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from juliacall import Main as jl
import numpy as np
import pandas as pd
class LWPLSR:
"""The lwpls regression model from Jchemo (M. Lesnoff)
Returns:
self.scores (DataFrame): various metrics and scores
self.predicted_results (Dictionary): Dict containing all predicted results (train, test, cross-validation)
self.mod (Julia model): the prepared model
"""
def __init__(self, dataset, preT):
"""Initiate the LWPLSR and prepare data for Julia computing."""
# get train / test data from dataset
self.x_train, self.y_train, self.x_test, self.y_test = [dataset[i] for i in range(4)]
# calculate number of KFolds and get CV data from dataset
self.nb_fold = int((len(dataset)-4)/4)
for i in range(self.nb_fold):
setattr(self, "xtr_fold"+str(i+1), dataset[i+7])
setattr(self, "ytr_fold"+str(i+1), dataset[i+13])
setattr(self, "xte_fold"+str(i+1), dataset[i+4])
setattr(jl, "xtr_fold"+str(i+1), dataset[i+7])
setattr(jl, "ytr_fold"+str(i+1), dataset[i+13])
setattr(jl, "xte_fold"+str(i+1), dataset[i+4])
# prepare to send dataframes to julia and Jchemo (with the jl. prefix)
jl.x_train, jl.y_train, jl.x_test, jl.y_test = self.x_train, self.y_train, self.x_test, self.y_test
# Get parameters for preTreatment of the spectra (acquired from a global PLSR)
self.preT = preT
# initialize vars from the class
y_shape = self.y_test.shape
self.pred_test = np.zeros(shape=(y_shape[0], 1))
self.pred_train = np.zeros(shape=(y_shape[0], 1))
self.mod = ""
self.best_lwplsr_params = np.zeros(shape=(5, 1))
self.predicted_results = {}
def Jchemo_lwplsr_fit(self):
"""Send data to Julia to fit lwplsr.
Args:
self.x_train (DataFrame):
self.y_train (DataFrame):
self.x_test (DataFrame):
self.y_test (DataFrame):
Returns:
self.mod (Julia model): the prepared model
"""
# launch Julia Jchemo lwplsr and convert DataFrames from Python Pandas DataFrame to Julia DataFrame
jl.seval("""
using DataFrames
using Pandas
using Jchemo
x_train |> Pandas.DataFrame |> DataFrames.DataFrame
y_train |> Pandas.DataFrame |> DataFrames.DataFrame
x_test |> Pandas.DataFrame |> DataFrames.DataFrame
y_test |> Pandas.DataFrame |> DataFrames.DataFrame
""")
# apply pre-treatments on X data
print('LWPLSR - preTreatment')
# apply pre-treatments to X data before working with
jl.npoint = self.preT['window_length']
jl.deriv = self.preT['deriv']
jl.degree = self.preT['polyorder']
if self.preT['polyorder'] > 0:
jl.seval("""
mod1 = model(snv; centr = true, scal = true)
mod2 = model(savgol; npoint = npoint, deriv = deriv, degree = degree)
""")
if self.preT['normalization'] == "No_transformation":
jl.seval("""
preMod = mod2
""")
elif self.preT['normalization'] == 'Snv':
jl.seval("""
preMod = pip(mod1, mod2)
""")
jl.seval("""
fit!(preMod, x_train)
x_train = transf(preMod, x_train)
x_test = transf(preMod, x_test)
""")
# LWPLSR tuning
print('LWPLSR - tuning')
# set tuning parameters to test
jl.seval("""
nlvdis = [5; 10; 15] ; metric = [:eucl; :mah]
h = [1; 2; 6; Inf] ; k = [30; 80; 200]
nlv = 5:15
pars = Jchemo.mpar(nlvdis = nlvdis, metric = metric, h = h, k = k)
""")
# split Train data into Cal/Val for tuning
jl.seval("""
pct = .3
ntrain = Jchemo.nro(x_train)
nval = Int(round(pct * ntrain))
s = Jchemo.samprand(ntrain, nval)
Xcal = x_train[s.train, :]
ycal = y_train[s.train]
Xval = x_train[s.test, :]
yval = y_train[s.test]
ncal = ntrain - nval
""")
# Create LWPLSR model and tune with GridScore
jl.seval("""
mod = Jchemo.model(Jchemo.lwplsr)
res = gridscore(mod, Xcal, ycal, Xval, yval; score = Jchemo.rmsep, pars, nlv, verbose = false)
u = findall(res.y1 .== minimum(res.y1))[1] #best parameters combination
""")
# save best lwplsr parameters
self.best_lwplsr_params = {'nlvdis' : jl.res.nlvdis[jl.u], 'metric' : str(jl.res.metric[jl.u]), 'h' : jl.res.h[jl.u], 'k' : jl.res.k[jl.u], 'nlv' : jl.res.nlv[jl.u]}
print('best lwplsr params ' + str(self.best_lwplsr_params))
# run LWPLSR model with best parameters
jl.seval("""
mod = Jchemo.model(Jchemo.lwplsr; nlvdis = res.nlvdis[u], metric = res.metric[u], h = res.h[u], k = res.k[u], nlv = res.nlv[u])
# Fit model
Jchemo.fit!(mod, x_train, y_train)
""")
# save Julia Jchemo model
self.mod = jl.mod
def Jchemo_lwplsr_predict(self):
"""Send data to Julia to predict with lwplsr.
