Benchmark study on deep neural network potentials for small organic molecules

2021 ◽  
Author(s):  
Rohit Modee ◽  
Siddhartha Laghuvarapu ◽  
U. Deva Priyakumar
Keyword(s):  
Neural Network ◽  
Deep Neural Network ◽  
Organic Molecules ◽  
Small Organic Molecules ◽  
Benchmark Study

scholarly journals A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules

2019 ◽  
Vol 10 (36) ◽  
pp. 8374-8383 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Aditya Sonpal ◽  
Mojtaba Haghighatlari ◽  
Andrew J. Schultz ◽  
Johannes Hachmann
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Refractive Index ◽  
High Throughput ◽  
Neural Network Model ◽  
High Throughput Screening ◽  
Deep Neural Network ◽  
Organic Molecules ◽  
High Refractive Index ◽  
Computational Pipeline

Computational pipeline for the accelerated discovery of organic materials with high refractive index via high-throughput screening and machine learning.

scholarly journals ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

2017 ◽  
Vol 8 (4) ◽  
pp. 3192-3203 ◽  
Author(s):  
J. S. Smith ◽  
O. Isayev ◽  
A. E. Roitberg
Keyword(s):  
Neural Network ◽  
Force Field ◽  
Deep Neural Network ◽  
Organic Molecules ◽  
Computational Cost ◽  
Quantum Mechanical ◽  
Data Set

We demonstrate how a deep neural network (NN) trained on a data set of quantum mechanical (QM) DFT calculated energies can learn an accurate and transferable atomistic potential for organic molecules containing H, C, N, and O atoms.

Study on Human Detection System Using Deep Neural Network and Alternative Learning for Autonomous Flying Drones

2019 ◽  
Vol 139 (2) ◽  
pp. 149-157
Author(s):  
Itaru Nagayama ◽  
Wakaki Uehara ◽  
Takaya Miyazato
Keyword(s):  
Neural Network ◽  
Deep Neural Network ◽  
Detection System ◽  
Human Detection ◽  
Alternative Learning

Deep Neural Network Classification of I-123 Ioflupane SPECT

2020 ◽  
Author(s):  
David T. Wang ◽  
Brady Williamson ◽  
Thomas Eluvathingal ◽  
Bruce Mahoney ◽  
Jennifer Scheler
Keyword(s):  
Neural Network ◽  
Deep Neural Network ◽  
Neural Network Classification

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

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