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The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
Quantum Annealing (QA) can be used to quickly obtain near-optimal solutions for Quadratic Unconstrained Binary Optimization (QUBO) problems. In QA hardware, each decision variable of a QUBO should be mapped to one or more adjacent qubits in…
In this paper, we give approximation algorithms for the \textsc{Minimum Dominating Set (MDS)} problem on \emph{string} graphs and its subclasses. A \emph{path} is a simple curve made up of alternating horizontal and vertical line segments.…
In this paper we consider Bayesian parameter inference for partially observed fractional Brownian motion (fBM) models. The approach we follow is to time-discretize the hidden process and then to design Markov chain Monte Carlo (MCMC)…
Black-box optimization minimizes an objective function without derivatives or explicit forms. Such an optimization method with continuous variables has been successful in the fields of machine learning and material science. For discrete…
Bayesian optimisation is an adaptive sampling strategy for constructing a Gaussian process surrogate to efficiently search for the global minimum of a black-box computational model. Gaussian processes have limited applicability in…
The quantum-statistical cluster expansion method of Lee and Yang is extended to investigate off-diagonal long-range order (ODLRO) in one- and multi-component mixtures of bosons or fermions. Our formulation is applicable to both a uniform…
Bayesian Optimization (BO) methods are useful for optimizing functions that are expen- sive to evaluate, lack an analytical expression and whose evaluations can be contaminated by noise. These methods rely on a probabilistic model of the…
This study proposes a trainable sampling-based solver for combinatorial optimization problems (COPs) using a deep-learning technique called deep unfolding. The proposed solver is based on the Ohzeki method that combines Markov-chain…
In this work, we introduce a unifying Bregman-based majorization-minimization (MM) framework for solving nonconvex nonsmooth optimization problems. The proposed approach leverages Bregman divergences, possibly varying across iterations, to…
Molecular property optimization (MPO) problems are inherently challenging since they are formulated over discrete, unstructured spaces and the labeling process involves expensive simulations or experiments, which fundamentally limits the…
The design of optimization algorithms for neural networks remains a critical challenge, with most existing methods relying on heuristic adaptations of gradient-based approaches. This paper introduces KO (Kinetics-inspired Optimizer), a…
Metric Multidimensional scaling (MDS) is a classical method for generating meaningful (non-linear) low-dimensional embeddings of high-dimensional data. MDS has a long history in the statistics, machine learning, and graph drawing…
This work introduces and rigorously analyzes a novel operator-splitting finite element scheme for approximating viscosity solutions of a broad class of constrained second-order partial differential equations. By decoupling the primary PDE…
Motivated by performance optimization of large-scale graph processing systems that distribute the graph across multiple machines, we consider the balanced graph partitioning problem. Compared to the previous work, we study the…
Mesoscopic theory for self-assembling systems near a planar confining surface is developed. Euler- Lagrange (EL) equations and the boundary conditions (BC) for the local volume fraction and the correlation function are derived from the DFT…
Existence and local-uniqueness theorems for weak solutions of a system consisting of the drift-diffusion-Poisson equations and the Poisson-Boltzmann equation, all with stochastic coefficients, are presented. For the numerical approximation…
Recently, it has been shown that the enumeration of Minimal Correction Subsets (MCS) of Boolean formulas allows solving Multi-Objective Boolean Optimization (MOBO) formulations. However, a major drawback of this approach is that most MCSs…
We study the influence of a graph parameter called modular-width on the time complexity for optimally solving well-known polynomial problems such as Maximum Matching, Triangle Counting, and Maximum $s$-$t$ Vertex-Capacitated Flow. The…
We consider the max-cut and max-$k$-cut problems under graph-based constraints. Our approach can handle any constraint specified using monadic second-order (MSO) logic on graphs of constant treewidth. We give a $\frac{1}{2}$-approximation…