Args:
self.mod (Julia model): the prepared model
self.x_train (DataFrame):
self.y_train (DataFrame):
self.x_test (DataFrame):
self.y_test (DataFrame):
Returns:
self.pred_test (Julia DataFrame): predicted values on x_test
self.pred_train (Julia DataFrame): predicted values on x_train
"""
# Predictions on x_test and store in self.pred
self.pred_test = jl.seval("""
println("LWPLSR - start test predict")
res = Jchemo.predict(mod, x_test)
res.pred
""")
self.pred_train = jl.seval("""
println("LWPLSR - start train predict")
res = Jchemo.predict(mod, x_train)
res.pred
""")
print('LWPLSR - end')
def Jchemo_lwplsr_cv(self):
"""Send Cross-Validation data to Julia to fit & predict with lwplsr.
Args:
self.best_lwplsr_params: the best parameters to use (from tuning) for CV
self.xtr_fold1 (DataFrame):
self.ytr_fold1 (DataFrame):
self.xte_fold1 (DataFrame):
Returns:
self.pred_cv (Julia DataFrame): predicted values on x_train with Cross-Validation
"""
for i in range(self.nb_fold):
jl.Xtr = getattr(self, "xtr_fold"+str(i+1))
jl.Ytr = getattr(self, "ytr_fold"+str(i+1))
jl.Xte = getattr(self, "xte_fold"+str(i+1))
# convert Python Pandas DataFrame to Julia DataFrame
jl.seval("""
using DataFrames
using Pandas
using Jchemo
Xtr |> Pandas.DataFrame |> DataFrames.DataFrame
Ytr |> Pandas.DataFrame |> DataFrames.DataFrame
Xte |> Pandas.DataFrame |> DataFrames.DataFrame
""")
# set lwplsr parameters as the best one from tuning
jl.nlvdis = int(self.best_lwplsr_params['nlvdis'])
jl.metric = self.best_lwplsr_params['metric']
jl.h = self.best_lwplsr_params['h']
jl.k = int(self.best_lwplsr_params['k'])
jl.nlv = int(self.best_lwplsr_params['nlv'])
jl.seval("""
println("LWPLSR - start CV mod")
mod_cv = Jchemo.model(Jchemo.lwplsr; nlvdis = nlvdis, metric = Symbol(metric), h = h, k = k, nlv = nlv)
# Fit model
Jchemo.fit!(mod_cv, Xtr, Ytr)
""")
pred_cv = jl.seval("""
println("LWPLSR - start CV predict")
res = Jchemo.predict(mod_cv, Xte)
res.pred
""")
# save predicted values for each KFold in the predicted_results dictionary
self.predicted_results["CV" + str(i+1)] = pd.DataFrame(pred_cv)
@property
def pred_data_(self):
# convert predicted data from x_test to Pandas DataFrame
self.predicted_results["pred_data_train"] = pd.DataFrame(self.pred_train)
self.predicted_results["pred_data_test"] = pd.DataFrame(self.pred_test)
return self.predicted_results
@property
def model_(self):
return self.mod
@property
def best_lwplsr_params_(self):
return self.best_lwplsr_params