Update README.md

README.md

@@ -65,3 +65,47 @@ res=generate_XLoRA_Gemma( system_prompt='You design materials.', prompt=q, max_n
 display (Markdown(res))
 ``` 
 
+### Example: Molecular design 
+
+```python
+def design_from_target(
+    model,
+    tokenizer,
+    target,
+    temperature=0.1,
+    num_beams=1,
+    top_k=50,
+    top_p=0.95,
+    repetition_penalty=1.0,
+    messages=[]
+):
+    # Format the target line for molecular property generation
+    line = f'GenerateMolecularProperties<{return_str(target)}>'
+    
+    # Add the line to the message history
+    messages.append({"role": "user", "content": line})
+    
+    # Apply chat template with optional tokenization
+    line = tokenizer.apply_chat_template(messages, tokenize=False, add_generation_prompt=True)
+    
+    # Generate response with specified parameters
+    result = generate_response(
+        model,
+        tokenizer,
+        text_input=line,
+        num_return_sequences=1,
+        temperature=temperature,
+        top_k=top_k,
+        top_p=top_p,
+        max_new_tokens=256
+    )[0]
+    
+    return result
+```
+Use case:
+```python
+import numpy as np
+target = np.random.rand(12)
+SMILES=design_from_target (model, tokenizer, target, messages=[]])
+print (SMILES)
+```