R 和 NLS : singular gradient matrix at initial parameter

标签 r nls

我正在尝试使用 nls 来估计非线性模型的参数。

我首先使用 nls2 通过随机搜索找到好的初始参数,然后我使用 nls 通过高斯-牛顿方法改进估计。

问题是我总是得到“初始参数估计的奇异梯度矩阵”错误。

我不确定我是否理解,因为输入矩阵似乎不是奇异梯度矩阵。

此外,即使我正在寻找的拟合对于这些数据来说并不完美,nls 也应该找到一种方法来改进 参数估计。不是吗?

问题:有没有办法改进参数估计?

我试过 NLS.lm 但我遇到了同样的问题。

这是一个可重现的例子:

数据:

structure(list(x1 = c(0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 
0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 
0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 
0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 
0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 0L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 
1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 
1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 
1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 
1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 2L, 2L, 2L, 2L, 
2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 
2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 
2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 
2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 3L, 3L, 
3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 
3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 
3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 
3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 4L, 
4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 
4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 
4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 
4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 5L, 
5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 
5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 
5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 
5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 6L, 6L, 
6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 
6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 
6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 
6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 6L, 7L, 7L, 7L, 7L, 
7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 
7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 
7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L, 7L), x2 = c(1L, 2L, 3L, 4L, 
5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 15L, 16L, 17L, 18L, 
19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 28L, 29L, 30L, 31L, 
32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 41L, 42L, 43L, 44L, 
45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 54L, 55L, 56L, 57L, 
58L, 59L, 60L, 61L, 62L, 63L, 64L, 65L, 66L, 67L, 0L, 1L, 2L, 
3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 15L, 16L, 
17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 28L, 29L, 
30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 41L, 42L, 
43L, 44L, 45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 54L, 55L, 
56L, 57L, 58L, 59L, 60L, 61L, 62L, 63L, 64L, 65L, 66L, 0L, 1L, 
2L, 3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 15L, 
16L, 17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 28L, 
29L, 30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 41L, 
42L, 43L, 44L, 45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 54L, 
55L, 56L, 57L, 58L, 59L, 60L, 61L, 62L, 63L, 64L, 65L, 0L, 1L, 
2L, 3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 15L, 
16L, 17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 28L, 
29L, 30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 41L, 
42L, 43L, 44L, 45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 54L, 
55L, 56L, 57L, 58L, 59L, 60L, 61L, 62L, 63L, 64L, 0L, 1L, 2L, 
3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 15L, 16L, 
17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 28L, 29L, 
30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 41L, 42L, 
43L, 44L, 45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 54L, 55L, 
56L, 57L, 58L, 59L, 60L, 61L, 62L, 63L, 0L, 1L, 2L, 3L, 4L, 5L, 
6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 15L, 16L, 17L, 18L, 
19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 28L, 29L, 30L, 31L, 
32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 41L, 42L, 43L, 44L, 
45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 54L, 55L, 56L, 57L, 
58L, 59L, 60L, 61L, 62L, 0L, 1L, 2L, 3L, 4L, 5L, 6L, 7L, 8L, 
9L, 10L, 11L, 12L, 13L, 14L, 15L, 16L, 17L, 18L, 19L, 20L, 21L, 
22L, 23L, 24L, 25L, 26L, 27L, 28L, 29L, 30L, 31L, 32L, 33L, 34L, 
35L, 36L, 37L, 38L, 39L, 40L, 41L, 42L, 43L, 44L, 45L, 46L, 47L, 
48L, 49L, 50L, 51L, 52L, 53L, 54L, 55L, 56L, 57L, 58L, 59L, 60L, 
61L, 0L, 1L, 2L, 3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 
14L, 15L, 16L, 17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 
27L, 28L, 29L, 30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 
