gesearch: Evolutionary sample search for context-specific calibrations

In resemble: Similarity Retrieval and Local Learning for Spectral Chemometrics

Evolutionary sample search for context-specific calibrations

Description

Implements an evolutionary search algorithm that selects a subset from large reference datasets (e.g., spectral libraries) to build context-specific calibrations. The algorithm iteratively removes weak or non-informative samples based on prediction error, spectral reconstruction error, or dissimilarity criteria. This implementation is based on the methods proposed in Ramirez-Lopez et al. (2026a).

Usage

## Default S3 method:
gesearch(Xr, Yr, Xu, Yu = NULL, Yu_lims = NULL,
         k, b, retain = 0.95, target_size = k,
         fit_method = fit_pls(ncomp = 10),
         optimization = "reconstruction",
         group = NULL, control = gesearch_control(),
         intermediate_models = FALSE,
         verbose = TRUE, seed = NULL, pchunks = 1L, ...)

## S3 method for class 'formula'
gesearch(formula, train, test, k, b, target_size, fit_method,
         ..., na_action = na.pass)

## S3 method for class 'gesearch'
predict(object, newdata, type = "response",
         what = c("final", "all_generations"), ...)

## S3 method for class 'gesearch'
plot(x, which = c("weakness", "removed"), ...)

Arguments

Xr	A numeric matrix of predictor variables for the reference data (observations in rows, variables in columns).
Yr	A numeric vector or single-column matrix of response values corresponding to Xr. Only one response variable is supported.
Xu	A numeric matrix of predictor variables for target observations (same structure as Xr).
Yu	An optional numeric vector or single-column matrix of response values for Xu. Required when optimization includes "response". Default is NULL.
Yu_lims	A numeric vector of length 2 specifying expected response limits for the target population. Used with optimization = "range".
k	An integer specifying the number of samples in each resampling subset (gene size).
b	An integer specifying the target average number of times each training sample is evaluated per iteration. Higher values (e.g., >40) produce more stable results but increase computation time.
retain	A numeric value in (0, 1] specifying the proportion of samples retained per iteration. Default is 0.95. Values >0.9 are recommended for stability. See gesearch_control for retention strategy.
target_size	An integer specifying the target number of selected samples (gene pool size). Must be >= k. Default is k.
fit_method	A fit method object created with fit_pls. Specifies the regression model and scaling used during the search. Currently only fit_pls() is supported.
optimization	A character vector specifying optimization criteria: "reconstruction": (default) Retains samples based on spectral reconstruction error of Xu in PLS space. "response": Retains samples based on RMSE of predicting Yu. Requires Yu. "similarity": Retains samples based on Mahalanobis distance between Xu and training samples in PLS score space. "range": Removes samples producing predictions outside Yu_lims. Multiple criteria can be combined, e.g., c("reconstruction", "similarity").
group	An optional factor assigning group labels to training observations. Used for leave-group-out cross-validation to avoid pseudo-replication.
control	A list created with gesearch_control containing additional algorithm parameters.
intermediate_models	A logical indicating whether to store models for each intermediate generation. Default is FALSE.
verbose	A logical indicating whether to print progress information. Default is TRUE.
seed	An integer for random number generation to ensure reproducibility. Default is NULL.
pchunks	An integer specifying the chunk size used for memory-efficient parallel processing. Larger values divide the workload into smaller pieces, which can help reduce memory pressure. Default is 1L.
formula	A formula defining the model.
train	A data.frame containing training data with model variables.
test	A data.frame containing test data with model variables.
na_action	A function for handling missing values in training data. Default is na.pass.
object	A fitted gesearch object (for predict).
newdata	A matrix or data.frame of new observations. For formula-fitted models, a data.frame containing all predictor variables is accepted. For non-formula models, a matrix is required.
type	A character string specifying the prediction type. Currently only "response" is supported.
what	A character string specifying which models to use for prediction: "final" (default) for predictions from final models only, or "all_generations" for predictions from all intermediate generations plus the final models.
x	A gesearch object (for plot).
which	Character string specifying what to plot: "weakness" (maximum weakness scores per generation) or "removed" (cumulative samples removed).
...	Additional arguments passed to methods.

Details

The gesearch algorithm requires a large reference dataset (Xr) where the sample search is conducted, target observations (Xu), and three tuning parameters: k, b, and retain.

The target observations (Xu) should represent the population of interest. These may be selected via algorithms like Kennard-Stone when response values are unavailable.

The algorithm iteratively removes weak samples from Xr based on:

• Increased RMSE when predicting Yu

• Increased PLS reconstruction error on Xu

• Increased dissimilarity to Xu in PLS space

A resampling scheme identifies samples that consistently appear in high-error subsets. These are labeled weak and removed. The process continues until approximately target_size samples remain.

The gesearch() function also returns a final model fitted on the selected samples, which can be used for prediction. This model is internally validated by cross-validation using only the selected samples from the training/reference set. If Yu is available, a model fitted only on the selected reference samples is first used to predict the target samples. The final model is then refitted using both the selected reference samples and the target samples used to guide the search, provided that response values are available for those target samples.

