Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design

Accelerated Discovery of Large Electrostrains in BaTiO3 -Based Piezoelectrics Using Active Learning

(2018) Ruihao Yuan et al.   ADVANCED MATERIALS

Identifying interphase properties in polymer nanocomposites using adaptive optimization

(2018) Yixing Wang et al.   COMPOSITES SCIENCE AND TECHNOLOGY

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

(2018) Prasanna V. Balachandran et al.   Nature Communications

Multi-objective Optimization for Materials Discovery via Adaptive Design

(2018) Abhijith M. Gopakumar et al.   Scientific Reports

Multifunctional structural design of graphene thermoelectrics by Bayesian optimization

(2018) Masaki Yamawaki et al.   Science Advances

Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments

(2018) Fang Ren et al.   Science Advances

Efficient search of compositional space for hybrid organic–inorganic perovskites via Bayesian optimization

(2018) Henry C. Herbol et al.   npj Computational Materials

Discovering variable fractional orders of advection–dispersion equations from field data using multi-fidelity Bayesian optimization

(2017) Guofei Pang et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Learning from data to design functional materials without inversion symmetry

(2017) Prasanna V. Balachandran et al.   Nature Communications

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

(2017) M. L. Green et al.   Applied Physics Reviews

Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning

(2017) Prasanna V. Balachandran et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Selecting the selector: Comparison of update rules for discrete global optimization

(2017) James Theiler et al.   Statistical Analysis and Data Mining

Machine-learned and codified synthesis parameters of oxide materials

(2017) Edward Kim et al.   Scientific Data

Accelerated discovery of new magnets in the Heusler alloy family

(2017) Stefano Sanvito et al.   Science Advances

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

Multiobjective optimization of expensive-to-evaluate deterministic computer simulator models

(2016) Joshua Svenson et al.   COMPUTATIONAL STATISTICS & DATA ANALYSIS

Acceleration of stable interface structure searching using a kriging approach

(2016) Shin Kiyohara et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Materials science with large-scale data and informatics: Unlocking new opportunities

(2016) Joanne Hill et al.   MRS BULLETIN

Accelerated search for BaTiO3-based piezoelectrics with vertical morphotropic phase boundary using Bayesian learning

(2016) Dezhen Xue et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Data mining our way to the next generation of thermoelectrics

(2016) Taylor D. Sparks et al.   SCRIPTA MATERIALIA

Accelerated search for materials with targeted properties by adaptive design

(2016) Dezhen Xue et al.   Nature Communications

Optimisation of GaN LEDs and the reduction of efficiency droop using active machine learning

(2016) Bertrand Rouet-Leduc et al.   Scientific Reports

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

Adaptive Strategies for Materials Design using Uncertainties

(2016) Prasanna V. Balachandran et al.   Scientific Reports

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

(2016) Maarten de Jong et al.   Scientific Reports

Materials Data Science: Current Status and Future Outlook

(2015) Surya R. Kalidindi et al.   Annual Review of Materials Research

Materials Informatics: The Materials “Gene” and Big Data

(2015) Krishna Rajan   Annual Review of Materials Research

Efficient experimental design for uncertainty reduction in gene regulatory networks

(2015) Roozbeh Dehghannasiri et al.   BMC BIOINFORMATICS

Optimal Experimental Design for Gene Regulatory Networks in the Presence of Uncertainty

(2015) Roozbeh Dehghannasiri et al.   IEEE-ACM Transactions on Computational Biology and Bioinformatics

Derivative-free optimization for parameter estimation in computational nuclear physics

(2015) Stefan M Wild et al.   JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS

High-throughput determination of structural phase diagram and constituent phases using GRENDEL

(2015) A G Kusne et al.   NANOTECHNOLOGY

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

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Nested-Batch-Mode Learning and Stochastic Optimization with An Application to Sequential MultiStage Testing in Materials Science

(2015) Yingfei Wang et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

Accelerated discovery of cathode materials with prolonged cycle life for lithium-ion battery

(2014) Motoaki Nishijima et al.   Nature Communications

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

(2014) Aaron Gilad Kusne et al.   Scientific Reports

Quantifying the Objective Cost of Uncertainty in Complex Dynamical Systems

(2013) Byung-Jun Yoon et al.   IEEE TRANSACTIONS ON SIGNAL PROCESSING

Combinatorial synthesis of alloy libraries with a progressive composition gradient using laser engineered net shaping (LENS): Hydrogen storage alloys

(2013) M. Polanski et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Quantile-Based Optimization of Noisy Computer Experiments With Tunable Precision

(2013) Victor Picheny et al.   TECHNOMETRICS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Optimization of a Carbon Dioxide-Assisted Nanoparticle Deposition Process Using Sequential Experimental Design with Adaptive Design Space

(2012) Michael J. Casciato et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Simulation-based optimal Bayesian experimental design for nonlinear systems

(2012) Xun Huan et al.   JOURNAL OF COMPUTATIONAL PHYSICS

An active role for machine learning in drug development

(2011) Robert F Murphy   Nature Chemical Biology

The Correlated Knowledge Gradient for Simulation Optimization of Continuous Parameters using Gaussian Process Regression

(2011) Warren Scott et al.   SIAM JOURNAL ON OPTIMIZATION

Active learning for human protein-protein interaction prediction

(2010) Thahir P Mohamed et al.   BMC BIOINFORMATICS

Predicting and understanding the stability of G-quadruplexes

(2009) Oliver Stegle et al.   BIOINFORMATICS