// This example script trains a neural network on the 
//  formation energies of a small set of compounds

// Load in a dataset of compound properties, generate attributes
data = new data.materials.CompositionDataset
data import ./datasets/small_set.txt
data attributes properties directory ./lookup-data/
data attributes properties add set general
data attributes generate

// Get only the ground-state instances of each compound
data duplicates RankingDuplicateResolver minmize PropertyRanker energy_pa SimpleEntryRanker

// Set formation energy as property to be modeled
data target delta_e

// Create a simple two-layer perceptron based on a reduced subset of attributes
model = new models.regression.WekaRegression functions.MultilayerPerceptron -H "a,a"
model normalize attributes class SoftmaxNormalizer 1
selector = new attributes.selectors.WekaAttributeSelector 
model set selector $selector

// Train and validate it
model train $data
model crossvalidate $data 10

// Print out validation and training statistics
print model training stats
print model validation stats
exit