MethodPyTorch.cxx

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// @(#)root/tmva/pymva $Id$
// Author: Anirudh Dagar, 2020
 
#include <Python.h>
#include "TMVA/MethodPyTorch.h"
 
#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
#include <numpy/arrayobject.h>
 
#include "TMVA/Types.h"
#include "TMVA/Config.h"
#include "TMVA/ClassifierFactory.h"
#include "TMVA/Results.h"
#include "TMVA/TransformationHandler.h"
#include "TMVA/VariableTransformBase.h"
#include "TMVA/Tools.h"
#include "TMVA/Timer.h"
 
using namespace TMVA;
 
namespace TMVA {
namespace Internal {
class PyGILRAII {
   PyGILState_STATE m_GILState;
 
public:
   PyGILRAII() : m_GILState(PyGILState_Ensure()) {}
   ~PyGILRAII() { PyGILState_Release(m_GILState); }
};
} // namespace Internal
} // namespace TMVA
 
REGISTER_METHOD(PyTorch)
 
ClassImp(MethodPyTorch);
 
 
MethodPyTorch::MethodPyTorch(const TString &jobName, const TString &methodTitle, DataSetInfo &dsi, const TString &theOption)
   : PyMethodBase(jobName, Types::kPyTorch, methodTitle, dsi, theOption) {
   fNumEpochs = 10;
   fBatchSize = 100;
 
   fContinueTraining = false;
   fSaveBestOnly = true;
   fLearningRateSchedule = ""; // empty string deactivates learning rate scheduler
   fFilenameTrainedModel = ""; // empty string sets output model filename to default (in "weights/" directory.)
}
 
 
MethodPyTorch::MethodPyTorch(DataSetInfo &theData, const TString &theWeightFile)
    : PyMethodBase(Types::kPyTorch, theData, theWeightFile) {
   fNumEpochs = 10;
   fBatchSize = 100;
   
   fContinueTraining = false;
   fSaveBestOnly = true;
   fLearningRateSchedule = ""; // empty string deactivates learning rate scheduler
   fFilenameTrainedModel = ""; // empty string sets output model filename to default (in "weights/" directory.)
}
 
 
MethodPyTorch::~MethodPyTorch() {
}
 
 
Bool_t MethodPyTorch::HasAnalysisType(Types::EAnalysisType type, UInt_t numberClasses, UInt_t) {
   if (type == Types::kRegression) return kTRUE;
   if (type == Types::kClassification && numberClasses == 2) return kTRUE;
   if (type == Types::kMulticlass && numberClasses >= 2) return kTRUE;
   return kFALSE;
}
 
 
void MethodPyTorch::DeclareOptions() {
   DeclareOptionRef(fFilenameModel, "FilenameModel", "Filename of the initial PyTorch model");
   DeclareOptionRef(fFilenameTrainedModel, "FilenameTrainedModel", "Filename of the trained output PyTorch model");
   DeclareOptionRef(fBatchSize, "BatchSize", "Training batch size");
   DeclareOptionRef(fNumEpochs, "NumEpochs", "Number of training epochs");
 
   DeclareOptionRef(fContinueTraining, "ContinueTraining", "Load weights from previous training");
   DeclareOptionRef(fSaveBestOnly, "SaveBestOnly", "Store only weights with smallest validation loss");
   DeclareOptionRef(fLearningRateSchedule, "LearningRateSchedule", "Set new learning rate during training at specific epochs, e.g., \"50,0.01;70,0.005\"");
 
   DeclareOptionRef(fNumValidationString = "20%", "ValidationSize", "Part of the training data to use for validation."
                    "Specify as 0.2 or 20% to use a fifth of the data set as validation set."
                    "Specify as 100 to use exactly 100 events. (Default: 20%)");
   DeclareOptionRef(fUserCodeName = "", "UserCode", "Necessary python code provided by the user to be executed before loading and training the PyTorch Model");
 
}
 
 
////////////////////////////////////////////////////////////////////////////////
/// Validation of the ValidationSize option. Allowed formats are 20%, 0.2 and
/// 100 etc.
///    - 20% and 0.2 selects 20% of the training set as validation data.
///    - 100 selects 100 events as the validation data.
///
/// @return number of samples in validation set
///
UInt_t TMVA::MethodPyTorch::GetNumValidationSamples()
{
   Int_t nValidationSamples = 0;
   UInt_t trainingSetSize = GetEventCollection(Types::kTraining).size();
 
