skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Featureless adaptive optimization accelerates functional electronic materials design

 [1];  [2];  [2]; ORCiD logo [1]
  1. Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA
  2. Department of Mechanical Engineering, Northwestern University, Evanston, Illinois 60208, USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Applied Physics Reviews
Additional Journal Information:
Journal Name: Applied Physics Reviews Journal Volume: 7 Journal Issue: 4; Journal ID: ISSN 1931-9401
American Institute of Physics
Country of Publication:
United States

Citation Formats

Wang, Yiqun, Iyer, Akshay, Chen, Wei, and Rondinelli, James M. Featureless adaptive optimization accelerates functional electronic materials design. United States: N. p., 2020. Web.
Wang, Yiqun, Iyer, Akshay, Chen, Wei, & Rondinelli, James M. Featureless adaptive optimization accelerates functional electronic materials design. United States.
Wang, Yiqun, Iyer, Akshay, Chen, Wei, and Rondinelli, James M. Tue . "Featureless adaptive optimization accelerates functional electronic materials design". United States.
title = {Featureless adaptive optimization accelerates functional electronic materials design},
author = {Wang, Yiqun and Iyer, Akshay and Chen, Wei and Rondinelli, James M.},
abstractNote = {},
doi = {10.1063/5.0018811},
journal = {Applied Physics Reviews},
number = 4,
volume = 7,
place = {United States},
year = {2020},
month = {12}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science
journal, April 2016

  • Agrawal, Ankit; Choudhary, Alok
  • APL Materials, Vol. 4, Issue 5
  • DOI: 10.1063/1.4946894

Polar Dynamics at the Jahn-Teller Transition in Ferroelectric Ga V 4 S 8
journal, November 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Band gap and stability of solids
journal, September 1988

  • Burdett, Jeremy K.; Coddens, Barry A.; Kulkarni, Gururaj V.
  • Inorganic Chemistry, Vol. 27, Issue 18
  • DOI: 10.1021/ic00291a050

High-Dimensional Materials and Process Optimization Using Data-Driven Experimental Design with Well-Calibrated Uncertainty Estimates
journal, July 2017

  • Ling, Julia; Hutchinson, Maxwell; Antono, Erin
  • Integrating Materials and Manufacturing Innovation, Vol. 6, Issue 3
  • DOI: 10.1007/s40192-017-0098-z

Ultrafast Structure Switching through Nonlinear Phononics
journal, January 2017

Néel-type skyrmion lattice with confined orientation in the polar magnetic semiconductor GaV4S8
journal, September 2015

  • Kézsmárki, I.; Bordács, S.; Milde, P.
  • Nature Materials, Vol. 14, Issue 11
  • DOI: 10.1038/nmat4402

Projector augmented-wave method
journal, December 1994

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015

BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
journal, October 2018

  • Madsen, Georg K. H.; Carrete, Jesús; Verstraete, Matthieu J.
  • Computer Physics Communications, Vol. 231
  • DOI: 10.1016/j.cpc.2018.05.010

A steep-slope transistor based on abrupt electronic phase transition
journal, August 2015

  • Shukla, Nikhil; Thathachary, Arun V.; Agrawal, Ashish
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8812

Multi-objective Optimization for Materials Discovery via Adaptive Design
journal, February 2018

  • Gopakumar, Abhijith M.; Balachandran, Prasanna V.; Xue, Dezhen
  • Scientific Reports, Vol. 8, Issue 1
  • DOI: 10.1038/s41598-018-21936-3

Machine learning of phase transitions in the percolation and X Y models
journal, March 2019

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
journal, September 2012

  • Kirklin, Scott; Meredig, Bryce; Wolverton, Chris
  • Advanced Energy Materials, Vol. 3, Issue 2
  • DOI: 10.1002/aenm.201200593

A Latent Variable Approach to Gaussian Process Modeling with Qualitative and Quantitative Factors
journal, August 2019

Metal-insulator transitions
journal, October 1998

  • Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
  • Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
  • DOI: 10.1103/RevModPhys.70.1039

Electric-Pulse-driven Electronic Phase Separation, Insulator-Metal Transition, and Possible Superconductivity in a Mott Insulator
journal, July 2008

  • Vaju, Cristian; Cario, Laurent; Corraze, Benoit
  • Advanced Materials, Vol. 20, Issue 14
  • DOI: 10.1002/adma.200702967

Tuning of Metal−Metal Bonding and Magnetism via the Electron Count in Ga x V 4- y Cr y S 8
journal, August 2007

