added Curie-Generate BETA

1 files changed, 24 insertions, 0 deletions

diff --git a/lstm_chem/finetuner.py b/lstm_chem/finetuner.py
new file mode 100755
index 0000000..904958b
--- /dev/null
+++ b/lstm_chem/finetuner.py
@@ -0,0 +1,24 @@
+from lstm_chem.utils.smiles_tokenizer import SmilesTokenizer
+from lstm_chem.generator import LSTMChemGenerator
+
+
+class LSTMChemFinetuner(LSTMChemGenerator):
+    def __init__(self, modeler, finetune_data_loader):
+        self.session = modeler.session
+        self.model = modeler.model
+        self.config = modeler.config
+        self.finetune_data_loader = finetune_data_loader
+        self.st = SmilesTokenizer()
+
+    def finetune(self):
+        self.model.compile(optimizer=self.config.optimizer,
+                           loss='categorical_crossentropy')
+
+        history = self.model.fit_generator(
+            self.finetune_data_loader,
+            steps_per_epoch=self.finetune_data_loader.__len__(),
+            epochs=self.config.finetune_epochs,
+            verbose=self.config.verbose_training,
+            use_multiprocessing=True,
+            shuffle=True)
+        return history