Related papers: Revisiting and Accelerating the Basin Hopping Algo…
Basin-Hopping (BH) or Monte-Carlo Minimization (MCM) is so far the most reliable algorithms in chemical physics to search for the lowest-energy structure of atomic clusters and macromolecular systems. BH transforms the complex energy…
We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work…
Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze the basin-hopping algorithm to explain its success in locating the…
Global optimization is an active area of research in atomistic simulations, and many algorithms have been proposed to date. A prominent example is basin hopping Monte Carlo, which performs a modified Metropolis Monte Carlo search to explore…
In the dynamic field of materials science, the quest to find optimal structures with low potential energy is of great significance. Over the past two decades, the minima hopping algorithm has emerged as a successful tool in this pursuit. We…
During the last decades many metaheuristics for global numerical optimization have been proposed. Among them, Basin Hopping is very simple and straightforward to implement, although rarely used outside its original Physical Chemistry…
We compare Evolutionary Algorithms with Minima Hopping for global optimization in the field of cluster structure prediction. We introduce a new {\em average offspring} recombination operator and compare it with previously used operators.…
The quantum basin hopping algorithm for continuous global optimisation combines a local search with Grover's algorithm, and can locate the global optimum using effort proportional to the square root of the number of basins. This article…
Global optimization is a challenging problem, with plenty of algorithms displaying empirical success, but scarce theoretical backing. In this work, we propose a new theoretical framework called Proximal Basin Hopping (PBH), carefully…
Associative memory Hamiltonian structure prediction potentials are not overly rugged, thereby suggesting their landscapes are like those of actual proteins. In the present contribution we show how basin-hopping global optimization can…
We present the Basin Hopping with Skipping (BH-S) algorithm for stochastic optimisation, which replaces the perturbation step of basin hopping (BH) with a so-called skipping proposal from the rare-event sampling literature. Empirical…
We show that molecular dynamics based moves in the Minima Hopping (MH) method are more efficient than saddle point crossing moves which select the lowest possible saddle point. For binary systems we incorporate identity exchange moves in a…
The Hierarchical Navigable Small World (HNSW) algorithm is widely used for approximate nearest neighbor (ANN) search, leveraging the principles of navigable small-world graphs. However, it faces some limitations. The first is the local…
One of the challenges of high granularity calorimeters, such as that to be built to cover the endcap region in the CMS Phase-2 Upgrade for HL-LHC, is that the large number of channels causes a surge in the computing load when clustering…
We develop a Genetic Programming-based methodology that enables discovery of novel functional forms for classical inter-atomic force-fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the…
An algorithm (bliss) is proposed to speed up the construction of slow adaptive walks. Slow adaptive walks are adaptive walks biased towards closer points or smaller move steps. They were previously introduced to explore a search space, e.g.…
The physics programme of the LHCb experiment at the Large Hadron Collider requires an efficient and precise reconstruction of the particle collision vertices. The LHCb Upgrade detector relies on a fully software-based trigger with an online…
Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…
The local relaxation algorithm is promising for fast solution of Poisson's equations, which computes the electric field distribution in a stepwise manner via local curl-free updates while strictly enforcing Gauss's law. We propose a novel…