A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility

DeepChemStable: Chemical Stability Prediction with an Attention-Based Graph Convolution Network

(2019) Xiuming Li et al.   Journal of Chemical Information and Modeling

Chemi-Net: A Molecular Graph Convolutional Network for Accurate Drug Property Prediction

(2019) Ke Liu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Molecule Property Prediction Based on Spatial Graph Embedding

(2019) Xiaofeng Wang et al.   Journal of Chemical Information and Modeling

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future

(2017) Pavel Polishchuk   Journal of Chemical Information and Modeling

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

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

Mining Discriminative Patterns from Graph Data with Multiple Labels and Its Application to Quantitative Structure–Activity Relationship (QSAR) Models

(2015) Zheng Shao et al.   Journal of Chemical Information and Modeling

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2013) Sereina Riniker et al.   Journal of Cheminformatics

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

The influence of lipophilicity in drug discovery and design

(2012) John A Arnott et al.   Expert Opinion on Drug Discovery

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Extended-Connectivity Fingerprints

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