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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

First principles prediction of amorphous phases using evolutionary algorithms

We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present, ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be successful to study amorphous materials. We show that a stochastic approach motivated by Darwinian evolution can also be used to simulate amorphous structures. Applying this method, in conjunction with density functional theory based electronic, ionic and cell relaxation, we re-investigate two well known amorphous semiconductors, namely silicon and indium gallium zinc oxide. We find that characteristic structural parameters like average bond length and bond angle are within ∼2% of those reported by ab initio MD calculations and experimental studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

GBOpt: Grain boundary structure optimization using Monte Carlo and evolutionary algorithms

Polycrystalline materials are made of many small crystals separated by grain boundaries (GBs), whose atomic structure strongly influences material properties. Because the structure of a GB determines its properties, the optimal structure must be known in order to determine those impacts. There are many ways of placing atoms in the GB region, but the optimal structure is defined as the one that gives the lowest value of a target property (typically energy). GB structure optimization has been successfully demonstrated using stochastic and evolutionary methods, but no reusable, community-maintained open-source workflow has been developed. GBOpt (Grain Boundary Optimization) is an open-source Python package that creates that workflow, where we have presently implemented two approaches: Markov Chain Monte Carlo, and genetic algorithm based on elite selection. We demonstrate this capability by successfully reproducing the known optimal structures of a specific GB in two materials, and point interested readers to the GitHub repository for additional examples, including optimization for different properties. Both of the implemented approaches recovered the known structures, with the genetic algorithm approach finding the optimal structure faster on average.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Optimizing deep learning hyper-parameters through an evolutionary algorithm. In: MLHPC '15 Proceedings of the Workshop on Machine Learning in High-Performance Computing Environments, Article No. 4

There has been a recent surge of success in utilizing Deep Learning (DL) in imaging and speech applications for its relatively automatic feature generation and, in particular for convolutional neural networks (CNNs), high accuracy classification abilities. While these models learn their parameters through data-driven methods, model selection (as architecture construction) through hyper-parameter choices remains a tedious and highly intuition driven task. To address this, Multi-node Evolutionary Neural Networks for Deep Learning (MENNDL) is proposed as a method for automating network selection on computational clusters through hyper-parameter optimization performed via genetic algorithms.

Young, Steven R.↗
DOE OSTI2020

Library for Evolutionary Algorithms in Python (LEAP)

There are generally three types of scientific software users: users that solve problems using existing science software tools, researchers that explore new approaches by extending existing code, and educators that teach students scientific concepts. Python is a general-purpose programming language that is accessible to beginners, such as students, but also as a language that has a rich scientific programming ecosystem that facilitates writing research software. Additionally, as high-performance computing (HPC) resources become more readily available, software support for parallel processing becomes more relevant to scientific software.There currently are no Python-based evolutionary computation frameworks that support all three types of scientific software users. Moreover, some support synchronous concurrent fitness evaluation that do not efficiently use HPC resources. We pose here a new Python-based EC framework that uses an established generalized unified approach to EA concepts to provide an easy to use toolkit for users wishing to use an EA to solve a problem, for researchers to implement novel approaches, and for providing a low-bar to entry to EA concepts for students. Additionally, this toolkit provides a scalable asynchronous fitness evaluation implementation friendly to HPC that has been vetted on hardware ranging from laptops to the world’s fastest supercomputer, Summit.

Coletti, Mark↗
DOE OSTI2016

Application of an Evolutionary Algorithm for Parameter Optimization in a Gully Erosion Model

Herein we demonstrate how to use model optimization to determine a set of best-fit parameters for a landform model simulating gully incision and headcut retreat. To achieve this result we employed the Covariance Matrix Adaptation Evolution Strategy (CMA-ES), an iterative process in which samples are created based on a distribution of parameter values that evolve over time to better fit an objective function. CMA-ES efficiently finds optimal parameters, even with high-dimensional objective functions that are non-convex, multimodal, and non-separable. We ran model instances in parallel on a high-performance cluster, and from hundreds of model runs we obtained the best parameter choices. This method is far superior to brute-force search algorithms, and has great potential for many applications in earth science modeling. We found that parameters representing boundary conditions tended to converge toward an optimal single value, whereas parameters controlling geomorphic processes are defined by a range of optimal values.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

New metastable phases in an oxyborate compound obtained by an evolutionary algorithm and Density Functional Theory

New metastable phases in the Fe homometallic ludwigite compound are obtained and studied using anevolutionary algorithm and Density Functional Theory. Our lowest energy monoclinic structure is identified as P21/m with space group number of 11. This structure evolves towards the monoclinic structureas the result of the spin orbit coupling and a particular zigzag magnetic structure. A zigzag distortion in aclass of three-leg ladders follows similar to the experimental one observed below the transition temper-ature of Tc= 283 K. In this distortion long and short bonds inside rungs alternating in a zigzag way alongthe ladder legs. Furthermore, a new type of zigzag structural ordering is observed in other two low-energy phases analyzed. In this case, the magnetic ordering behaves qualitatively similar to the experimental structure at 82 K, with antiferromagnetically coupled ferromagnetic rungs. Our calculations showthat magnetic symmetry is not favorable for zigzag structural ordering. Finally, structural and magneticproperties will be discussed in comparison with the experimentally known phases.

Vallejo, E.↗
DOE OSTI2021

An evolutionary algorithm for designing microbial communities via environmental modification

Despite a growing understanding of how environmental composition affects microbial communities, it remains difficult to apply this knowledge to the rational design of synthetic multispecies consortia. This is because natural microbial communities can harbour thousands of different organisms and environmental substrates, making up a vast combinatorial space that precludes exhaustive experimental testing and computational prediction. Here, we present a method based on the combination of machine learning and metabolic modelling that selects optimal environmental compositions to produce target community phenotypes. In this framework, dynamic flux balance analysis is used to model the growth of a community in candidate environments. A genetic algorithm is then used to evaluate the behaviour of the community relative to a target phenotype, and subsequently adjust the environment to allow the organisms to approach this target. We apply this iterative process to thousands of in silico communities of varying sizes, showing how it can rapidly identify environments that yield desired taxonomic compositions and patterns of metabolic exchange. Moreover, this combination of approaches produces testable predictions for the assembly of experimental microbial communities with specific properties and can facilitate rational environmental design processes for complex microbiomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

An Evolutionary Algorithm Approach to Multi-Pass ERL Optics Design

An Energy Recovery Experiment at CEBAF (ER@CEBAF) is aimed at demonstrating high energy, low current, multi-pass energy recovery at the existing 12 GeV CEBAF accelerator. The beam break-up instability, limiting the maximum beam current, can be controlled through minimizing beta functions for the lowest energy pass, which gives a preference to strongly focusing optics, e.g. a semi-periodic FODO lattice. On the other hand, one needs to limit beta function excursions, caused by under focusing, at the higher energy passes, which in turn favors weakly focusing linac optics. Balancing both effects is the main objective of proposed multi-pass linac optics optimization. Here, we discuss an optics design process for ER@CEBAF transverse optics using a genetic algorithm.

Neththikumara, I.↗