Data Mining Approaches to High-Throughput Crystal Structure and Compound Prediction

2013 ◽  
pp. 139-179 ◽  
Author(s):  
Geoffroy Hautier
Keyword(s):  
Crystal Structure ◽  
Data Mining ◽  
High Throughput

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

scholarly journals Screening for Cu–S based thermoelectric materials using crystal structure features

2017 ◽  
Vol 5 (10) ◽  
pp. 5013-5019 ◽  
Author(s):  
Rui-zhi Zhang ◽  
Kan Chen ◽  
Baoli Du ◽  
Michael J. Reece
Keyword(s):  
Crystal Structure ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
High Throughput Screening

Using high throughput screening, thirteen compounds were identified as promising thermoelectric materials and two of them were successfully fabricated.

Deriving Knowledge through Data Mining High-Throughput Screening Data

2004 ◽  
Vol 47 (25) ◽  
pp. 6373-6383 ◽  
Author(s):  
David J. Diller ◽  
Doug W. Hobbs
Keyword(s):  
Data Mining ◽  
High Throughput ◽  
High Throughput Screening

High-throughput and data mining with ab initio methods

2004 ◽  
Vol 16 (1) ◽  
pp. 296-301 ◽  
Author(s):  
Dane Morgan ◽  
Gerbrand Ceder ◽  
Stefano Curtarolo
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
High Throughput ◽  
Ab Initio Methods

scholarly journals High-throughput functional annotation and data mining with the Blast2GO suite

2008 ◽  
Vol 36 (10) ◽  
pp. 3420-3435 ◽  
Author(s):  
S. Gotz ◽  
J. M. Garcia-Gomez ◽  
J. Terol ◽  
T. D. Williams ◽  
S. H. Nagaraj ◽  
...  
Keyword(s):  
Data Mining ◽  
High Throughput ◽  
Functional Annotation

High-Throughput Sample Exchange System for Protein X-ray Crystal Structure Analysis Experiments

2019 ◽  
Vol 2019 (0) ◽  
pp. 2P2-C08
Author(s):  
Masahiko HIRAKI ◽  
Masahide HIKITA ◽  
Yusuke YAMADA ◽  
Naohiro MATSUGAKI ◽  
Toshiya SENDA
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
High Throughput ◽  
Crystal Structure Analysis ◽  
Exchange System ◽  
X Ray ◽  
Protein X
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