Model Fitting

Functions for fitting ensemble (spase) partial least sqaures regression models.

enpls.fit

Ensemble Partial Least Squares Regression

enspls.fit

Ensemble Sparse Partial Least Squares Regression

predict

Make Predictions from a Fitted Ensemble Partial Least Squares Model

predict

Make Predictions from a Fitted Sparse Ensemble Partial Least Squares Model

print

Print Fitted Ensemble Partial Least Squares Object

print

Print Fitted Ensemble Sparse Partial Least Squares Object

Cross-Validation

Cross-validation routines for ensemble (spase) PLS/SPLS models.

cv.enpls

Cross Validation for Ensemble Partial Least Squares Regression

cv.enspls

Cross Validation for Ensemble Sparse Partial Least Squares Regression

plot

Plot cv.enpls object

plot

Plot cv.enspls object

print

Print cv.enpls Object

print

Print cv.enspls Object

Measuring Feature Importance

Functions for measuring feature importance using ensemble PLS/SPLS models.

enpls.fs

Ensemble Partial Least Squares for Measuring Feature Importance

enspls.fs

Ensemble Sparse Partial Least Squares for Measuring Feature Importance

plot

Plot enpls.fs object

plot

Plot enspls.fs object

print

Print enpls.fs Object

print

Print enspls.fs Object

Outlier Detection

Functions for detecting “outliers” using ensemble PLS/SPLS models.

enpls.od

Ensemble Partial Least Squares for Outlier Detection

enspls.od

Ensemble Sparse Partial Least Squares for Outlier Detection

plot

Plot enpls.od object

plot

Plot enspls.od object

print

Print enpls.od Object

print

Print enspls.od Object

Model Applicability Domain Evaluation

Functions for evaluating model applicability domain using ensemble PLS/SPLS models.

enpls.ad

Ensemble Partial Least Squares for Model Applicability Domain Evaluation

enspls.ad

Ensemble Sparse Partial Least Squares for Model Applicability Domain Evaluation

plot

Plot enpls.ad object

plot

Plot enspls.ad object

print

Print enpls.ad Object

print

Print enspls.ad Object

Performance Evaluation Metrics

Functions for computing evaluation metrics for regression models.

enpls.rmse

Root Mean Squared Error (RMSE)

enpls.rmsle

Root Mean Squared Logarithmic Error (RMSLE)

enpls.mae

Mean Absolute Error (MAE)

Datasets

Example datasets

data

Methylalkanes Retention Index Dataset

data

logD7.4 Data for 1,000 Compounds