Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules

Author:

Mater Adam C.1ORCID,Coote Michelle L.1ORCID

Affiliation:

1. Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 2601, Australia

Funder

Australian Research Council

Australian National University

Westpac Scholars Trust

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Reference62 articles.

1. Sundararajan, M.; Taly, A.; Yan, Q. Axiomatic Attribution for Deep Networks. 2017, arXiv:1703.01365. arXiv.org e-Print archive. http://arxiv.org/abs/1703.01365.

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3. AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

4. MacQueen, J. In Some Methods for Classification and Analysis of Multivariate Observations, Proceedings of the 5th Berkeley Symposium on Mathematical Statistics and Probability, 1967; pp 281–297.

5. Ester, M.; Kriegel, H.P.; Sander, J.; Xu, X. A Density-Based Algorithm for Discovering Clusters in Large Spatial Databases with Noise; ACM Press 1996; pp 226–231.

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