   // Parsing + Validation
   // --------------------
   if (fNumValidationString.EndsWith("%")) {
      // Relative spec. format 20%
      TString intValStr = TString(fNumValidationString.Strip(TString::kTrailing, '%'));
 
      if (intValStr.IsFloat()) {
         Double_t valSizeAsDouble = fNumValidationString.Atof() / 100.0;
         nValidationSamples = GetEventCollection(Types::kTraining).size() * valSizeAsDouble;
      } else {
         Log() << kFATAL << "Cannot parse number \"" << fNumValidationString
               << "\". Expected string like \"20%\" or \"20.0%\"." << Endl;
      }
   } else if (fNumValidationString.IsFloat()) {
      Double_t valSizeAsDouble = fNumValidationString.Atof();
 
      if (valSizeAsDouble < 1.0) {
         // Relative spec. format 0.2
         nValidationSamples = GetEventCollection(Types::kTraining).size() * valSizeAsDouble;
      } else {
         // Absolute spec format 100 or 100.0
         nValidationSamples = valSizeAsDouble;
      }
   } else {
      Log() << kFATAL << "Cannot parse number \"" << fNumValidationString << "\". Expected string like \"0.2\" or \"100\"."
            << Endl;
   }
 
   // Value validation
   // ----------------
   if (nValidationSamples < 0) {
      Log() << kFATAL << "Validation size \"" << fNumValidationString << "\" is negative." << Endl;
   }
 
   if (nValidationSamples == 0) {
      Log() << kFATAL << "Validation size \"" << fNumValidationString << "\" is zero." << Endl;
   }
 
   if (nValidationSamples >= (Int_t)trainingSetSize) {
      Log() << kFATAL << "Validation size \"" << fNumValidationString
            << "\" is larger than or equal in size to training set (size=\"" << trainingSetSize << "\")." << Endl;
   }
 
   return nValidationSamples;
}
 
 
void MethodPyTorch::ProcessOptions() {
   // Set default filename for trained model if option is not used
   if (fFilenameTrainedModel.IsNull()) {
      fFilenameTrainedModel = GetWeightFileDir() + "/TrainedModel_" + GetName() + ".pt";
   }
 
   //  -  set up number of threads for CPU if NumThreads option was specified
   //     `torch.set_num_threads` sets the number of threads that can be used to
   //     perform cpu operations like conv or mm (usually used by OpenMP or MKL).
 
   Log() << kINFO << "Using PyTorch - setting special configuration options "  << Endl;
   PyRunString("import torch", "Error importing pytorch");
 
   // run these above lines also in global namespace to make them visible overall
   PyRun_String("import torch", Py_single_input, fGlobalNS, fGlobalNS);
 
   // check pytorch version
   PyRunString("torch_major_version = int(torch.__version__.split('.')[0])");
   PyObject *pyTorchVersion = PyDict_GetItemString(fLocalNS, "torch_major_version");
   int torchVersion = PyLong_AsLong(pyTorchVersion);
   Log() << kINFO << "Using PyTorch version " << torchVersion << Endl;
 
   // in case specify number of threads
   int num_threads = fNumThreads;
   if (num_threads > 0) {
      Log() << kINFO << "Setting the CPU number of threads =  "  << num_threads << Endl;
 
      PyRunString(TString::Format("torch.set_num_threads(%d)", num_threads));
      PyRunString(TString::Format("torch.set_num_interop_threads(%d)", num_threads));
   }
 
   // Setup model, either the initial model from `fFilenameModel` or
   // the trained model from `fFilenameTrainedModel`
   if (fContinueTraining) Log() << kINFO << "Continue training with trained model" << Endl;
   SetupPyTorchModel(fContinueTraining);
}
 
 
void MethodPyTorch::SetupPyTorchModel(bool loadTrainedModel) {
   /*
    * Load PyTorch model from file
    */
 
   Log() << kINFO << " Setup PyTorch Model for training" << Endl;
 
   if (!fUserCodeName.IsNull()) {
      Log() << kINFO << " Executing user initialization code from  " << fUserCodeName << Endl;
 