40L, 41L, 42L, 43L, 44L, 45L), y = c(0.0689464583349188, 0.0358227182166929, 
0.0187034836294036, 0.0227081421239796, 0.0146603483536504, 0.00562771204350896, 
0.00411351161052011, 0.00356917888321555, 0.0028017552960605, 
0.0024750328652541, 0.00243175013170564, 0.00242654283706898, 
0.00235224917236107, 0.00176144220485858, 0.00138071934398105, 
0.000696375069179013, 0.00106282865382483, 0.00114735219137874, 
0.00277256441625284, 0.00214359572321392, 0.00144935953386591, 
0.00249732559162499, 0.00225859018399108, 0.00201642941663214, 
0.00232438586834105, 0.0016083751355862, 0.00143118376291818, 
0.00158323933266031, 0.00157585431454131, 0.00169206800399143, 
0.00158514119474578, 0.00134506293557103, 0.00119442163345335, 
0.00101284069499962, 0.0012621113004254, 0.00128964367655383, 
0.00102819258807122, 0.00125345601171754, 0.00116155619985178, 
0.00142466624262548, 0.00141075318725309, 0.00106556656123991, 
0.0010976347045814, 0.0012442089226047, 0.0010627617251863, 0.00125322168410487, 
0.00112108560656369, 0.0012459199320756, 0.00135773322693401, 
0.0013997982284804, 0.00155012485145915, 0.00151108062240688, 
0.00149570655260348, 0.00152598641103596, 0.00108261570337346, 
0.000992225418429453, 0.000769588971038765, 0.000700496873143604, 
0.000688378351958078, 0.000595007407260441, 0.000557615594951187, 
0.00040476923690092, 0.000492276455560289, 0.000447248723966691, 
0.000388694992851599, 0.000346087542525691, 0.000189803623801549, 
0.0709302325562937, 0.0424623423412875, 0.019085896698975, 0.0190650552541205, 
0.014276898897581, 0.00593407290200902, 0.00445528598343583, 
0.00371231334350143, 0.00253909496678967, 0.00263487912423124, 
0.00248012072619926, 0.00263786771266913, 0.00219351150766708, 
0.00179271674850348, 0.00139646119589996, 0.000911560061336614, 
0.000989537441246412, 0.001046390000492, 0.00223993432619926, 
0.00164189356162362, 0.00106041866437064, 0.00194151698794588, 
0.0014213192200082, 0.00165239495268553, 0.00196583929282493, 
0.00120501090643706, 0.001141403899631, 0.00122398595424354, 
0.00124538223829438, 0.00123370121853218, 0.00136883147552275, 
0.00110907318146781, 0.000965843164247642, 0.000859986264862649, 
0.00104695561918819, 0.00103985460139401, 0.000455832014104141, 
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0.00101396309667897, 0.000781894087412874, 0.000909712365723658, 
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0.000789546295038951, 0.000773432990897909, 0.00125614787798278, 
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0.000475289330709307, 0.00041141913800738, 0.000328157997211972, 
0.00031336264403444, 0.000328784093808938, 0.000237448446412464, 
0.0520691145678866, 0.0281929482152033, 0.0219024230330532, 0.0141074098760277, 
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0.00234406584844369, 0.00257369504707459, 0.00234047371531346, 
0.00227286083862502, 0.00248544382019894, 0.00180810413760828, 
0.00138986347039715, 0.000911936124008956, 0.000932783218782117, 
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0.000996683818914256, 0.0010781399542101, 0.00122575793431581, 
0.00115671467616723, 0.001069532453476, 0.0010106869893371, 0.000978618104445015, 
0.000894478048836441, 0.000842874700392747, 0.000819009288742475, 
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0.000855476747683942, 0.000988548021123443, 0.00104800683206201, 
0.000997051779707941, 0.000796235203259423, 0.000910577791459715, 
0.000869997383535945, 0.000557402535474327, 0.000757813148434336, 
0.000480807445269952, 0.000553425518375578, 0.000633029237291637, 
0.00050222863978579, 0.000390945889771328, 0.000430333228928208, 
0.000425167676834459, 0.000239604519722651, 0.000357021364759551, 
0.000292330910803864, 0.000288851701197491, 0.0198837196044917, 
0.0142208140311702, 0.00733039271103269, 0.00609158853724431, 
0.00487605866828399, 0.00382636157210858, 0.00411545257392807, 
0.00235906433257981, 0.00228491326937568, 0.00109255715480326, 
0.00158036861847788, 0.00122011020381908, 0.00223761733564904, 
0.00173284341769128, 0.00117538923471357, 0.00219622963095698, 
0.00214263916211795, 0.0013198229549172, 0.00172951959530242, 
0.00128074705482347, 0.00124062569884766, 0.00144218669111025, 
0.00148407512819099, 0.00100716026446858, 0.0010842890711437, 
0.000800686408079248, 0.000890454658065465, 0.000887152794471706, 
0.00105780722647994, 0.000874948318354744, 0.000569126715186268, 
0.000924642167943982, 0.000857013884141074, 0.000823122890591976, 
0.00073038777177409, 0.000522615873628494, 0.00070936497950782, 
0.000823074755104667, 0.000720588701733105, 0.000722724038337836, 
0.00063458965098969, 0.000620049346639466, 0.000842327487089008, 
0.000617708212493797, 0.000783953750160813, 0.00112567150392384
)), .Names = c("x1", "x2", "y"), class = c("tbl_df", "data.frame"
), row.names = c(NA, -500L))

