Attention-wise masked graph contrastive learning for predicting molecular property

An effective self-supervised framework for learning expressive molecular global representations to drug discovery

(2021) Pengyong Li et al.   BRIEFINGS IN BIOINFORMATICS

MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction

(2021) Xiao-Chen Zhang et al.   BRIEFINGS IN BIOINFORMATICS

MolGPT: Molecular Generation Using a Transformer-Decoder Model

(2021) Viraj Bagal et al.   Journal of Chemical Information and Modeling

Orbital graph convolutional neural network for material property prediction

(2020) Mohammadreza Karamad et al.   Physical Review Materials

Coarse-graining auto-encoders for molecular dynamics

(2019) Wujie Wang et al.   npj Computational Materials

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics

(2018) Volker L. Deringer et al.   Journal of Physical Chemistry Letters

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

Low Data Drug Discovery with One-Shot Learning

(2017) Han Altae-Tran et al.   ACS Central Science

Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches

(2016) Govindan Subramanian et al.   Journal of Chemical Information and Modeling

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Combinatorial drug screening identifies compensatory pathway interactions and adaptive resistance mechanisms

(2015) Mark J Axelrod et al.   Oncotarget

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling

(2012) Ines Filipa Martins et al.   Journal of Chemical Information and Modeling

Characteristics of known drug space. Natural products, their derivatives and synthetic drugs

(2010) Richard Bade et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Domain Adaptation via Transfer Component Analysis

(2010) Sinno Jialin Pan et al.   IEEE TRANSACTIONS ON NEURAL NETWORKS

Extended-Connectivity Fingerprints

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

Recent advances in computer-aided drug design

(2009) C. M. Song et al.   BRIEFINGS IN BIOINFORMATICS