Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm

Molecular generative model based on conditional variational autoencoder for de novo molecular design

(2018) Jaechang Lim et al.   Journal of Cheminformatics

Designing High-Refractive Index Polymers Using Materials Informatics

(2018) Vishwesh Venkatraman et al.   Polymers

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Accelerating the discovery of materials for clean energy in the era of smart automation

(2018) Daniel P. Tabor et al.   Nature Reviews Materials

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Population-based De Novo Molecule Generation, Using Grammatical Evolution

(2018) Naruki Yoshikawa et al.   CHEMISTRY LETTERS

Bayesian molecular design with a chemical language model

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

Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond

(2017) Arun Mannodi-Kanakkithodi et al.   Materials Today

druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico

(2017) Artur Kadurin et al.   MOLECULAR PHARMACEUTICS

Mastering the game of Go without human knowledge

(2017) David Silver et al.   NATURE

Superhuman AI for heads-up no-limit poker: Libratus beats top professionals

(2017) Noam Brown et al.   SCIENCE

ChemTS: an efficient python library for de novo molecular generation

(2017) Xiufeng Yang et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Polymer Informatics: Opportunities and Challenges

(2017) Debra J. Audus et al.   ACS Macro Letters

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

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

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models

(2017) Bowen Liu et al.   ACS Central Science

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

Homeotropically-aligned main-chain and side-on liquid crystalline elastomer films with high anisotropic thermal conductivities

(2016) Meng Wang et al.   CHEMICAL COMMUNICATIONS

Synthesis and characterization of polyhydrazides and poly(1,3,4-oxadiazole)s containing multiple arylene ether linkages and pendent pentadecyl chains

(2016) Bhausaheb V Tawade et al.   HIGH PERFORMANCE POLYMERS

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Thermal diffusivity of side-chain-polymer smectic liquid crystals

(2016) Atsuki Sugimoto et al.   POLYMER

Thermally Functional Liquid Crystal Networks by Magnetic Field Driven Molecular Orientation

(2016) Jungwoo Shin et al.   ACS Macro Letters

A polymer dataset for accelerated property prediction and design

(2016) Tran Doan Huan et al.   Scientific Data

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

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

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

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

(2015) Scott Kirklin et al.   npj Computational Materials

Inorganic Materials Database for Exploring the Nature of Material

(2013) Yibin Xu et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

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

(2013) Anubhav Jain et al.   APL Materials

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Polyethylene nanofibres with very high thermal conductivities

(2010) Sheng Shen et al.   Nature Nanotechnology

Thermal diffusivity of aromatic polyimide thin films by temperature wave analysis

(2009) Junko Morikawa et al.   JOURNAL OF APPLIED PHYSICS

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Peter Ertl et al.   Journal of Cheminformatics

Calorimetric measurements of undercooling in single micron sized SnAgCu particles in a wide range of cooling rates

(2008) Y.L. Gao et al.   THERMOCHIMICA ACTA