Learning Invariant Representations of Molecules for Atomization Energy Prediction

Grégoire Montavon, Katja Hansen, Siamac Fazli, Matthias Rupp, Franziska Biegler, Andreas Ziehe, Alexandre Tkatchenko, Anatole von Lilienfeld, Klaus-Robert Müller. Learning Invariant Representations of Molecules for Atomization Energy Prediction. In Peter L. Bartlett, Fernando C. N. Pereira, Christopher J. C. Burges, Léon Bottou, Kilian Q. Weinberger, editors, Advances in Neural Information Processing Systems 25: 26th Annual Conference on Neural Information Processing Systems 2012. Proceedings of a meeting held December 3-6, 2012, Lake Tahoe, Nevada, United States. pages 449-457, 2012. [doi]

Abstract

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