update

app.py

@@ -32,7 +32,7 @@ def run_inference(
     model = MoLeR(configuration=config)
     samples = list(model.sample(number_of_samples))
 
-    draw_grid_generate(samples)
+    return draw_grid_generate(samples)
 
 
 if __name__ == "__main__":

model_cards/article.md

@@ -1,13 +1,20 @@
-# Model card -- MoLeR
+# Usage instructions -- MoLeR
 
 ## Parameters
 
 ### Algorithm Version:
 Which model checkpoint to use (trained on different datasets).
 
+### Scaffolds
+
 ### Number of samples:
 How many samples should be generated (between 1 and 50). 
 
+### Beam size
+Beam size used in beam search decoding (the higher the slower but better).
+
+### Seed
+The random seed used for initialization.
 
 ## Citation
 

requirements.txt

@@ -16,6 +16,7 @@ PyTDC==0.3.7
 gradio==3.12.0
 markdown-it-py>=2.1.0
 mols2grid>=0.2.0
+numpy==1.23.5
 pandas>=1.0.0
 terminator @ git+https://github.com/IBM/regression-transformer@gt4sd
 guacamol_baselines @ git+https://github.com/GT4SD/guacamol_baselines.git@v0.0.2