NOMAD: The FAIR concept for big data-driven materials science

Quantum Machine Learning in Chemical Compound Space

(2018) O. Anatole von Lilienfeld   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insightful classification of crystal structures using deep learning

(2018) Angelo Ziletti et al.   Nature Communications

Learning physical descriptors for materials science by compressed sensing

(2017) Luca M Ghiringhelli et al.   NEW JOURNAL OF PHYSICS

Uncovering structure-property relationships of materials by subgroup discovery

(2017) Bryan R Goldsmith et al.   NEW JOURNAL OF PHYSICS

Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics

(2017) Qian Yang et al.   Chemical Science

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

(2017) Luca M. Ghiringhelli et al.   npj Computational Materials

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Origins of hole traps in hydrogenated nanocrystalline and amorphous silicon revealed through machine learning

(2014) Tim Mueller et al.   PHYSICAL REVIEW B

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

(2013) James E. Saal et al.   JOM

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters