requirements.txt

--index-url https://pypi.org/simple
--extra-index-url https://download.pytorch.org/whl/cpu

# --- PyTorch CPU (explicit +cpu is safest on Spaces) ---
torch==2.2.0+cpu
torchvision==0.17.0+cpu
torchaudio==2.2.0+cpu

# --- PyG wheels matched to torch 2.2.0 CPU ---
-f https://data.pyg.org/whl/torch-2.2.0+cpu.html
pyg-lib==0.4.0
torch-scatter==2.1.2
torch-sparse==0.6.18
torch-cluster==1.6.3
torch-spline-conv==1.2.2
torch-geometric==2.5.3

# --- Core stack ---
numpy>=1.24
pandas>=2.0
scikit-learn>=1.3
networkx>=3.2
joblib>=1.3
tqdm>=4.66

# --- HF / NLP ---
transformers==4.39.3
datasets>=2.18
sentencepiece>=0.1.99
tiktoken>=0.6.0
huggingface_hub>=0.20.0
safetensors>=0.4.0

# --- App ---
gradio>=4.0
openai>=1.0.0
requests>=2.31
beautifulsoup4>=4.12
matplotlib>=3.7
plotly>=5.18
selfies>=2.1
python-dotenv>=1.0.0

# --- Chemistry ---
rdkit