produces more consistent and meaningful alignments between point clouds.
Cluster analysis and outlier detection are strongly coupled tasks in data mining area. Cluster structure can be easily destroyed by few outliers; on the contrary, outliers are defined by the concept of cluster, which are recognized as the points belonging to none of the clusters. Unfortunately, most existing studies do…
Due to advances in sensors, growing large and complex medical image data have the ability to visualize the pathological change in the cellular or even the molecular level or anatomical changes in tissues and organs. As a consequence, the medical images have the potential to enhance diagnosis of disease, prediction of c…
We study historical dynamics of joint equilibrium distribution of stock returns in the U.S. stock market using the Boltzmann distribution model being parametrized by external fields and pairwise couplings. Within Boltzmann learning framework for statistical inference, we analyze historical behavior of the parameters in…
Enhances activity recognition in wearable computing with context awareness and uncertainty quantification.
problem Context-dependent activity recognition and unknown contexts in wearable computing.
method Developed the α-{eta} network coupled with uncertainty quantification (UQ) based on maximum entropy.
result Improved accuracy and F-score by 10% through high-level context identification.
Unified framework for coupled tensor completion improves recovery accuracy.
problem Improving recovery accuracy in coupled tensor completion.
method Unified framework using tensor ring (TR) decomposition with shared latent factors and novel optimization model.
result The proposed method achieves superior recovery accuracy on real-world data compared to state-of-the-art methods.
New method improves neural network classification accuracy and confidence.
problem Improving neural network classification accuracy and confidence.
method Pairwise coupling of convolutional neural networks.
result Bayes covariant method provides higher accuracy and better sureness predictions.
The perennial problem of "how many clusters?" remains an issue of substantial interest in data mining and machine learning communities, and becomes particularly salient in large data sets such as populational genomic data where the number of clusters needs to be relatively large and open-ended. This problem gets furthe…
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.
DPMM-CFL clusters clients for federated learning without fixed K, improving performance.
problem Improving federated learning performance under non-IID client heterogeneity.
method DPMM-CFL uses a Dirichlet Process Mixture Model to infer both cluster number and client assignments.
result DPMM-CFL optimizes per-cluster federated objectives and jointly infers cluster number and assignments.
Document clustering and topic modeling are two closely related tasks which can mutually benefit each other. Topic modeling can project documents into a topic space which facilitates effective document clustering. Cluster labels discovered by document clustering can be incorporated into topic models to extract local top…
A new method clusters time series based on model prediction accuracy.
problem Clustering time series data effectively.
method Iterative model fitting and assignment based on predictive accuracy.
result The method outperforms other techniques in clustering and predictive accuracy.
VC-PCR improves prediction by clustering correlated variables.
problem Decreased prediction accuracy due to cluster structure in predictor variables.
method Supervised variable selection and clustering to integrate cluster information into a sparse modeling process.
result VC-PCR achieves better prediction, variable selection, and clustering performance.
A pairwise clustering approach is applied to the analysis of the Dow Jones index companies, in order to identify similar temporal behavior of the traded stock prices. To this end, the chaotic map clustering algorithm is used, where a map is associated to each company and the correlation coefficients of the financial ti…
Generative Adversarial networks (GANs) have obtained remarkable success in many unsupervised learning tasks and unarguably, clustering is an important unsupervised learning problem. While one can potentially exploit the latent-space back-projection in GANs to cluster, we demonstrate that the cluster structure is not re…
ExKMC improves explainable k-means clustering by balancing accuracy and simplicity.
problem Limited explainable methods for unsupervised learning.
method Develops ExKMC, a new algorithm that uses a decision tree with k′ leaves to explain k-means clustering, trading explainability for accuracy. result ExKMC produces a low-cost clustering that outperforms existing methods.
In general, the clustering problem is NP-hard, and global optimality cannot be established for non-trivial instances. For high-dimensional data, distance-based methods for clustering or classification face an additional difficulty, the unreliability of distances in very high-dimensional spaces. We propose a distance-ba…
We propose infinite mixture prototypes to adaptively represent both simple and complex data distributions for few-shot learning. Our infinite mixture prototypes represent each class by a set of clusters, unlike existing prototypical methods that represent each class by a single cluster. By inferring the number of clust…
Paper introduces a method for supervised hierarchical clustering with Exponential Linkage.
problem Discrepancy between training and clustering objectives in supervised clustering.
method Tightly couples supervised training of dissimilarity function with hierarchical clustering, using Exponential Linkage.
result Joint training procedure consistently matches or outperforms other methods, improving dendrogram purity by up to 8 points.
