Add download-verified inference example

README.md

@@ -71,3 +71,31 @@ If you use this model, please cite:
   url={{https://huggingface.co/kojima-lab/molcrawl-compounds-chemberta2-large}}
 }
 ```
+
+
+## Example Output
+
+End-to-end inference test (downloaded the model from this repo on CPU).
+
+```python
+import torch
+from transformers import AutoTokenizer, AutoModelForMaskedLM
+
+REPO_ID = "kojima-lab/molcrawl-compounds-chemberta2-large"
+tokenizer = AutoTokenizer.from_pretrained(REPO_ID)
+model = AutoModelForMaskedLM.from_pretrained(REPO_ID)
+model.eval()
+
+# SMILES with one masked position
+prompt = "CC(=O)Oc1ccccc1[MASK](=O)O"
+inputs = tokenizer(prompt, return_tensors="pt")
+mask_index = (inputs["input_ids"][0] == tokenizer.mask_token_id).nonzero(as_tuple=True)[0]
+
+with torch.no_grad():
+    outputs = model(**inputs)
+
+predicted_id = outputs.logits[0, mask_index].argmax(dim=-1)
+predicted_token = tokenizer.convert_ids_to_tokens(predicted_id.tolist())[0]
+print(f"Predicted token at mask: {predicted_token}")
+# => Predicted token at mask: C
+```