Merge branch 'main' of https://huggingface.co/spaces/ml-jku/tox21_gin_classifier

README.md

@@ -9,11 +9,14 @@ license: cc-by-nc-4.0
 short_description: Graph Isomorphism Network Baseline Classifier for Tox21
 ---
 
-# Tox21 Graph Isomorphism Network Classifier
+# Tox21 Graph Isomorphism Network (GIN) Classifier
 
 This repository hosts a Hugging Face Space that provides an examplary API for submitting models to the [Tox21 Leaderboard](https://huggingface.co/spaces/ml-jku/tox21_leaderboard).
 
-In this example, we trained a GIN classifier on the Tox21 targets and saved the trained model in the `checkpoints/` folder.
+Here a [Graph Isomorphism Network(GIN)](https://arxiv.org/abs/1810.00826) is trained on the Tox21 dataset, and the trained models are provided for 
+inference. Model input is a SMILES string of the small molecule, and the output are 12 numeric values for 
+each of the toxic effects of the Tox21 dataset. 
+
 
 **Important:** For leaderboard submission, your Space needs to include training code. The file `train.py` should train the model using the config specified inside the `config/` folder and save the final model parameters into a file inside the `checkpoints/` folder. The model should be trained using the [Tox21_dataset](https://huggingface.co/datasets/ml-jku/tox21) provided on Hugging Face. The datasets can be loaded like this:
 ```python

app.py

@@ -37,7 +37,7 @@ def root():
             "/healthz": "GET - Health check",
             "/predict": "POST - Predict toxicity for SMILES",
         },
-        "usage": "Send POST to /predict with {'smiles': ['your_smiles_here']} and Authorization header",
+        "usage": "Send POST to /predict with {'smiles': ['your_smiles_here']}",
     }
 
 
@@ -46,7 +46,6 @@ def metadata():
     return {
         "name": "Tox21 GIN Classifier",
         "version": "0.1.0",
-        "max_batch_size": 256,
         "tox_endpoints": [
             "NR-AR",
             "NR-AR-LBD",
@@ -74,5 +73,5 @@ def predict(request: Request):
     predictions = predict_func(request.smiles)
     return {
         "predictions": predictions,
-        "model_info": {"name": "Tox21 GIN Classifier", "version": "0.1.0"},
+        "model_info": {"name": "Tox21 GIN classifier", "version": "0.1.0"},
     }