SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules

21 March 2017

Papers citing "SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules"

24 / 74 papers shown

Title
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 27 20 0 20 Jun 2019
Exploring Bias in GAN-based Data Augmentation for Small Samples Mengxiao Hu Jinlong Li 6 20 0 21 May 2019
Towards Explainable Anticancer Compound Sensitivity Prediction via Multimodal Attention-based Convolutional Encoders Matteo Manica Ali Oskooei Jannis Born Vigneshwar Subramanian J. Sáez-Rodríguez María Rodríguez Martínez 24 115 0 25 Apr 2019
Phenotypic Profiling of High Throughput Imaging Screens with Generic Deep Convolutional Features Philip T. G. Jackson Yinhai Wang Sinead Knight Hongming Chen T. Dorval Martin Brown C. Bendtsen B. Obara 8 9 0 15 Mar 2019
Deep learning for molecular design - a review of the state of the art Daniel C. Elton Zois Boukouvalas M. Fuge Peter W. Chung AI4CE 3DV 27 326 0 11 Mar 2019
Synergy Effect between Convolutional Neural Networks and the Multiplicity of SMILES for Improvement of Molecular Prediction Talia B. Kimber Sebastian Engelke Igor V. Tetko Eric Bruno Guillaume Godin 22 36 0 11 Dec 2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 197 633 0 29 Nov 2018
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images I. Cortés-Ciriano A. Bender MedIm 30 51 0 22 Nov 2018
PaccMann: Prediction of anticancer compound sensitivity with multi-modal attention-based neural networks Ali Oskooei Jannis Born Matteo Manica Vigneshwar Subramanian J. Sáez-Rodríguez María Rodríguez Martínez 11 27 0 16 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 30 719 0 06 Nov 2018
Multimodal Deep Neural Networks using Both Engineered and Learned Representations for Biodegradability Prediction Garrett B. Goh Khushmeen Sakloth Charles Siegel Abhinav Vishnu J. Pfaendtner HAI 28 11 0 13 Aug 2018
Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders E. Bjerrum Boris Sattarov BDL 22 147 0 25 Jun 2018
Accelerating Prototype-Based Drug Discovery using Conditional Diversity Networks Shahar Harel Kira Radinsky 14 21 0 08 Apr 2018
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 40 654 0 08 Mar 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 41 324 0 24 Feb 2018
DeepIEP: a Peptide Sequence Model of Isoelectric Point (IEP/pI) using Recurrent Neural Networks (RNNs) E. Bjerrum 10 1 0 27 Dec 2017
In silico generation of novel, drug-like chemical matter using the LSTM neural network P. Ertl Richard A. Lewis E. Martin V. Polyakov 19 59 0 20 Dec 2017
The Effectiveness of Data Augmentation in Image Classification using Deep Learning Luis Perez Jason Wang 12 2,757 0 13 Dec 2017
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 21 90 0 07 Dec 2017
SMILES2Vec: An Interpretable General-Purpose Deep Neural Network for Predicting Chemical Properties Garrett B. Goh Nathan Oken Hodas Charles Siegel Abhinav Vishnu 22 139 0 06 Dec 2017
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models P. Schwaller T. Gaudin D. Lanyi C. Bekas Teodoro Laino 42 276 0 13 Nov 2017
Data Augmentation of Spectral Data for Convolutional Neural Network (CNN) Based Deep Chemometrics E. Bjerrum Mads Glahder T. Skov 25 100 0 05 Oct 2017
Retrosynthetic reaction prediction using neural sequence-to-sequence models Bowen Liu Bharath Ramsundar Prasad Kawthekar Jade Shi Joseph Gomes Quang Luu Nguyen Stephen Ho Jack L. Sloane P. Wender Vijay S. Pande 25 411 0 06 Jun 2017
Molecular Generation with Recurrent Neural Networks (RNNs) E. Bjerrum Richard Threlfall 22 110 0 12 May 2017