Recursive Neural Networks for Undirected Graphs for Learning Molecular Endpoints

  • Ian Walsh
  • Alessandro Vullo
  • Gianluca Pollastri
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5780)

Abstract

Accurately predicting the endpoints of chemical compounds is an important step towards drug design and molecular screening in particular.

Here we develop a recursive architecture that is capable of mapping Undirected Graphs into individual labels, and apply it to the prediction of a number of different properties of small molecules. The results we obtain are generally state-of-the-art.

The final model is completely general and may be applied not only to prediction of molecular properties, but to a vast range of problems in which the input is a graph and the output is either a single property or (with small modifications) a set of properties of the nodes.

Keywords

Entropy Toxicity Boiling Chloromycetin Toxicology 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  • Ian Walsh
    • 1
  • Alessandro Vullo
    • 1
  • Gianluca Pollastri
    • 1
  1. 1.School of Computer Science and Informatics and Complex and Adaptive Systems LaboratoryUniversity College Dublin, BelfieldDublin 4Ireland

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