Machine-learning-assisted materials discovery using failed experiments

Materials Data Science: Current Status and Future Outlook

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

Crystal Structure and Prediction

(2015) Tejender S. Thakur et al.   Annual Review of Physical Chemistry

Role of N-Donor Sterics on the Coordination Environment and Dimensionality of Uranyl Thiophenedicarboxylate Coordination Polymers

(2015) Sonia G. Thangavelu et al.   CRYSTAL GROWTH & DESIGN

Will it crystallise? Predicting crystallinity of molecular materials

(2015) Jerome G. P. Wicker et al.   CRYSTENGCOMM

Metal-halide perovskites for photovoltaic and light-emitting devices

(2015) Samuel D. Stranks et al.   Nature Nanotechnology

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

(2014) Yi Li et al.   CHEMICAL REVIEWS

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

High-throughput experimental tools for the materials genome initiative

(2014) Ji-Cheng Zhao   CHINESE SCIENCE BULLETIN

Formation Principles for Vanadium Selenites: The Role of pH on Product Composition

(2014) Jacob H. Olshansky et al.   INORGANIC CHEMISTRY

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture

(2014) Michael Fernandez et al.   Journal of Physical Chemistry Letters

Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations

(2013) Michael W. Gaultois et al.   CHEMISTRY OF MATERIALS

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

(2013) Johannes Hachmann et al.   Energy & Environmental Science

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

(2013) Richard L. Martin et al.   Journal of Physical Chemistry C

Open-source platform to benchmark fingerprints for ligand-based virtual screening

(2013) Sereina Riniker et al.   Journal of Cheminformatics

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Identifying Zeolite Frameworks with a Machine Learning Approach

(2009) Shujiang Yang et al.   Journal of Physical Chemistry C