DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Machine learning of optical properties of materials – predicting spectra from images and images from spectra

Journal Article · · Chemical Science
DOI: https://doi.org/10.1039/C8SC03077D · OSTI ID:1480874

Assembling the world's largest materials image and spectroscopy dataset enables training of machine learning models that learn hidden relationships in materials data, providing a key example of the data requirements to capitalize on recent advancements in computer science.

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0004993
OSTI ID:
1480874
Journal Information:
Chemical Science, Journal Name: Chemical Science Journal Issue: 1 Vol. 10; ISSN 2041-6520; ISSN CSHCBM
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United Kingdom
Language:
English

References (30)

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery journal September 2015
Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates journal August 2017
Automatic discovery and optimization of chemical processes journal August 2015
High-throughput electronic band structure calculations: Challenges and tools journal August 2010
Atomistic calculations and materials informatics: A review journal June 2017
Automated algorithms for band gap analysis from optical absorption spectra journal December 2017
An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations journal August 2017
Low Data Drug Discovery with One-Shot Learning journal April 2017
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules journal January 2018
High Throughput Light Absorber Discovery, Part 1: An Algorithm for Automated Tauc Analysis journal October 2016
Expediting Combinatorial Data Set Analysis by Combining Human and Algorithmic Analysis journal December 2016
Combinatorial Approach to Identification of Catalysts for the Photoelectrolysis of Water journal August 2005
Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints journal January 2015
Colorimetric Screening for High-Throughput Discovery of Light Absorbers journal January 2015
To address surface reaction network complexity using scaling relations machine learning and DFT calculations journal March 2017
An autonomous organic reaction search engine for chemical reactivity journal June 2017
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach journal August 2016
In situ click chemistry generation of cyclooxygenase-2 inhibitors journal February 2017
Machine learning in materials informatics: recent applications and prospects journal December 2017
Combinatorial approaches for the identification and optimization of oxide semiconductors for efficient solar photoelectrolysis journal January 2009
Sunlight absorption in water – efficiency and design implications for photoelectrochemical devices journal January 2014
Preventing the coffee-ring effect and aggregate sedimentation by in situ gelation of monodisperse materials journal January 2018
High-throughput on-the-fly scanning ultraviolet-visible dual-sphere spectrometer journal January 2015
Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies journal March 2017
How to represent crystal structures for machine learning: Towards fast prediction of electronic properties journal May 2014
Crosstalk and microlens study in a color CMOS image sensor journal January 2003
Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments journal April 2018
Inverse molecular design using machine learning: Generative models for matter engineering journal July 2018
Materials Informatics: The Materials “Gene” and Big Data journal July 2015
High Throughput Experimental Materials Database
  • Zakutayev, Andriy; Perkins, John; Schwarting, Marcus
  • National Renewable Energy Laboratory - Data (NREL-DATA), Golden, CO (United States); National Renewable Energy Laboratory https://doi.org/10.7799/1407128
dataset January 2017