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The accurate calculation of electronic potential energy surfaces for ground and excited states is crucial for understanding photochemical processes, particularly near conical intersections. While classical methods are limited by scaling and…
Constraint handling is one of the most influential aspects of applying metaheuristics to real-world applications, which can hamper the search progress if treated improperly. In this work, we focus on a particular case - the box constraints,…
Differential evolution (DE) is an effective population-based metaheuristic algorithm for solving complex optimisation problems. However, the performance of DE is sensitive to the mutation operator. In this paper, we propose a novel DE…
EODECA (Engineered Ordinary Differential Equations as Classification Algorithm) is a novel approach at the intersection of machine learning and dynamical systems theory, presenting a unique framework for classification tasks [1]. This…
Ensemble learning has gain attention in resent deep learning research as a way to further boost the accuracy and generalizability of deep neural network (DNN) models. Recent ensemble training method explores different training algorithms or…
A decomposition-based multi-objective evolutionary algorithm with a differential evolution variation operator (MOEA/D-DE) shows high performance on challenging multi-objective problems (MOPs). The DE mutation consists of three key…
Given a point in $m$-dimensional objective space, any $\varepsilon$-ball of a point can be partitioned into the incomparable, the dominated and dominating region. The ratio between the size of the incomparable region, and the dominated (and…
Differential evolution (DE) is an effective global evolutionary optimization algorithm using to solve global optimization problems mainly in a continuous domain. In this field, researchers pay more attention to improving the capability of…
Autograd-based software packages have recently renewed interest in image registration using homography and other geometric models by gradient descent and optimization, e.g., AirLab and DRMIME. In this work, we emphasize on using complex…
The optimization of Variational Quantum Eigensolver is severely challenged by finite-shot sampling noise, which distorts the cost landscape, creates false variational minima, and induces statistical bias called winner's curse. We…
Decomposition has been the mainstream approach in the classic mathematical programming for multi-objective optimization and multi-criterion decision-making. However, it was not properly studied in the context of evolutionary multi-objective…
Many practitioners who use the EM algorithm complain that it is sometimes slow. When does this happen, and what can be done about it? In this paper, we study the general class of bound optimization algorithms - including…
The choice of how to retain information about past gradients dramatically affects the convergence properties of state-of-the-art stochastic optimization methods, such as Heavy-ball, Nesterov's momentum, RMSprop and Adam. Building on this…
Benchmarking has driven scientific progress in Evolutionary Computation, yet current practices fall short of real-world needs. Widely used synthetic suites such as BBOB and CEC isolate algorithmic phenomena but poorly reflect the structure,…
We present a novel black box optimization algorithm called Hessian Estimation Evolution Strategy. The algorithm updates the covariance matrix of its sampling distribution by directly estimating the curvature of the objective function. This…
Stochastic optimization methods have been hugely successful in making large-scale optimization problems feasible when computing the full gradient is computationally prohibitive. Using the theory of modified equations for numerical…
In this paper, we investigate the framework of Online Convex Optimization (OCO) for online learning. OCO offers a very powerful online learning framework for many applications. In this context, we study a specific framework of OCO called…
The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…
The numerical optimization of continuous functions is a fundamental task in many scientific and engineering domains, ranging from mechanical design to training of artificial intelligence models. Among the most effective and widely used…
The use of Evolutionary Algorithms (EA) for solving Mathematical/Computational Optimization Problems is inspired by the biological processes of Evolution. Few of the primitives involved in the Evolutionary process/paradigm are selection of…