Fast computation of cross-validated properties in full linear leave-many-out procedures

被引：40

作者：

Besalú, E ^{[1
]}

机构：

[1] Univ Girona, Inst Computat Chem, Barcelona, Spain

[2] Univ Girona, Dept Chem, Barcelona, Spain

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2001年 / 29卷 / 03期

关键词：

leave-one-out; leave-many-out; leave-n-out theorem; cross-validation; multiple linear regression;

D O I：

10.1023/A:1010924406885

中图分类号：

O6 [化学];

学科分类号：

0703 [化学];

摘要：

A general theorem which allows the fast and direct computation of predicted properties in a full multiple linear leave-many-out procedure is demonstrated by induction. The result allows the description of a general algorithm which only requires a single multiple linear regression calculation. From the data generated by this fitting, in a full leave-n-out procedure involving a set of m objects, the resolution of ((m)(n)) linear systems of equations of dimension n x n suffices to obtain all the sets of cross-validated properties.

引用

页码：191 / 204

页数：14

共 57 条

[1]

Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists [J].