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We propose an extrinsic Bayesian optimization (eBO) framework for general optimization problems on manifolds. Bayesian optimization algorithms build a surrogate of the objective function by employing Gaussian processes and quantify the…

Optimization and Control · Mathematics 2023-01-02 Yihao Fang , Mu Niu , Pokman Cheung , Lizhen Lin

Many problems arise in computational biology can be reduced to the minimization of energy function, that determines on the geometry of considered molecule. The solution of this problem allows in particular to solve folding and docking…

There exist numerous problems in nature inherently described by finite $D$-dimensional states. Formulating these problems for execution on qubit-based quantum hardware requires mapping the qudit Hilbert space to that of multiqubit which may…

Quantum Physics · Physics 2026-02-23 Shakib Daryanoosh

In stochastic zeroth-order optimization, a problem of practical relevance is understanding how to fully exploit the local geometry of the underlying objective function. We consider a fundamental setting in which the objective function is…

Machine Learning · Computer Science 2023-12-27 Qian Yu , Yining Wang , Baihe Huang , Qi Lei , Jason D. Lee

Solving the generalized eigenvalue problem is a useful method for finding energy eigenstates of large quantum systems. It uses projection onto a set of basis states which are typically not orthogonal. One needs to invert a matrix whose…

Nuclear Theory · Physics 2023-04-05 Caleb Hicks , Dean Lee

In graph sparsification, the goal has almost always been of {global} nature: compress a graph into a smaller subgraph ({sparsifier}) that maintains certain features of the original graph. Algorithms can then run on the sparsifier, which in…

Data Structures and Algorithms · Computer Science 2021-05-06 Shay Solomon

Gaussian processes (GPs) with derivatives are useful in many applications, including Bayesian optimization, implicit surface reconstruction, and terrain reconstruction. Fitting a GP to function values and derivatives at $n$ points in $d$…

Machine Learning · Computer Science 2018-10-30 David Eriksson , Kun Dong , Eric Hans Lee , David Bindel , Andrew Gordon Wilson

The most efficient automated way to construct a large class of quantum photonic experiments is via abstract representation of graphs with certain properties. While new directions were explored using Artificial intelligence and SAT solvers…

Quantum Physics · Physics 2024-07-03 L. Sunil Chandran , Rishikesh Gajjala

The variational quantum eigensolver is a hybrid algorithm composed of quantum state driving and classical parameter optimization, for finding the ground state of a given Hamiltonian. The natural gradient method is an optimization method…

Quantum Physics · Physics 2019-09-12 Naoki Yamamoto

We discuss classical algorithms for approximating the largest eigenvalue of quantum spin and fermionic Hamiltonians based on semidefinite programming relaxation methods. First, we consider traceless $2$-local Hamiltonians $H$ describing a…

Quantum Physics · Physics 2019-10-08 Sergey Bravyi , David Gosset , Robert Koenig , Kristan Temme

Bayesian optimization is a data-efficient technique that has been shown to be extremely powerful to optimize expensive, black-box, and possibly noisy objective functions. Many applications involve optimizing probabilities and mixtures which…

Machine Learning · Computer Science 2026-03-11 Federico Pavesi , Antonio Candelieri , Noémie Jaquier

Motivated by approximation Bayesian computation using mean-field variational approximation and the computation of equilibrium in multi-species systems with cross-interaction, this paper investigates the composite geodesically convex…

Optimization and Control · Mathematics 2024-09-18 Rentian Yao , Xiaohui Chen , Yun Yang

In this paper, the problem of state estimation, in the context of both filtering and smoothing, for nonlinear state-space models is considered. Due to the nonlinear nature of the models, the state estimation problem is generally intractable…

Machine Learning · Statistics 2021-11-24 Jarrad Courts , Adrian Wills , Thomas B. Schön

Composite optimization offers a powerful modeling tool for a variety of applications and is often numerically solved by means of proximal gradient methods. In this paper, we consider fully nonconvex composite problems under only local…

Optimization and Control · Mathematics 2023-02-09 Alberto De Marchi , Andreas Themelis

Most machine learning methods require careful selection of hyper-parameters in order to train a high performing model with good generalization abilities. Hence, several automatic selection algorithms have been introduced to overcome tedious…

Machine Learning · Computer Science 2020-01-17 Raju Ram , Sabine Müller , Franz-Josef Pfreundt , Nicolas R. Gauger , Janis Keuper

Gaussian Boson Sampling (GBS) is a quantum computational model that leverages linear optics to solve sampling problems believed to be classically intractable. Recent experimental breakthroughs have demonstrated quantum advantage using GBS,…

Quantum Physics · Physics 2026-01-29 Jesua Epequin , Pascale Bendotti , Joseph Mikael

We study the complexity of Gaussian mixed states in a free scalar field theory using the 'purification complexity'. The latter is defined as the lowest value of the circuit complexity, optimized over all possible purifications of a given…

High Energy Physics - Theory · Physics 2020-03-18 Elena Caceres , Shira Chapman , Josiah D. Couch , Juan P. Hernandez , Robert C. Myers , Shan-Ming Ruan

Gaussian processes are powerful models for probabilistic machine learning, but are limited in application by their $O(N^3)$ inference complexity. We propose a method for deriving parametric families of kernel functions with compact spatial…

Machine Learning · Computer Science 2020-06-09 Jarred Barber

Multimode Gaussian states are a versatile resource for quantum information technologies and have been realized across a wide range of physical platforms. Recent progress in the large-scale generation of such states provides a key ingredient…

Quantum Physics · Physics 2026-04-14 Chan Roh , Geunhee Gwak , Young-Do Yoon , Young-Sik Ra

The ground state energy and the free energy of Quantum Local Hamiltonians are fundamental quantities in quantum many-body physics, however, it is QMA-Hard to estimate them in general. In this paper, we develop new techniques to find…

Quantum Physics · Physics 2023-08-08 Thiago Bergamaschi