Related papers: StructOpt: A modular materials structure optimizat…
Recent advances in computing hardware and modeling software have given rise to new applications for numerical optimization. These new applications occasionally uncover bottlenecks in existing optimization algorithms and necessitate further…
Modern buildings are increasingly interconnected with occupancy, heating, ventilation, and air-conditioning (HVAC) systems, distributed energy resources (DERs), and power grids. Modeling, control, and optimization of such multi-domain…
At many scales in neuroscience, appropriate mathematical models take the form of complex dynamical systems. Parametrising such models to conform to the multitude of available experimental constraints is a global nonlinear optimisation…
We introduce MathOptInterface, an abstract data structure for representing mathematical optimization problems based on combining pre-defined functions and sets. MathOptInterface is significantly more general than existing data structures in…
Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…
Version 13 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, https://xtalopt.github.io. In the new version of the XtalOpt code, a…
Biophysical neural system simulations are among the most computationally demanding scientific applications, and their optimization requires navigating high-dimensional parameter spaces under numerous constraints that impose a binary…
We describe a software package, TomOpt, developed to optimise the geometrical layout and specifications of detectors designed for tomography by scattering of cosmic-ray muons. The software exploits differentiable programming for the…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…
This paper introduces the design and implementation of PyOptInterface, a modeling language for mathematical optimization embedded in Python programming language. PyOptInterface uses lightweight and compact data structure to bridge…
BayesOpt is a library with state-of-the-art Bayesian optimization methods to solve nonlinear optimization, stochastic bandits or sequential experimental design problems. Bayesian optimization is sample efficient by building a posterior…
X-ray standing-wave photoemission experiments involving multilayered samples are emerging as unique probes of the buried interfaces that are ubiquitous in current device and materials research. Such data require for their analysis a…
Optimization of Mixed-Integer Non-Linear Programming (MINLP) supports important decisions in applications such as Chemical Process Engineering. But current solvers have limited ability for deductive reasoning or the use of domain-specific…
Many hyperparameter optimization (HyperOpt) methods assume restricted computing resources and mainly focus on enhancing performance. Here we propose a novel cloud-based HyperOpt (CHOPT) framework which can efficiently utilize shared…
Nature evolves structures like honeycombs at optimized performance with limited material. These efficient structures can be artificially created with the collaboration of structural topology optimization and additive manufacturing. However,…
Version 14 of XtalOpt, an evolutionary multi-objective global optimization algorithm for crystal structure prediction, is now available for download from its official website https://xtalopt.github.io, and the Computer Physics…
NonOpt, a C++ software package for minimizing locally Lipschitz objective functions, is presented. The software is intended primarily for minimizing objective functions that are nonconvex and/or nonsmooth. The package has implementations of…
Structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs have underscored the need to establish a dynamic structure-property…
The structural design process for buildings is time-consuming and laborious. To automate this process, structural engineers combine optimization methods with simulation tools to find an optimal design with minimal building mass subject to…
Polycrystal microstructures, with their distinct physical, chemical, structural and topological entities, play an important role in determining the effective properties of materials. Particularly for computational studies, the well-known…