      // run some python code provided by user for method initializations
      FILE* fp;
      fp = fopen(fUserCodeName, "r");
      if (fp) { 
         PyRun_SimpleFile(fp, fUserCodeName);
         fclose(fp);
      }
      else
         Log() << kFATAL << "Input user code is not existing : " << fUserCodeName << Endl;
   }
 
   PyRunString("print('custom objects for loading model : ',load_model_custom_objects)");
 
   // Setup the training method
   PyRunString("fit = load_model_custom_objects[\"train_func\"]",
               "Failed to load train function from file. Please use key: 'train_func' and pass training loop function as the value.");
   Log() << kINFO << "Loaded pytorch train function: " << Endl;
 
 
   // Setup Optimizer. Use SGD Optimizer as Default
   PyRunString("if 'optimizer' in load_model_custom_objects:\n"
               "    optimizer = load_model_custom_objects['optimizer']\n"
               "else:\n"
               "    optimizer = torch.optim.SGD\n",
               "Please use key: 'optimizer' and pass a pytorch optimizer as the value for a custom optimizer.");
   Log() << kINFO << "Loaded pytorch optimizer: " << Endl;
 
 
   // Setup the loss criterion
   PyRunString("criterion = load_model_custom_objects[\"criterion\"]",
               "Failed to load loss function from file. Using MSE Loss as default. Please use key: 'criterion' and pass a pytorch loss function as the value.");
   Log() << kINFO << "Loaded pytorch loss function: " << Endl;
 
 
   // Setup the predict method
   PyRunString("predict = load_model_custom_objects[\"predict_func\"]",
               "Can't find user predict function object from file. Please use key: 'predict' and pass a predict function for evaluating the model as the value.");
   Log() << kINFO << "Loaded pytorch predict function: " << Endl;
 
 
   // Load already trained model or initial model
   TString filenameLoadModel;
   if (loadTrainedModel) {
      filenameLoadModel = fFilenameTrainedModel;
   }
   else {
      filenameLoadModel = fFilenameModel;
   }
   PyRunString("model = torch.jit.load('"+filenameLoadModel+"')",
               "Failed to load PyTorch model from file: "+filenameLoadModel);
   Log() << kINFO << "Loaded model from file: " << filenameLoadModel << Endl;
 
 
   /*
    * Init variables and weights
    */
 
   // Get variables, classes and target numbers
   fNVars = GetNVariables();
   if (GetAnalysisType() == Types::kClassification || GetAnalysisType() == Types::kMulticlass) fNOutputs = DataInfo().GetNClasses();
   else if (GetAnalysisType() == Types::kRegression) fNOutputs = DataInfo().GetNTargets();
   else Log() << kFATAL << "Selected analysis type is not implemented" << Endl;
 
   // Init evaluation (needed for getMvaValue)
   fVals = new float[fNVars]; // holds values used for classification and regression
   npy_intp dimsVals[2] = {(npy_intp)1, (npy_intp)fNVars};
   PyArrayObject* pVals = (PyArrayObject*)PyArray_SimpleNewFromData(2, dimsVals, NPY_FLOAT, (void*)fVals);
   PyDict_SetItemString(fLocalNS, "vals", (PyObject*)pVals);
 
   fOutput.resize(fNOutputs); // holds classification probabilities or regression output
   npy_intp dimsOutput[2] = {(npy_intp)1, (npy_intp)fNOutputs};
   PyArrayObject* pOutput = (PyArrayObject*)PyArray_SimpleNewFromData(2, dimsOutput, NPY_FLOAT, (void*)&fOutput[0]);
   PyDict_SetItemString(fLocalNS, "output", (PyObject*)pOutput);
 
   // Mark the model as setup
   fModelIsSetup = true;
}
 
 
void MethodPyTorch::Init() {
 
   TMVA::Internal::PyGILRAII raii;
 
   if (!PyIsInitialized()) {
      Log() << kFATAL << "Python is not initialized" << Endl;
   }
   _import_array(); // required to use numpy arrays
 
   // Import PyTorch
   PyRunString("import sys; sys.argv = ['']", "Set sys.argv failed");
   PyRunString("import torch", "import PyTorch failed");
   // do import also in global namespace
   auto ret = PyRun_String("import torch", Py_single_input, fGlobalNS, fGlobalNS);
   if (!ret)
      Log() << kFATAL << "import torch in global namespace failed!" << Endl;
 
