Work

Accelerating multi-species field-theoretic simulations using Bayesian optimization

Year: 2025

Type: article

Abstract: Field-theoretic simulations can be stabilized and accelerated through judiciously chosen relaxation coefficients. We demonstrate how these optimal coefficients can be obtained using Bayesian optimization.

Source: Molecular Systems Design & Engineering

DOI: 10.1039/d5me00100e

Authors: Ritvind Suketana, Andrew Golembeski, Joshua Lequieu

Institution: Drexel University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funders: National Science Foundation, Drexel University, Division of Materials Research, Office of Advanced Cyberinfrastructure

Awards: G1394213369, MRI: Proteus++: Enabling Data-Intensive Computing at Drexel University, G3685232632, CAREER: Chemically specific polymer models with field-theoretic simulations, G6110323103, G8357999681

OpenAlex ID: W4413246861

FWCI: 0.873

Cites: 40

Cited by: 2

Related to: 10