  • Bichler, Daniel; Johrendt, Dirk
  • Chemistry of Materials, Vol. 19, Issue 17
  • DOI: 10.1021/cm0708766

Spin-orbital entangled molecular jeff states in lacunar spinel compounds
journal, June 2014

  • Kim, Heung-Sik; Im, Jino; Han, Myung Joon
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4988

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
journal, October 2018

  • Bartel, Christopher J.; Millican, Samantha L.; Deml, Ann M.
  • Nature Communications, Vol. 9, Issue 1
  • DOI: 10.1038/s41467-018-06682-4

Inverse design in search of materials with target functionalities
journal, March 2018

Assessing exchange-correlation functional performance in the chalcogenide lacunar spinels Ga M 4 Q 8 ( M = Mo ,   V ,   Nb ,   Ta ; Q = S , Se )
journal, September 2019

Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design
journal, February 2019

  • Lookman, Turab; Balachandran, Prasanna V.; Xue, Dezhen
  • npj Computational Materials, Vol. 5, Issue 1
  • DOI: 10.1038/s41524-019-0153-8

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

First principles phonon calculations in materials science
journal, November 2015

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
journal, November 2015

Cation Substitution in Defect Thiospinels:  Structural and Magnetic Properties of GaV 4- x Mo x S 8 (0≤ x ≤4)
journal, October 2007

  • Powell, Anthony V.; McDowall, Andrew; Szkoda, Iwona
  • Chemistry of Materials, Vol. 19, Issue 20
  • DOI: 10.1021/cm071354t

Towards Oxide Electronics: a Roadmap
journal, July 2019

Electric-Field-Induced Resistive Switching in a Family of Mott Insulators: Towards a New Class of RRAM Memories
journal, October 2010

  • Cario, Laurent; Vaju, Cristian; Corraze, Benoit
  • Advanced Materials, Vol. 22, Issue 45
  • DOI: 10.1002/adma.201002521

Thermodynamic limit for synthesis of metastable inorganic materials
journal, April 2018

  • Aykol, Muratahan; Dwaraknath, Shyam S.; Sun, Wenhao
  • Science Advances, Vol. 4, Issue 4
  • DOI: 10.1126/sciadv.aaq0148

Recent advances and applications of machine learning in solid-state materials science
journal, August 2019

  • Schmidt, Jonathan; Marques, Mário R. G.; Botti, Silvana
  • npj Computational Materials, Vol. 5, Issue 1
  • DOI: 10.1038/s41524-019-0221-0

Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the New Lacunar Spinel GaTi 3 VS 8
journal, April 2010

  • Dorolti, Eugen; Cario, Laurent; Corraze, Benoît
  • Journal of the American Chemical Society, Vol. 132, Issue 16
  • DOI: 10.1021/ja908128b

First-Order Insulator-to-Metal Mott Transition in the Paramagnetic 3D System GaTa 4 Se 8
journal, August 2014

A Comparison of Three Methods for Selecting Values of Input Variables in the Analysis of Output from a Computer Code
journal, May 1979

  • McKay, M. D.; Beckman, R. J.; Conover, W. J.
  • Technometrics, Vol. 21, Issue 2
  • DOI: 10.2307/1268522

Mott Memory and Neuromorphic Devices
journal, August 2015

Itinerant electron magnetism in the Mo4 tetrahedral cluster compounds GaMo4S8, GaMo4Se8, and GaMo4Se4Te4
journal, September 1983

  • Rastogi, A. K.; Berton, A.; Chaussy, J.
  • Journal of Low Temperature Physics, Vol. 52, Issue 5-6
  • DOI: 10.1007/BF00682130

Covalent bonds against magnetism in transition metal compounds
journal, September 2016

  • Streltsov, Sergey V.; Khomskii, Daniel I.
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 38
  • DOI: 10.1073/pnas.1606367113

Oxide Electronics Utilizing Ultrafast Metal-Insulator Transitions
journal, August 2011

Inverse Design of Solid-State Materials via a Continuous Representation
journal, November 2019

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

Bayesian Optimization for Materials Design with Mixed Quantitative and Qualitative Variables
journal, March 2020

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
journal, April 2018

Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994

Machine learning for molecular and materials science
journal, July 2018

Electric field induced avalanche breakdown and non-volatile resistive switching in the Mott Insulators AM4Q8
journal, July 2013

Electronic and Structural Instabilities in GaV 4 S 8 and GaMo 4 S 8
journal, October 2000

  • Pocha, Regina; Johrendt, Dirk; Pöttgen, Rainer
  • Chemistry of Materials, Vol. 12, Issue 10
  • DOI: 10.1021/cm001099b