   // Set flag that model is not setup
   fModelIsSetup = false;
}
 
 
void MethodPyTorch::Train() {
   if(!fModelIsSetup) Log() << kFATAL << "Model is not setup for training" << Endl;
 
   /*
    * Load training data to numpy array. 
    * NOTE: These are later forced to be converted into torch tensors throught the training loop which may not be the ideal method.
    */
 
   UInt_t nAllEvents = Data()->GetNTrainingEvents();
   UInt_t nValEvents = GetNumValidationSamples();
   UInt_t nTrainingEvents = nAllEvents - nValEvents;
 
   Log() << kINFO << "Split TMVA training data in " << nTrainingEvents << " training events and "
         << nValEvents << " validation events" << Endl;
 
   float* trainDataX = new float[nTrainingEvents*fNVars];
   float* trainDataY = new float[nTrainingEvents*fNOutputs];
   float* trainDataWeights = new float[nTrainingEvents];
   for (UInt_t i=0; i<nTrainingEvents; i++) {
      const TMVA::Event* e = GetTrainingEvent(i);
      // Fill variables
      for (UInt_t j=0; j<fNVars; j++) {
         trainDataX[j + i*fNVars] = e->GetValue(j);
      }
      // Fill targets
      // NOTE: For classification, convert class number in one-hot vector,
      // e.g., 1 -> [0, 1] or 0 -> [1, 0] for binary classification
      if (GetAnalysisType() == Types::kClassification || GetAnalysisType() == Types::kMulticlass) {
         for (UInt_t j=0; j<fNOutputs; j++) {
            trainDataY[j + i*fNOutputs] = 0;
         }
         trainDataY[e->GetClass() + i*fNOutputs] = 1;
      }
      else if (GetAnalysisType() == Types::kRegression) {
         for (UInt_t j=0; j<fNOutputs; j++) {
            trainDataY[j + i*fNOutputs] = e->GetTarget(j);
         }
      }
      else Log() << kFATAL << "Can not fill target vector because analysis type is not known" << Endl;
      // Fill weights
      // NOTE: If no weight branch is given, this defaults to ones for all events
      trainDataWeights[i] = e->GetWeight();
   }
 
   npy_intp dimsTrainX[2] = {(npy_intp)nTrainingEvents, (npy_intp)fNVars};
   npy_intp dimsTrainY[2] = {(npy_intp)nTrainingEvents, (npy_intp)fNOutputs};
   npy_intp dimsTrainWeights[1] = {(npy_intp)nTrainingEvents};
   PyArrayObject* pTrainDataX = (PyArrayObject*)PyArray_SimpleNewFromData(2, dimsTrainX, NPY_FLOAT, (void*)trainDataX);
   PyArrayObject* pTrainDataY = (PyArrayObject*)PyArray_SimpleNewFromData(2, dimsTrainY, NPY_FLOAT, (void*)trainDataY);
   PyArrayObject* pTrainDataWeights = (PyArrayObject*)PyArray_SimpleNewFromData(1, dimsTrainWeights, NPY_FLOAT, (void*)trainDataWeights);
   PyDict_SetItemString(fLocalNS, "trainX", (PyObject*)pTrainDataX);
   PyDict_SetItemString(fLocalNS, "trainY", (PyObject*)pTrainDataY);
   PyDict_SetItemString(fLocalNS, "trainWeights", (PyObject*)pTrainDataWeights);
 
   /*
    * Load validation data to numpy array
    */
 
   // NOTE: TMVA Validation data is a subset of all the training data
   // we will not use test data for validation. They will be used for the real testing
 
 
   float* valDataX = new float[nValEvents*fNVars];
   float* valDataY = new float[nValEvents*fNOutputs];
   float* valDataWeights = new float[nValEvents];
   //validation events follows the trainig one in the TMVA training vector
   for (UInt_t i=0; i< nValEvents ; i++) {
      UInt_t ievt = nTrainingEvents + i; // TMVA event index
      const TMVA::Event* e = GetTrainingEvent(ievt);
      // Fill variables
      for (UInt_t j=0; j<fNVars; j++) {
         valDataX[j + i*fNVars] = e->GetValue(j);
      }
      // Fill targets
      if (GetAnalysisType() == Types::kClassification || GetAnalysisType() == Types::kMulticlass) {
         for (UInt_t j=0; j<fNOutputs; j++) {
            valDataY[j + i*fNOutputs] = 0;
         }
         valDataY[e->GetClass() + i*fNOutputs] = 1;
      }
      else if (GetAnalysisType() == Types::kRegression) {
         for (UInt_t j=0; j<fNOutputs; j++) {
            valDataY[j + i*fNOutputs] = e->GetTarget(j);
         }
      }
      else Log() << kFATAL << "Can not fill target vector because analysis type is not known" << Endl;
      // Fill weights
      valDataWeights[i] = e->GetWeight();
   }
 
