scholarly journals Automation of (Macro)molecular Properties Using a Bootstrapping Swarm Artificial Neural Network Method: Databases for Machine Learning

2019 ◽  
Author(s):  
Blerta Rahmani ◽  
Hiqmet Kamberaj
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Artificial Neural Network ◽  
Quantum Mechanics ◽  
Molecular Properties ◽  
Training Data ◽  
Neural Network Method ◽  
Network Method ◽  
Artificial Neural Network Method ◽  
Artificial Neural

AbstractIn this study, we employed a novel method for prediction of (macro)molecular properties using a swarm artificial neural network method as a machine learning approach. In this method, a (macro)molecular structure is represented by a so-called description vector, which then is the input in a so-called bootstrapping swarm artificial neural network (BSANN) for training the neural network. In this study, we aim to develop an efficient approach for performing the training of an artificial neural network using either experimental or quantum mechanics data. In particular, we aim to create different user-friendly online accessible databases of well-selected experimental (or quantum mechanics) results that can be used as proof of the concepts. Furthermore, with the optimized artificial neural network using the training data served as input for BSANN, we can predict properties and their statistical errors of new molecules using the plugins provided from that web-service. There are four databases accessible using the web-based service. That includes a database of 642 small organic molecules with known experimental hydration free energies, the database of 1475 experimental pKa values of ionizable groups in 192 proteins, the database of 2693 mutants in 14 proteins with given values of experimental values of changes in the Gibbs free energy, and a database of 7101 quantum mechanics heat of formation calculations.All the data are prepared and optimized in advance using the AMBER force field in CHARMM macromolecular computer simulation program. The BSANN is code for performing the optimization and prediction written in Python computer programming language. The descriptor vectors of the small molecules are based on the Coulomb matrix and sum over bonds properties, and for the macromolecular systems, they take into account the chemical-physical fingerprints of the region in the vicinity of each amino acid.Graphical TOC Entry

scholarly journals Implementation of Backpropagation Artificial Network Methods for Early Children’s Intelligence Prediction

2021 ◽  
Vol 328 ◽  
pp. 04033
Author(s):  
I Budiman ◽  
A Mubarak ◽  
S Kapita ◽  
S Do. Abdullah ◽  
M Salmin
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Early Childhood ◽  
Training Data ◽  
Backpropagation Neural Network ◽  
Neural Network Method ◽  
Network Method ◽  
Artificial Neural Network Method ◽  
Artificial Neural ◽  
Backpropagation Artificial Neural Network

Intelligence is the ability to process certain types of information derived from human biological and psychological factors. This study aims to implement a Backpropagation artificial neural network for prediction of early childhood intelligence and how to calculate system accuracy on children's intelligence using the backpropagation artificial neural network method. The Backpropagation Neural Network method is one of the best methods in dealing with the problem of recognizing complex patterns. Backpropagation Neural Networks have advantages because the learning is done repeatedly so that it can create a system that is resistant to damage and consistently works well. The application of the Backpropagation Neural Network method is able to predict the intelligence of early childhood. The results of the calculation of the Backpropagation Artificial Neural Network method from 42 children's intelligence data being tested, with 27 training data and 15 test data, the results obtained 100% accuracy percentage results.

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