Concepedia

Deep learning for chemical reaction prediction

David Fooshee, Aaron Mood, Eugene S. Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy O. Huynh, David L. Van Vranken, Pierre Baldi

Molecular Systems Design & Engineering · 2017 · 213 citations · 35 references

DOI

Concepts

Abstract

We describe a deep learning-based system for predicting chemical reactions and identifying experimentally-observed masses.

References

35

Long Short-Term Memory

Sepp Hochreiter, Jürgen Schmidhuber · Neural Computation · 1997 · 98.1K citations

, , +16

Scikit-learn: Machine Learning in Python

Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text

, , +10

Improving neural networks by preventing co-adaptation of feature detectors

Geoffrey E. Hinton, Nitish Srivastava, Alex Krizhevsky et al. · arXiv (Cornell University) · 2012 · 6.7K citations · Full text

, , +14

Framewise phoneme classification with bidirectional LSTM and other neural network architectures

Alex Graves, Jürgen Schmidhuber · Neural Networks · 2005 · 5.5K citations

, , +9

Estimating mutual information

Alexander Kraskov, Harald Stögbauer, Peter Grassberger · Physical Review E · 2004 · 4.1K citations · Full text

, , +16