   npy_intp dimsValX[2] = {(npy_intp)nValEvents, (npy_intp)fNVars};
   npy_intp dimsValY[2] = {(npy_intp)nValEvents, (npy_intp)fNOutputs};
   npy_intp dimsValWeights[1] = {(npy_intp)nValEvents};
   PyArrayObject* pValDataX = (PyArrayObject*)PyArray_SimpleNewFromData(2, dimsValX, NPY_FLOAT, (void*)valDataX);
   PyArrayObject* pValDataY = (PyArrayObject*)PyArray_SimpleNewFromData(2, dimsValY, NPY_FLOAT, (void*)valDataY);
   PyArrayObject* pValDataWeights = (PyArrayObject*)PyArray_SimpleNewFromData(1, dimsValWeights, NPY_FLOAT, (void*)valDataWeights);
   PyDict_SetItemString(fLocalNS, "valX", (PyObject*)pValDataX);
   PyDict_SetItemString(fLocalNS, "valY", (PyObject*)pValDataY);
   PyDict_SetItemString(fLocalNS, "valWeights", (PyObject*)pValDataWeights);
 
   /*
    * Train PyTorch model
    */
   Log() << kINFO << "Print Training Model Architecture" << Endl;
   PyRunString("print(model)");
 
   // Setup parameters
 
   PyObject* pBatchSize = PyLong_FromLong(fBatchSize);
   PyObject* pNumEpochs = PyLong_FromLong(fNumEpochs);
   PyDict_SetItemString(fLocalNS, "batchSize", pBatchSize);
   PyDict_SetItemString(fLocalNS, "numEpochs", pNumEpochs);
 
   // Prepare PyTorch Training DataSet
   PyRunString("train_dataset = torch.utils.data.TensorDataset(torch.Tensor(trainX), torch.Tensor(trainY))",
               "Failed to create pytorch train Dataset.");
   // Prepare PyTorch Training Dataloader
   PyRunString("train_loader = torch.utils.data.DataLoader(train_dataset, batch_size=batchSize, shuffle=False)",
               "Failed to create pytorch train Dataloader.");
 
 
   // Prepare PyTorch Validation DataSet
   PyRunString("val_dataset = torch.utils.data.TensorDataset(torch.Tensor(valX), torch.Tensor(valY))",
               "Failed to create pytorch validation Dataset.");
   // Prepare PyTorch validation Dataloader
   PyRunString("val_loader = torch.utils.data.DataLoader(val_dataset, batch_size=batchSize, shuffle=False)",
               "Failed to create pytorch validation Dataloader.");
 
 
   // Learning Rate Scheduler
   if (fLearningRateSchedule!="") {
      // Setup a python dictionary with the desired learning rate steps
      PyRunString("strScheduleSteps = '"+fLearningRateSchedule+"'\n"
                  "schedulerSteps = {}\n"
                  "for c in strScheduleSteps.split(';'):\n"
                  "    x = c.split(',')\n"
                  "    schedulerSteps[int(x[0])] = float(x[1])\n",
                  "Failed to setup steps for scheduler function from string: "+fLearningRateSchedule,
                   Py_file_input);
      // Set scheduler function as piecewise function with given steps
      PyRunString("def schedule(optimizer, epoch, schedulerSteps=schedulerSteps):\n"
                  "    if epoch in schedulerSteps:\n"
                  "        for param_group in optimizer.param_groups:\n"
                  "            param_group['lr'] = float(schedulerSteps[epoch])\n",
                  "Failed to setup scheduler function with string: "+fLearningRateSchedule,
                  Py_file_input);
 
      Log() << kINFO << "Option LearningRateSchedule: Set learning rate during training: " << fLearningRateSchedule << Endl;
   }
   else{
      PyRunString("schedule = None; schedulerSteps = None", "Failed to set scheduler to None.");
   }
 
