Convolutional Networks on Graphs for Learning Molecular Fingerprints. Duvenaud, D, Maclaurin D, Iparraguirre JA, Gomez-Bombarelli R, Hirzel T, Aspuru-Guzik A, Adams RP.  Advances in Neural Information Processing Systems 28. 2015.   { arXiv:1509.09292 [stat.ML] | PDF | Code | Google Scholar | BibTex }