Crystal structure prediction accelerated by Bayesian optimization
نویسندگان
چکیده
منابع مشابه
Crystal structure prediction via particle-swarm optimization
We have developed a method for crystal structure prediction from “scratch” through particle-swarm optimization PSO algorithm within the evolutionary scheme. PSO technique is different with the genetic algorithm and has apparently avoided the use of evolution operators e.g., crossover and mutation . The approach is based on an efficient global minimization of free-energy surfaces merging total-e...
متن کاملProtein Structure Prediction by Fusion, Bayesian Methods
Prediction of protein secondary structure (alpha-helix, beta-sheet, coil) from primary sequence of amino acids is a very challenging and difficult task, and the problem has been approached from several angles. A protein is a sequence of amino acid residues and can thus be considered as a one dimensional chain of ‘beads’ where each bead correspond to one of the 20 different amino acid residues k...
متن کاملAccelerated Bayesian Optimization for Deep Learning
Bayesian optimization for deep learning has extensive execution time because it involves several calculations and parameters. To solve this problem, this study aims at accelerating the execution time by focusing on the output of the activation function that is strongly related to accuracy. We developed a technique to accelerate the execution time by stopping the learning model so that the activ...
متن کاملBayesian Protein Structure Prediction
An important role for statisticians in the age of the Human Genome Project has developed in the emerging area of “structural bioinformatics”. Sequence analysis and structure prediction for biopolymers is a crucial step on the path to turning newly sequenced genomic data into biologically and pharmaceutically relevant information in support of molecular medicine. We describe our work on Bayesian...
متن کامل Structure Learning in Bayesian Networks Using Asexual Reproduction Optimization
A new structure learning approach for Bayesian networks (BNs) based on asexual reproduction optimization (ARO) is proposed in this letter. ARO can be essentially considered as an evolutionary based algorithm that mathematically models the budding mechanism of asexual reproduction. In ARO, a parent produces a bud through a reproduction operator; thereafter the parent and its bud compete to survi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2018
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.2.013803