315 citations · 721 across the 6 of their papers we have counts for
Showing 2017 · cs.LGShow all
3 papers · 2 filters
cs.LG2017★ 138 cited
Data Augmentation of Spectral Data for Convolutional Neural Network (CNN) Based Deep Chemometrics
Esben Jannik Bjerrum, Mads Glahder, Thomas Skov
Deep learning methods are used on spectroscopic data to predict drug content in tablets from near infrared (NIR) spectra. Using convolutional neural networks (CNNs), features are e…
cs.LG2017★ 47 cited
Molecular Generation with Recurrent Neural Networks (RNNs)
Esben Jannik Bjerrum, Richard Threlfall
The potential number of drug like small molecules is estimated to be between 10^23 and 10^60 while current databases of known compounds are orders of magnitude smaller with approxi…
cs.LG2017★ 315 cited
SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules
Esben Jannik Bjerrum
Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES strings, which is a r…