Model Fitting

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

enpls-package

Ensemble (Sparse) Partial Least Squares Regressions

enpls.fit()

Ensemble Partial Least Squares Regression

enspls.fit()

Ensemble Sparse Partial Least Squares Regression

predict(<enpls.fit>)

Make Predictions from a Fitted Ensemble Partial Least Squares Model

predict(<enspls.fit>)

Make Predictions from a Fitted Sparse Ensemble Partial Least Squares Model

print(<enpls.fit>)

Print Fitted Ensemble Partial Least Squares Object

print(<enspls.fit>)

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(<cv.enpls>)

Plot cv.enpls object

plot(<cv.enspls>)

Plot cv.enspls object

print(<cv.enpls>)

Print cv.enpls Object

print(<cv.enspls>)

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(<enpls.fs>)

Plot enpls.fs object

plot(<enspls.fs>)

Plot enspls.fs object

print(<enpls.fs>)

Print enpls.fs Object

print(<enspls.fs>)

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(<enpls.od>)

Plot enpls.od object

plot(<enspls.od>)

Plot enspls.od object

print(<enpls.od>)

Print enpls.od Object

print(<enspls.od>)

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(<enpls.ad>)

Plot enpls.ad object

plot(<enspls.ad>)

Plot enspls.ad object

print(<enpls.ad>)

Print enpls.ad Object

print(<enspls.ad>)

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

alkanes

Methylalkanes Retention Index Dataset

logd1k

logD7.4 Data for 1,000 Compounds