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Orbital-free Bond Breaking via Machine Learning


Jun 07, 2013
John C. Snyder, Matthias Rupp, Katja Hansen, Leo Blooston, Klaus-Robert Müller, Kieron Burke


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Finding Density Functionals with Machine Learning


Dec 22, 2011
John C. Snyder, Matthias Rupp, Katja Hansen, Klaus-Robert Müller, Kieron Burke

* 4 pages, 4 figures, 1 table. The Supplemental Material is included at the end of the manuscript (2 pages, 3 tables) 

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How to Explain Individual Classification Decisions


Dec 06, 2009
David Baehrens, Timon Schroeter, Stefan Harmeling, Motoaki Kawanabe, Katja Hansen, Klaus-Robert Mueller

* 31 pages, 14 figures 

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