 
   // Save only weights with smallest validation loss
   if (fSaveBestOnly) {
      PyRunString("def save_best(model, curr_val, best_val, save_path='"+fFilenameTrainedModel+"'):\n"
                  "    if curr_val<=best_val:\n"
                  "        best_val = curr_val\n"
                  "        best_model_jitted = torch.jit.script(model)\n"
                  "        torch.jit.save(best_model_jitted, save_path)\n"
                  "    return best_val",
                  "Failed to setup training with option: SaveBestOnly");
      Log() << kINFO << "Option SaveBestOnly: Only model weights with smallest validation loss will be stored" << Endl;
   }
   else{
      PyRunString("save_best = None", "Failed to set save_best to None.");
   }
 
 
   // Note: Early Stopping should not be implemented here. Can be implemented inside train loop function by user if required.
 
   // Train model
   PyRunString("trained_model = fit(model, train_loader, val_loader, num_epochs=numEpochs, batch_size=batchSize,"
               "optimizer=optimizer, criterion=criterion, save_best=save_best, scheduler=(schedule, schedulerSteps))",
               "Failed to train model");
 
 
   // Note: PyTorch doesn't store training history data unlike Keras. A user can append and save the loss, 
   // accuracy, other metrics etc to a file for later use.
 
   /*
    * Store trained model to file (only if option 'SaveBestOnly' is NOT activated,
    * because we do not want to override the best model checkpoint)
    */
   if (!fSaveBestOnly) {
      PyRunString("trained_model_jitted = torch.jit.script(trained_model)",
                  "Model not scriptable. Failed to convert to torch script.");
      PyRunString("torch.jit.save(trained_model_jitted, '"+fFilenameTrainedModel+"')",
                  "Failed to save trained model: "+fFilenameTrainedModel);
      Log() << kINFO << "Trained model written to file: " << fFilenameTrainedModel << Endl;
   }
 
   /*
    * Clean-up
    */
 
   delete[] trainDataX;
   delete[] trainDataY;
   delete[] trainDataWeights;
   delete[] valDataX;
   delete[] valDataY;
   delete[] valDataWeights;
}
 
 
void MethodPyTorch::TestClassification() {
    MethodBase::TestClassification();
}
 
Double_t MethodPyTorch::GetMvaValue(Double_t *errLower, Double_t *errUpper) {
   // Cannot determine error
   NoErrorCalc(errLower, errUpper);
 
   // Check whether the model is setup
   // NOTE: unfortunately this is needed because during evaluation ProcessOptions is not called again
   if (!fModelIsSetup) {
      // Setup the trained model
      SetupPyTorchModel(true);
   }
 
   // Get signal probability (called mvaValue here)
   const TMVA::Event* e = GetEvent();
   for (UInt_t i=0; i<fNVars; i++) fVals[i] = e->GetValue(i);
   PyRunString("for i,p in enumerate(predict(model, vals)): output[i]=p\n",
               "Failed to get predictions");
 
 
   return fOutput[TMVA::Types::kSignal];
}
 
 
std::vector<Double_t> MethodPyTorch::GetMvaValues(Long64_t firstEvt, Long64_t lastEvt, Bool_t logProgress) {
   // Check whether the model is setup
   // NOTE: Unfortunately this is needed because during evaluation ProcessOptions is not called again
   if (!fModelIsSetup) {
      // Setup the trained model
      SetupPyTorchModel(true);
   }
 
   // Load data to numpy array
   Long64_t nEvents = Data()->GetNEvents();
   if (firstEvt > lastEvt || lastEvt > nEvents) lastEvt = nEvents;
   if (firstEvt < 0) firstEvt = 0;
   nEvents = lastEvt-firstEvt;
 
   // use timer
   Timer timer( nEvents, GetName(), kTRUE );
 
   if (logProgress)
      Log() << kHEADER << Form("[%s] : ",DataInfo().GetName())
            << "Evaluation of " << GetMethodName() << " on "
            << (Data()->GetCurrentType() == Types::kTraining ? "training" : "testing")
            << " sample (" << nEvents << " events)" << Endl;
 
   float* data = new float[nEvents*fNVars];
   for (UInt_t i=0; i<nEvents; i++) {
      Data()->SetCurrentEvent(i);
      const TMVA::Event *e = GetEvent();
      for (UInt_t j=0; j<fNVars; j++) {
         data[j + i*fNVars] = e->GetValue(j);
      }
   }
 
   npy_intp dimsData[2] = {(npy_intp)nEvents, (npy_intp)fNVars};
   PyArrayObject* pDataMvaValues = (PyArrayObject*)PyArray_SimpleNewFromData(2, dimsData, NPY_FLOAT, (void*)data);
   if (pDataMvaValues==0) Log() << "Failed to load data to Python array" << Endl;
 
