Optimizing a GAM for Smoothness - r

Question

I am currently trying to generate a general additive model in R using a response variable and three predictor variables. One of the predictors is linear, and the dataset consists of 298 observations.
I have run the following code to generate a basic GAM:
GAM <- gam(response~ linearpredictor+ s(predictor2) + s(predictor3), data = data[2:5])
This produces a model with 18 degrees of freedom and seems to substantially overfit the data. I'm wondering how I might generate a GAM that maximizes smoothness and predictive error. I realize that each of these features is going to come at the expense of the other, but is there good a way to find the optimal model that doesn't overfit?
Additionally, I need to perform leave one out cross validation (LOOCV), and I am not sure how to make sure that gam() does this in the MGCV package. Any help on either of these problems uld be greatly appreciated. Thank you.
I've run this to generate a GAM, but it overfits the data.
GAM <- gam(response~ linearpredictor+ s(predictor2) + s(predictor3), data = data[2:5])
I have also generated 1,000,000 GAMs with varying combinations of smoothing parameters and ranged the maximum degrees of freedom allowed from 10 (as shown in the code below) to 19. The variable "combinations2" is a list of all 1,000,000 combinations of smoothers I selected. This code is designed to try and balance degrees of freedom and AIC score. It does function, but I'm not sure that I'm actually going to be able to find the optimal model from this. I also cannot tell how to make sure that it uses LOOCV.
BestGAM <- gam(response~ linearpredictor+ predictor2+ predictor3, data = data[2:5])
for(i in 1:100000){
PotentialGAM <- gam(response~ linearpredictor+ s(predictor2) + s(predictor3), data = data[2:5], sp=c(combinations2[i,]$Var1,combinations2[i,]$Var2))
if (AIC(PotentialGAM,BestGAM)$df[1] <= 10 & AIC(PotentialGAM,BestGAM)$AIC[1] < AIC(PotentialGAM,BestGAM)$AIC[2]){
BestGAM <<- PotentialGAM
listNumber <- i
}
}

Answer 1

You are fitting your GAM using generalised cross validation (GCV) smoothness selection. GCV is a way to get around the invariance problem of ordinary cross validation (OCV; what you also call LOOCV) when estimating GAMs. Note that GCV is the same as OCV on a rotated version of the fitting problem (rotating y - Xβ by Q, any orthogonal matrix), and while when fitting with GCV {mgcv} doesn't actually need to do the rotation and the expected GCV score isn't affected by the rotation, GCV is just OCV (wood 2017, p. 260)
It has been shown that GCV can undersmooth (resulting in more wiggly models) as the objective function (GCV profile) can become flat around the optimum. Instead it is preferred to estimate GAMs (with penalized smooths) using REML or ML smoothness selection; add method = "REML" (or "ML") to your gam() call.
If the REML or ML fit is as wiggly as the GCV one with your data, then I'd be likely to presume gam() is not overfitting, but that there is something about your response data that hasn't been explained here (are the data ordered in time, for example?)
As to your question
how I might generate a GAM that maximizes smoothness and [minimize?] predictive error,
you are already doing that using GCV smoothness selection and for a particular definition of "smoothness" (in this case it is squared second derivatives of the estimated smooths, integrated over the range of the covariates, and summed over smooths).
If you want GCV but smoother models, you can increase the gamma argument above 1; gamma 1.4 is often used for example, which means that each EDF costs 40% more in the GCV criterion.
FWIW, you can get the LOOCV (OCV) score for your model without actually fitting 288 GAMs through the use of the influence matrix A. Here's a reproducible example using my {gratia} package:
library("gratia")
library("mgcv")
df <- data_sim("eg1", seed = 1)
m <- gam(y ~ s(x0) + s(x1) + s(x2) + s(x3), data = df, method = "REML")
A <- influence(m)
r <- residuals(m, type = "response")
ocv_score <- mean(r^2 / (1 - A))