Related papers: A differential cluster variation method for analys…
Using large deviation theory and principles of stochastic optimal control, we show that rare molecular dynamics trajectories conditioned on assembling a specific target structure encode a set of interactions and external forces that lead to…
We propose a Deep Variational Clustering (DVC) framework for unsupervised representation learning and clustering of large-scale medical images. DVC simultaneously learns the multivariate Gaussian posterior through the probabilistic…
Spinodal decomposition in multicomponent alloys has attracted increasing attention due to its beneficial effect on their mechanical and functional properties and potential applications. Both based on the Cahn-Hillard equation, the reference…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
The sharp optical resonances of NV- centers in diamond at cryogenic temperatures offer powerful new capabilities for material characterization, but extracting the most detailed information typically requires careful calibration of…
We consider the nonsmooth convex composition optimization problem where the objective is a composition of two finite-sum functions and analyze stochastic compositional variance reduced gradient (SCVRG) methods for them. SCVRG and its…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
A unified construction of the $H^m$-nonconforming virtual elements of any order $k$ is developed on any shape of polytope in $\mathbb R^n$ with constraints $m\leq n$ and $k\geq m$. As a vital tool in the construction, a generalized Green's…
Convolutional dictionary learning (CDL) estimates shift invariant basis adapted to multidimensional data. CDL has proven useful for image denoising or inpainting, as well as for pattern discovery on multivariate signals. As estimated…
We employ chordal decomposition to reformulate a large and sparse semidefinite program (SDP), either in primal or dual standard form, into an equivalent SDP with smaller positive semidefinite (PSD) constraints. In contrast to previous…
Deep clustering (DC) has become the state-of-the-art for unsupervised clustering. In principle, DC represents a variety of unsupervised methods that jointly learn the underlying clusters and the latent representation directly from…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
We introduce Variational Latent Mode Decomposition (VLMD), a new algorithm for extracting oscillatory modes and associated connectivity structures from multivariate signals. VLMD addresses key limitations of existing Multivariate Mode…
Precise stoichiometry control in single-crystal growth is essential for both technological applications and fundamental research. However, conventional growth methods often face challenges such as non-stoichiometry, compositional gradients,…
Deep latent variable models (DLVMs) are designed to learn meaningful representations in an unsupervised manner, such that the hidden explanatory factors are interpretable by independent latent variables (aka disentanglement). The…
We investigate the estimation of multivariate extreme models with a discrete spectral measure using spherical clustering techniques. The primary contribution involves devising a method for selecting the order, that is, the number of…
A novel data-driven method of modal analysis for complex flow dynamics, termed as reduced-order variational mode decomposition (RVMD), has been proposed, combining the idea of the separation of variables and a state-of-the-art nonstationary…
Isotopic fluctuations in fragment formation are investigated in a quasi-analytical description of the spinodal decomposition scenario. By exploiting the fluctuation-dissipation relations the covariance matrix of density fluctuations is…
Mixture models are a natural choice in many applications, but it can be difficult to place an a priori upper bound on the number of components. To circumvent this, investigators are turning increasingly to Dirichlet process mixture models…
Stein variational gradient descent (SVGD) is a prominent particle-based variational inference method used for sampling a target distribution. SVGD has attracted interest for application in machine-learning techniques such as Bayesian…