Extendable Machine Learning Model for the Stability of Single Atom Alloys

2020 ◽  
Vol 63 (7-8) ◽  
pp. 728-741 ◽  
Author(s):  
Karun K. Rao ◽  
Quan K. Do ◽  
Khoa Pham ◽  
Debtanu Maiti ◽  
Lars C. Grabow
Keyword(s):  
Machine Learning ◽  
Learning Model ◽  
Single Atom ◽  
Machine Learning Model ◽  
The Stability ◽  
Single Atom Alloys

scholarly journals Machine learning applied to predicting microorganism growth temperatures and enzyme catalytic optima

2019 ◽  
Author(s):  
Gang Li ◽  
Kersten S. Rabe ◽  
Jens Nielsen ◽  
Martin K. M. Engqvist
Keyword(s):  
Machine Learning ◽  
Amino Acid ◽  
Amino Acid Composition ◽  
Acid Composition ◽  
Optimal Growth ◽  
Learning Model ◽  
Rapid Identification ◽  
Machine Learning Model ◽  
Subsequent Step ◽  
The Stability

AbstractEnzymes that catalyze chemical reactions at high temperatures are used for industrial biocatalysis, applications in molecular biology, and as highly evolvable starting points for protein engineering. The optimal growth temperature (OGT) of organisms is commonly used to estimate the stability of enzymes encoded in their genomes, but the number of experimentally determined OGT values are limited, particularly for ther-mophilic organisms. Here, we report on the development of a machine learning model that can accurately predict OGT for bacteria, archaea and microbial eukaryotes directly from their proteome-wide 2-mer amino acid composition. The trained model is made freely available for re-use. In a subsequent step we OGT data in combination with amino acid composition of individual enzymes to develop a second machine learning model – for prediction of enzyme catalytic temperature optima (Topt). The resulting model generates enzymeToptestimates that are far superior to using OGT alone. Finally, we predictToptfor 6.5 million enzymes, covering 4,447 enzyme classes, and make the resulting dataset available for researchers. This work enables simple and rapid identification of enzymes that are potentially functional at extreme temperatures.

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

2018 ◽  
Author(s):  
Steen Lysgaard ◽  
Paul C. Jennings ◽  
Jens Strabo Hummelshøj ◽  
Thomas Bligaard ◽  
Tejs Vegge
Keyword(s):  
Machine Learning ◽  
Genetic Algorithm ◽  
Genetic Algorithms ◽  
Au Nanoparticles ◽  
Learning Model ◽  
Energy Calculations ◽  
Atomic Distribution ◽  
Machine Learning Model ◽  
Fold Reduction ◽  
Computational Materials

A machine learning model is used as a surrogate fitness evaluator in a genetic algorithm (GA) optimization of the atomic distribution of Pt-Au nanoparticles. The machine learning accelerated genetic algorithm (MLaGA) yields a 50-fold reduction of required energy calculations compared to a traditional GA.

AN EFFICIENT MACHINE LEARNING MODEL FOR PREDICTION OF ACUTE MYOCARDIAL INFARCTION

2020 ◽  
Vol 13 ◽  
Author(s):  
Dhilsath Fathima.M ◽  
S. Justin Samuel ◽  
R. Hari Haran
Keyword(s):  
Machine Learning ◽  
Myocardial Infarction ◽  
Acute Myocardial Infarction ◽  
Logistic Regression ◽  
Decision Tree ◽  
Learning Model ◽  
Training Dataset ◽  
Data Set ◽  
Machine Learning Model ◽  
Proposed Model

Aim: This proposed work is used to develop an improved and robust machine learning model for predicting Myocardial Infarction (MI) could have substantial clinical impact. Objectives: This paper explains how to build machine learning based computer-aided analysis system for an early and accurate prediction of Myocardial Infarction (MI) which utilizes framingham heart study dataset for validation and evaluation. This proposed computer-aided analysis model will support medical professionals to predict myocardial infarction proficiently. Methods: The proposed model utilize the mean imputation to remove the missing values from the data set, then applied principal component analysis to extract the optimal features from the data set to enhance the performance of the classifiers. After PCA, the reduced features are partitioned into training dataset and testing dataset where 70% of the training dataset are given as an input to the four well-liked classifiers as support vector machine, k-nearest neighbor, logistic regression and decision tree to train the classifiers and 30% of test dataset is used to evaluate an output of machine learning model using performance metrics as confusion matrix, classifier accuracy, precision, sensitivity, F1-score, AUC-ROC curve. Results: Output of the classifiers are evaluated using performance measures and we observed that logistic regression provides high accuracy than K-NN, SVM, decision tree classifiers and PCA performs sound as a good feature extraction method to enhance the performance of proposed model. From these analyses, we conclude that logistic regression having good mean accuracy level and standard deviation accuracy compared with the other three algorithms. AUC-ROC curve of the proposed classifiers is analyzed from the output figure.4, figure.5 that logistic regression exhibits good AUC-ROC score, i.e. around 70% compared to k-NN and decision tree algorithm. Conclusion: From the result analysis, we infer that this proposed machine learning model will act as an optimal decision making system to predict the acute myocardial infarction at an early stage than an existing machine learning based prediction models and it is capable to predict the presence of an acute myocardial Infarction with human using the heart disease risk factors, in order to decide when to start lifestyle modification and medical treatment to prevent the heart disease.

Smart-ML: A System for Machine Learning Model Exploration using Pipeline Graph

2020 ◽  
Author(s):  
Dhaval Patel ◽  
Shrey Shrivastava ◽  
Wesley Gifford ◽  
Stuart Siegel ◽  
Jayant Kalagnanam ◽  
...  
Keyword(s):  
Machine Learning ◽  
Learning Model ◽  
Machine Learning Model

Machine Learning Model for the Detection of Electric Energy Fraud using an Edge-Fog Computing Architecture

2020 ◽  
Author(s):  
Juan C. Olivares-Rojas ◽  
Enrique Reyes-Archundia ◽  
Noel E. Rodriiguez-Maya ◽  
Jose A. Gutierrez-Gnecchi ◽  
Ismael Molina-Moreno ◽  
...  
Keyword(s):  
Machine Learning ◽  
Fog Computing ◽  
Electric Energy ◽  
Learning Model ◽  
Computing Architecture ◽  
Machine Learning Model
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