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Anna Mozrzymas et al.
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Repeated double cross validation
Peter Filzmoser et al.
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Georgii G. Krivov et al.
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Olga Obrezanova et al.
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C Zhang et al.
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L Jiang et al.
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TW Siggers et al.
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H Neuvirth et al.
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C Park et al.
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M Almlöf et al.
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S Liu et al.
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R Chen et al.
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C Dominguez et al.
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HY Zhou et al.
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T Kortemme et al.
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SJ Cho et al.
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A Golbraikh et al.
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S Wold et al.
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S Kumar et al.
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JC Burnett et al.
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