初始参数:initial_par

structure(list(A1 = 0.0529486559121727, alpha1 = 0.00888818269595504, 
    B1 = 0.250994319084551, beta1 = 0.471984946168959, A2 = 0.281956987357551, 
    alpha2 = 0.325086771510541, B2 = 0.0562204262765557, beta2 = 0.725645614322275), class = "data.frame", row.names = c(NA, 
-1L), .Names = c("A1", "alpha1", "B1", "beta1", "A2", "alpha2", 
"B2", "beta2"))

公式:

formula = y ~    
  (A1*exp(-alpha1*x1) + B1*exp(-beta1*x1)) *  
  (A2*exp(-alpha2*x2) + B2*exp(-beta2*x2)) 

Nls 和错误信息

final = nls(formula,
             data=df, 
             start = as.list(as.vector(initial_par)))


Error in nlsModel(formula, mf, start, wts) : 
  singular gradient matrix at initial parameter estimates

最佳答案

问题是您的模型和参数之间没有一对一的关系。要看到这个写 A1 = exp(a1+d), A2 = exp(a2-d), B1 = exp(b1+d), B2 = exp(b2-d) 在这种情况下我们有:

y ~ exp(-alpha1 * x1 + a1 + d) * exp(-alpha2 * x2 + a2 - d) +
    exp(-alpha1 * x1 + a1 + d) * exp(-beta2 * x2 + b2 - d) +
    exp(-beta1 * x1 + b1 + d) * exp(-alpha2 * x2 + a2 - d) +
    exp(-beta1 * x1 + b1 + d) * exp(-beta2 * x2 + b2 - d)

但是 d 在 4 个项中的每一个中都取消了,因此从 RHS 中完全取消了。也就是说,RHS 对于任何 d 值都是相同的,因此模型被过度参数化,因此会给出奇异梯度。

修复A1、A2、B1、B2中的一个,然后你应该能够得到一个解决方案:

A1 <- 1
nls(formula, df, start = initial_par[-1])

给予:

Nonlinear regression model
  model: y ~ (A1 * exp(-alpha1 * x1) + B1 * exp(-beta1 * x1)) * (A2 *     exp(-alpha2 * x2) + B2 * exp(-beta2 * x2))
   data: df
 alpha1      B1   beta1      A2  alpha2      B2   beta2 
0.11902 1.21030 0.79076 0.04604 0.51697 0.00183 0.02317 
 residual sum-of-squares: 0.000685

Number of iterations to convergence: 11 
Achieved convergence tolerance: 6.686e-06

关于R 和 NLS : singular gradient matrix at initial parameter,我们在Stack Overflow上找到一个类似的问题: https://stackoverflow.com/questions/34201377/

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