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#' Ensemble Partial Least Squares Regression
#'
#' Ensemble partial least squares regression.
#'
#' @param x Predictor matrix.
#' @param y Response vector.
#' @param maxcomp Maximum number of components included within each model.
#' If not specified, will use the maximum number possible (considering
#' cross-validation and special cases where n is smaller than p).
#' @param cvfolds Number of cross-validation folds used in each model
#' for automatic parameter selection, default is \code{5}.
#' @param reptimes Number of models to build with Monte-Carlo resampling
#' or bootstrapping.
#' @param method Resampling method. \code{"mc"} (Monte-Carlo resampling)
#' or \code{"boot"} (bootstrapping). Default is \code{"mc"}.
#' @param ratio Sampling ratio used when \code{method = "mc"}.
#' @param parallel Integer. Number of CPU cores to use.
#' Default is \code{1} (not parallelized).
#'
#' @return A list containing all partial least squares model objects.
#'
#' @author Nan Xiao <\url{https://nanx.me}>
#'
#' @seealso See \code{\link{enpls.fs}} for measuring feature importance
#' with ensemble partial least squares regressions.
#' See \code{\link{enpls.od}} for outlier detection with ensemble
#' partial least squares regressions.
#'
#' @export enpls.fit
#'
#' @importFrom doParallel registerDoParallel
#' @importFrom foreach foreach "%dopar%"
#'
#' @examples
#' data("alkanes")
#' x <- alkanes$x
#' y <- alkanes$y
#'
#' set.seed(42)
#' fit <- enpls.fit(x, y, reptimes = 50)
#' print(fit)
#' predict(fit, newx = x)
enpls.fit <- function(
x, y,
maxcomp = NULL,
cvfolds = 5L,
reptimes = 500L,
method = c("mc", "boot"),
ratio = 0.8,
parallel = 1L) {
if (missing(x) | missing(y)) stop("Please specify both x and y")
method <- match.arg(method)
x.row <- nrow(x)
samp.idx <- vector("list", reptimes)
if (method == "mc") {
for (i in 1L:reptimes) {
samp.idx[[i]] <- sample(1L:x.row, round(x.row * ratio))
}
}
if (method == "boot") {
for (i in 1L:reptimes) {
samp.idx[[i]] <- sample(1L:x.row, x.row, replace = TRUE)
}
}
if (parallel < 1.5) {
modellist <- vector("list", reptimes)
for (i in 1L:reptimes) {
xtmp <- x[samp.idx[[i]], ]
ytmp <- y[samp.idx[[i]]]
plsdf <- as.data.frame(cbind(xtmp, "y" = ytmp))
modellist[[i]] <- suppressWarnings(
enpls.fit.core(plsdf, maxcomp, cvfolds)
)
}
} else {
registerDoParallel(parallel)
modellist <- foreach(i = 1L:reptimes) %dopar% {
xtmp <- x[samp.idx[[i]], ]
ytmp <- y[samp.idx[[i]]]
plsdf <- as.data.frame(cbind(xtmp, "y" = ytmp))
enpls.fit.core(plsdf, maxcomp, cvfolds)
}
}
names(modellist) <- paste0("pls_model_", 1L:length(modellist))
class(modellist) <- "enpls.fit"
modellist
}
#' core function for enpls.fit
#'
#' select the best ncomp with cross-validation and
#' use it to fit the complete training set.
#' scale = TRUE
#'
#' @return the coefficients
#'
#' @keywords internal
enpls.fit.core <- function(plsdf, maxcomp, cvfolds) {
if (is.null(maxcomp)) {
plsr.cvfit <- plsr(
y ~ .,
data = plsdf,
scale = TRUE,
method = "simpls",
validation = "CV",
segments = cvfolds
)
} else {
plsr.cvfit <- plsr(
y ~ .,
data = plsdf,
ncomp = maxcomp,
scale = TRUE,
method = "simpls",
validation = "CV",
segments = cvfolds
)
}
# select best component number using adjusted CV
cv.bestcomp <- which.min(RMSEP(plsr.cvfit)[["val"]][2L, 1L, -1L])
# remove plsr.cvfit object
rm(plsr.cvfit)
plsr.fit <- plsr(
y ~ .,
data = plsdf,
ncomp = cv.bestcomp,
scale = TRUE,
method = "simpls",
validation = "none"
)
# minify plsr.fit object to reduce memory footprint
plsr.fit[["model"]] <- NULL
# save cv.bestcomp for predict.enpls
enpls.core.fit <- list("plsr.fit" = plsr.fit, "cv.bestcomp" = cv.bestcomp)
# remove plsr.fit object
rm(plsr.fit)
enpls.core.fit
}
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