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27
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
Por Smith, J. S., Isayev, O., Roitberg, A. E.
Publicado no Chem Sci (2017)
“... introduce ANAKIN-ME (Accurate NeurAl networK engINe for Molecular Energies) or ANI for short. ANI is a new...”
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30
The Landlab v1.0 OverlandFlow component: a Python tool for computing shallow-water flow across watersheds
“... traditional LEMs, creating a new type of framework not commonly used in the geomorphology or hydrology...”
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31
Correcting Classifiers for Sample Selection Bias in Two-Phase Case-Control Studies
“... are artificially enriched. This design can increase precision in association tests but distorts predictions when...”
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33
BetaSearch: a new method for querying β-residue motifs
“... to be queried in a three-dimensional context but at significant computational costs. FINDINGS: We developed a...”
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39
Assessment of global phase uncertainty in case-control studies
“... predictability from genotype data. It is computed for each individual haplotype, and for a measure of global...”
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