ChemTS: an efficient python library for de novo molecular generation

Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization

(2017) Sabina Podlewska et al.   Journal of Chemical Information and Modeling

Bayesian molecular design with a chemical language model

(2017) Hisaki Ikebata et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

MDTS: automatic complex materials design using Monte Carlo tree search

(2017) Thaer M. Dieb et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

Luminescent cation sensors: from host–guest chemistry, supramolecular chemistry to reaction-based mechanisms

(2015) Margaret Ching-Lam Yeung et al.   CHEMICAL SOCIETY REVIEWS

Purely organic electroluminescent material realizing 100% conversion from electricity to light

(2015) Hironori Kaji et al.   Nature Communications

Review of recent progress in chemical stability of perovskite solar cells

(2015) Guangda Niu et al.   Journal of Materials Chemistry A

Hydrogen-Bond-Dynamics-Based Switching of Conductivity and Magnetism: A Phase Transition Caused by Deuterium and Electron Transfer in a Hydrogen-Bonded Purely Organic Conductor Crystal

(2014) Akira Ueda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

A Survey of Monte Carlo Tree Search Methods

(2012) Cameron B. Browne et al.   IEEE Transactions on Computational Intelligence and AI in Games

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

Organic ferroelectrics

(2008) Sachio Horiuchi et al.   NATURE MATERIALS