Machine learning–assisted molecular design and efficiency prediction for high-performance organic photovoltaic materials

Over 16% efficiency organic photovoltaic cells enabled by a chlorinated acceptor with increased open-circuit voltages

(2019) Yong Cui et al.   Nature Communications

How To Optimize Materials and Devices via Design of Experiments and Machine Learning: Demonstration Using Organic Photovoltaics

(2018) Bing Cao et al.   ACS Nano

Methods for interpreting and understanding deep neural networks

(2018) Grégoire Montavon et al.   DIGITAL SIGNAL PROCESSING

Machine learning-based screening of complex molecules for polymer solar cells

(2018) Peter Bjørn Jørgensen et al.   JOURNAL OF CHEMICAL PHYSICS

Computer-Aided Screening of Conjugated Polymers for Organic Solar Cell: Classification by Random Forest

(2018) Shinji Nagasawa et al.   Journal of Physical Chemistry Letters

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

(2018) Harikrishna Sahu et al.   Advanced Energy Materials

Organic and solution-processed tandem solar cells with 17.3% efficiency

(2018) Lingxian Meng et al.   SCIENCE

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Convolutional Neural Networks for Medical Image Analysis: Full Training or Fine Tuning?

(2016) Nima Tajbakhsh et al.   IEEE TRANSACTIONS ON MEDICAL IMAGING

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

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

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Deep learning

(2015) Yann LeCun et al.   NATURE

A molecular nematic liquid crystalline material for high-performance organic photovoltaics

(2015) Kuan Sun et al.   Nature Communications

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

(2015) Jie Dong et al.   Journal of Cheminformatics

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

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Extended-Connectivity Fingerprints

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

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY