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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…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…
Combining the augmented space representation for phonons with a generalized version of Yonezawa-Matsubara diagrammatic technique, we have set up a formalism to seperate the coherent and incoherent part of the total intensity of thermal…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
Kernel density estimation is a well known method involving a smoothing parameter (the bandwidth) that needs to be tuned by the user. Although this method has been widely used the bandwidth selection remains a challenging issue in terms of…
Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single line to separate the spatial components of the cloud. In contrast, wide field spectral imaging…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
Density-based clustering methods often surpass centroid-based counterparts, when addressing data with noise or arbitrary data distributions common in real-world problems. In this study, we reveal a key property intrinsic to density-based…
We propose a practical, scalable, and efficient scheme for quantum computation using spatially separated matter qubits and single photon interference effects. The qubit systems can be NV-centers in diamond, Pauli-blockade quantum dots with…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
The paper studies machine learning problems where each example is described using a set of Boolean features and where hypotheses are represented by linear threshold elements. One method of increasing the expressiveness of learned hypotheses…
Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
We dynamically simulate fractionation (partitioning of particle species) during spinodal gas-liquid separation of a size-polydisperse colloid, using polydispersity up to ~40% and a skewed parent size distribution. We introduce a novel…
Constrained clustering integrates domain knowledge through pairwise constraints. However, existing deep constrained clustering (DCC) methods are either limited by anchors inherent in end-to-end modeling or struggle with learning…
Performance of clustering algorithms is evaluated with the help of accuracy metrics. There is a great diversity of clustering algorithms, which are key components of many data analysis and exploration systems. However, there exist only few…
The existing federated learning (FL) methods for spatio-temporal forecasting fail to capture the inherent spatio-temporal heterogeneity, which calls for personalized FL (PFL) methods to model the spatio-temporally variant patterns. While…
The study is devoted to elaboration of an alternative image of conjugation in acyclic polyenes as a weak and essentially local delocalization of initially-localized pairs of electrons ascribed to individual double bonds (instead of…
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…