Parameter guidance

• k: Number of samples per resampling subset. See Lobsey et al. (2017) for guidance.

• b: Resampling intensity. Higher values increase stability but computational cost.

• retain: Proportion retained per iteration. Values >0.9 recommended.

Prediction

The predict method generates predictions from a fitted gesearch object. If the model was fitted with a formula, newdata is validated and transformed to the appropriate model matrix.

When what = "all_generations", the return value is a named list with one element per generation, where each element contains a prediction matrix. This option requires intermediate_models = TRUE during fitting.

Value

For gesearch: A list of class "gesearch" containing:

• x_local: Matrix of predictors for selected samples.

• y_local: Vector of responses for selected samples.

• indices: Indices of selected samples from original training set.

• complete_iter: Number of completed iterations.

• iter_weakness: List with iteration-level weakness statistics.

• samples: List of sample indices retained at each iteration.

• n_removed: data.frame of samples removed per iteration.

• control: Copy of control parameters.

• fit_method: Fit constructor from fit_method.

• validation_results: Cross-validation in the training only set validation on the test set using models built only with the samples found.

• final_models: Final PLS model containing coefficients, loadings, scores, VIP, and selectivity ratios.

• intermediate_models: List of models per generation (if intermediate_models = TRUE).

• seed: RNG seed used.

For predict.gesearch:

• If what = "final": a prediction matrix with nrow(newdata) rows and one column per PLS component.

• If what = "all_generations": a named list of generations, where each generation contains a prediction matrix as above.

Author(s)

Leonardo Ramirez-Lopez, Claudio Orellano, Craig Lobsey, Raphael Viscarra Rossel

References

Lobsey, C.R., Viscarra Rossel, R.A., Roudier, P., Hedley, C.B. 2017. rs-local data-mines information from spectral libraries to improve local calibrations. European Journal of Soil Science 68:840-852.

Kennard, R.W., Stone, L.A. 1969. Computer aided design of experiments. Technometrics 11:137-148.

Rajalahti, T., Arneberg, R., Berven, F.S., Myhr, K.M., Ulvik, R.J., Kvalheim, O.M. 2009. Biomarker discovery in mass spectral profiles by means of selectivity ratio plot. Chemometrics and Intelligent Laboratory Systems 95:35-48.

Ramirez-Lopez, L., Viscarra Rossel, R., Behrens, T., Orellano, C., Perez-Fernandez, E., Kooijman, L., Wadoux, A. M. J.-C., Breure, T., Summerauer, L., Safanelli, J. L., & Plans, M. (2026a). When spectral libraries are too complex to search: Evolutionary subset selection for domain-adaptive calibration. Analytica Chimica Acta, under review.

See Also

fit_pls, gesearch_control, mbl

Examples

## Not run: 
library(prospectr)
data(NIRsoil)

# Preprocess
sg_det <- savitzkyGolay(
  detrend(NIRsoil$spc, wav = as.numeric(colnames(NIRsoil$spc))),
  m = 1, p = 1, w = 7
)
NIRsoil$spc_pr <- sg_det

# Split data
train_x <- NIRsoil$spc_pr[NIRsoil$train == 1 & !is.na(NIRsoil$Ciso), ]
train_y <- NIRsoil$Ciso[NIRsoil$train == 1 & !is.na(NIRsoil$Ciso)]
test_x <- NIRsoil$spc_pr[NIRsoil$train == 0 & !is.na(NIRsoil$Ciso), ]
test_y <- NIRsoil$Ciso[NIRsoil$train == 0 & !is.na(NIRsoil$Ciso)]

# Basic search with reconstruction and similarity optimizations
gs <- gesearch(
  Xr = train_x, Yr = train_y,
  Xu = test_x, Yu = test_y,
  k = 50, b = 100, retain = 0.97,
  target_size = 200,
  fit_method = fit_pls(ncomp = 15, method = "mpls"),
  optimization = c("reconstruction", "similarity"),
  control = gesearch_control(retain_by = "probability"),
  seed = 42
)

# Predict
preds <- predict(gs, test_x)

# Plot progress
plot(gs)
plot(gs, which = "removed")

# With reconstruction and response optimization (requires Yu)
gs_response <- gesearch(
  Xr = train_x, Yr = train_y,
  Xu = test_x, Yu = test_y,
  k = 50, b = 100, retain = 0.97,
  target_size = 200,
  fit_method = fit_pls(ncomp = 15),
  optimization = c("reconstruction", "response"),
  seed = 42
)

# Parallel processing
library(doParallel)
n_cores <- min(2, parallel::detectCores() - 1)
cl <- makeCluster(n_cores)
registerDoParallel(cl)

gs_parallel <- gesearch(
  Xr = train_x, Yr = train_y,
  Xu = test_x,
  k = 50, b = 100, retain = 0.97,
  target_size = 200,
  fit_method = fit_pls(ncomp = 15),
  pchunks = 3,
  seed = 42
)

stopCluster(cl)
registerDoSEQ()

## End(Not run)

resemble documentation built on April 21, 2026, 1:07 a.m.