get_linearBayes: get the computation of parameters issued from the training of...

In iqspr: Inverse Molecular Design

Description

Get the computation of parameters issued from the training of a Bayesian linear regression. See the iqspr package paper for details concerning the definition of the cited parameters.

Usage

get_linearBayes(X = NULL, Y = NULL, params = NA)

Arguments

X	is a matrix of features (e.g. fingerprints and/or physical descriptors) issued from a training set.
Y	is a one-dimensional vector, or a matrix, of observables (e.g. targeted chemical properties) issued from a training set.
params	corresponds to the initialization of the parameters (see get_Model_params for a parameters list) if known a priori (NA by default).

Value

the latest w0, V0_inv, a0 and b0 parameters after training over the data X and Y.

Examples

## Not run: linearBayes_model <- get_linearBayes(X = X[training,], Y = Y[training,],
params = c(list(w0),list(V0_inv),list(a0),list(b0)))
## End(Not run)

iqspr documentation built on Aug. 1, 2017, 9:02 a.m.