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purehui

金虫 (小有名气)

[交流] 【求助】这几个方程应该如何选择?

用遗传算法模拟得到几个方程,参数如下
方程1:LOF=0.645496, R2=0.752002, R2CV=0.603196, F=11.927, R2predict=0.7272
方程2:LOF=0.549616, R2=0.745638, R2CV =0.546587, F=12.5631, R2predict =0.7318
方程3:LOF=0.474071, R2=0.739872, R2CV =0.566661, F=13.3461, R2predict =0.7154
方程4:LOF=0.361464, R2=0.692643, R2CV =0.555439, F=14.4227, R2predict =0.7324
方程5:LOF=0.312682, R2=0.659825, R2CV =0.537061, F=16.0022, R2predict =0.7503
方程6:LOF=0.296742, R2=0.638658, R2CV =0.510204,F=16.9171, R2predict =0.8107
方程7:LOF=0.280374, R2=0.620155, R2CV =0.512123, F=18.5034, R2predict =0.793
方程1的R2与R2CV都是最高的,但是R2predict比较小
方程6的R2与R2CV几乎是最低的,而R2predict最高

请问各位大虾这几个方程哪个好一点?

[ Last edited by lei0736 on 2009-11-25 at 11:56 ]
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yalefield

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q68(金币+1,VIP+0):鼓励交流! 5-18 08:24
purehui(金币+20,VIP+0):多谢 5-21 18:56
附件这篇论文:
On Two Novel Parameters for Validation of Predictive QSAR
提出了两个(其实是几个)新的评价参数。

试验一下,看看能不能对这几个模型作出区分。
2楼2009-05-18 08:13:54
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