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Categorical data clustering (CDC) and link clustering (LC) have been considered as separate research and application areas. The main focus of this paper is to investigate the commonalities between these two problems and the uses of these…
Linear discriminant analysis (LDA) is a well-known method for multiclass classification and dimensionality reduction. However, in general, ordinary LDA does not achieve high prediction accuracy when observations in some classes are…
Identifying relationships between molecular variations and their clinical presentations has been challenged by the heterogeneous causes of a disease. It is imperative to unveil the relationship between the high dimensional molecular…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
A classification algorithm, called the Linear Centralization Classifier (LCC), is introduced. The algorithm seeks to find a transformation that best maps instances from the feature space to a space where they concentrate towards the center…
Contemporary deep clustering approaches often rely on either contrastive or non-contrastive techniques to acquire effective representations for clustering tasks. Contrastive methods leverage negative pairs to achieve homogenous…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
Recently developed pair coupled cluster doubles (pCCD) theory successfully reproduces doubly occupied configuration interaction (DOCI) with mean field cost. However, the projective nature of pCCD makes the method non-variational and thus…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
We define a hierarchical clustering method: $\alpha$-unchaining single linkage or $SL(\alpha)$. The input of this algorithm is a finite metric space and a certain parameter $\alpha$. This method is sensitive to the density of the…
There is a neglected fact in the traditional machine learning methods that the data sampling can actually lead to the solution sampling. We consider this observation to be important because having the solution sampling available makes the…
Correlation Clustering is a fundamental and widely-studied problem in unsupervised learning and data mining. The input is a graph and the goal is to construct a clustering minimizing the number of inter-cluster edges plus the number of…
The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
The state-of-the-art methods for solving optimization problems in big dimensions are variants of randomized coordinate descent (RCD). In this paper we introduce a fundamentally new type of acceleration strategy for RCD based on the…
This paper focuses on linearisation techniques for a class of mixed singular/continuous control problems and ensuing algorithms. The motivation comes from (re)insurance problems with reserve-dependent premiums with Cram{\'e}r-Lundberg…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
We introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the…
After generalizing the concept of clusters to incorporate clusters that are linked to other clusters through some relatively narrow bridges, an approach for detecting patches of separation between these clusters is developed based on an…