 
   // Get prediction for all events
   PyObject* pModel = PyDict_GetItemString(fLocalNS, "model");
   if (pModel==0) Log() << kFATAL << "Failed to get model Python object" << Endl;
 
   PyObject* pPredict = PyDict_GetItemString(fLocalNS, "predict");
   if (pPredict==0) Log() << kFATAL << "Failed to get Python predict function" << Endl;
 
 
   // Using PyTorch User Defined predict function for predictions
   PyArrayObject* pPredictions = (PyArrayObject*) PyObject_CallFunctionObjArgs(pPredict, pModel, pDataMvaValues, NULL);      
   if (pPredictions==0) Log() << kFATAL << "Failed to get predictions" << Endl;
   delete[] data;
 
   // Load predictions to double vector
   // NOTE: The signal probability is given at the output
   std::vector<double> mvaValues(nEvents);
   float* predictionsData = (float*) PyArray_DATA(pPredictions);
   for (UInt_t i=0; i<nEvents; i++) {
      mvaValues[i] = (double) predictionsData[i*fNOutputs + TMVA::Types::kSignal];
   }
 
   if (logProgress) {
      Log() << kINFO
            << "Elapsed time for evaluation of " << nEvents <<  " events: "
            << timer.GetElapsedTime() << "       " << Endl;
   }
 
   return mvaValues;
}
 
std::vector<Float_t>& MethodPyTorch::GetRegressionValues() {
   // Check whether the model is setup
   // NOTE: unfortunately this is needed because during evaluation ProcessOptions is not called again
   if (!fModelIsSetup){
      // Setup the model and load weights
      SetupPyTorchModel(true);
   }
 
   // Get regression values
   const TMVA::Event* e = GetEvent();
   for (UInt_t i=0; i<fNVars; i++) fVals[i] = e->GetValue(i);
 
   PyRunString("for i,p in enumerate(predict(model, vals)): output[i]=p\n",
               "Failed to get predictions");
 
 
   // Use inverse transformation of targets to get final regression values
   Event * eTrans = new Event(*e);
   for (UInt_t i=0; i<fNOutputs; ++i) {
      eTrans->SetTarget(i,fOutput[i]);
   }
 
   const Event* eTrans2 = GetTransformationHandler().InverseTransform(eTrans);
   for (UInt_t i=0; i<fNOutputs; ++i) {
      fOutput[i] = eTrans2->GetTarget(i);
   }
 
   return fOutput;
}
 
std::vector<Float_t>& MethodPyTorch::GetMulticlassValues() {
   // Check whether the model is setup
   // NOTE: unfortunately this is needed because during evaluation ProcessOptions is not called again
   if (!fModelIsSetup){
      // Setup the model and load weights
      SetupPyTorchModel(true);
   }
 
   // Get class probabilites
   const TMVA::Event* e = GetEvent();
   for (UInt_t i=0; i<fNVars; i++) fVals[i] = e->GetValue(i);
   PyRunString("for i,p in enumerate(predict(model, vals)): output[i]=p\n",
               "Failed to get predictions");
 
   return fOutput;
}
 
 
void MethodPyTorch::ReadModelFromFile() {
}
 
 
void MethodPyTorch::GetHelpMessage() const {
   Log() << Endl;
   Log() << "PyTorch is a scientific computing package supporting" << Endl;
   Log() << "automatic differentiation. This method wraps the training" << Endl;
   Log() << "and predictions steps of the PyTorch Python package for" << Endl;
   Log() << "TMVA, so that dataloading, preprocessing and evaluation" << Endl;
   Log() << "can be done within the TMVA system. To use this PyTorch" << Endl;
   Log() << "interface, you need to generatea model with PyTorch first." << Endl;
   Log() << "Then, this model can be loaded and trained in TMVA." << Endl;
   Log() << Endl;
}