A new MFG framework for evolving clusters from Gaussian mixtures.
problem Evolutionary clustering of time-dependent Gaussian mixtures.
method Control-theoretic framework based on Mean Field Games (MFG) with coupled HJB and Fokker-Planck systems.
result MFG dynamics recover classical EM algorithm trajectories with mass conservation.
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.
Geometric framework links clustering accuracy to structural recovery.
problem Understanding the trade-off between robustness and sensitivity in clustering.
method Develops a clustering condition number to compare within-cluster scale to the minimum loss increase required to move a point across a cluster boundary.
result Sharp phase transitions for exact recovery under different objectives, providing geometric principle for interpreting low objective values.
Constraint-based clustering algorithms exploit background knowledge to construct clusterings that are aligned with the interests of a particular user. This background knowledge is often obtained by allowing the clustering system to pose pairwise queries to the user: should these two elements be in the same cluster or n…
In this paper, we present a local information theoretic approach to explicitly learn probabilistic clustering of a discrete random variable. Our formulation yields a convex maximization problem for which it is NP-hard to find the global optimum. In order to algorithmically solve this optimization problem, we propose tw…
A new measure normalizes clustering accuracy to evaluate algorithms better.
problem Evaluation of clustering algorithms is challenging due to limitations of existing measures.
method Proposes a new, normalised clustering accuracy measure.
result The new measure identifies worst-case scenarios and is more interpretable.
Sparse Subspace Clustering (SSC) is one of the most popular methods for clustering data points into their underlying subspaces. However, SSC may suffer from heavy computational burden. Orthogonal Matching Pursuit applied on SSC accelerates the computation but the trade-off is the loss of clustering accuracy. In this pa…
We present a general framework, the coupled compound Poisson factorization (CCPF), to capture the missing-data mechanism in extremely sparse data sets by coupling a hierarchical Poisson factorization with an arbitrary data-generating model. We derive a stochastic variational inference algorithm for the resulting model …
The paper compares clustering methods for improving time series forecasting accuracy.
problem Improving time series forecasting accuracy using neural networks.
method Investigates feature-based and distance-based clustering methods for time series forecasting.
result Feature-based clustering outperforms distance-based clustering in terms of speed and efficiency.
New algorithm for low-rank optimal transport with improved interpretability and efficiency.
problem Quadratic scaling of optimal transport coupling matrix for massive datasets.
method Factor Relaxation with Latent Coupling (FRLC) algorithm.
result Superior performance on diverse applications including graph clustering and spatial transcriptomics.
The paper introduces group-representative clustering to ensure fair representation of different groups in clusters.
problem Ensuring fair representation of different groups in clusters.
method Developed a new clustering approach called group-representative clustering, which parallels fairness notions in classification.
result Presented approximation algorithms for group representative k-median clustering and evaluated on real-world data. Compositional diffusion models simulate coupled PDEs efficiently.
problem Efficiently simulating long-horizon coupled PDE systems.
method Diffusion models trained on decoupled data are composed at inference time.
result Compositional diffusion models recover coupled trajectories with low error.
New algorithm improves plant breeding by clustering soybean genotypes more accurately and efficiently.
problem Low accuracy and high computational complexity in clustering plant genotypes.
method Spectral Clustering with Pivotal Sampling for phenotypic data.
result Our algorithm achieves substantially more accuracy than existing methods.
PET-TURTLE improves clustering accuracy for imbalanced data.
problem Imbalanced data causes clustering errors.
method Generalizes cost function and introduces sparse logits.
result PET-TURTLE enhances overall clustering accuracy for imbalanced data.
Stylized facts can be regarded as constraints for any modeling attempt of price dynamics on a financial market, in that an empirically reasonable model has to reproduce these stylized facts at least qualitatively. The dynamics of market prices is modeled on a macro-level as the result of the dynamic coupling of two dyn…
A new measure identifies clusters without assuming data distribution.
problem Identifying the correct number of clusters in data without distribution assumptions.
method Nonparametric interpoint distance-based approach.
result Superior to existing clustering measures, validated on synthetic and real data.
A network-based approach identifies financial factors from asset interactions, explaining market dynamics.
problem Characterizing joint financial asset behavior through underlying drivers.
method Modeling market as coupled iterated maps, where asset returns depend on past returns and interactions.
result Stable patterns of co-movement (financial factors) emerge from asset interactions, explaining asset variance.
Paper presents a reparameterized DP-DLGMM for clustering.
problem Non-parametric DP priors in DLGMM are hard to couple with variational inference.
method Closed-form updates for DP-DLGMM's variational posterior.
result Model generates realistic samples and performs competitively in semi-supervised settings.
Kernel methods obtain superb performance in terms of accuracy for various machine learning tasks since they can effectively extract nonlinear relations. However, their time complexity can be rather large especially for clustering tasks. In this paper we define a general class of kernels that can be easily approximated …