Update requirements.txt

requirements.txt

@@ -1,42 +1,56 @@
-# --- Torch CPU (explicit wheels) ---
---index-url https://pypi.org/simple
---extra-index-url https://download.pytorch.org/whl/cpu
-torch==2.1.0+cpu
-torchvision==0.16.0+cpu
-torchaudio==2.1.0+cpu
+# ------------------------------------------------------------
+# PyTorch (CPU-only) — use official PyTorch CPU wheel index
+# ------------------------------------------------------------
+--index-url https://download.pytorch.org/whl/cpu
+torch==2.2.1
+torchvision==0.17.1
+torchaudio==2.2.1
 
-# --- PyG wheels MUST match torch version above ---
--f https://data.pyg.org/whl/torch-2.1.0+cpu.html
-pyg-lib
-torch-scatter
-torch-sparse
-torch-cluster
-torch-spline-conv
-torch-geometric
+# ------------------------------------------------------------
+# PyTorch Geometric (PyG)
+# IMPORTANT: Pin compiled ops to the exact wheels for torch 2.2.x CPU
+# See: https://data.pyg.org/whl/torch-2.2.1+cpu.html
+# ------------------------------------------------------------
+-f https://data.pyg.org/whl/torch-2.2.1+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
 
-numpy==1.26.4
+# ------------------------------------------------------------
+# Core scientific 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
 datasets>=2.18
 sentencepiece>=0.1.99
 tiktoken>=0.6.0
 huggingface_hub>=0.20.0
-openai>=1.6.0
-langchain>=0.2.0
-langchain-community>=0.2.0
-langchain-openai>=0.1.0
-langchain-text-splitters>=0.2.0
-chromadb>=0.5.0
+safetensors>=0.4.0
+
+# ------------------------------------------------------------
+# App + tooling
+# ------------------------------------------------------------
+gradio>=4.0
 requests>=2.31
 beautifulsoup4>=4.12
-tqdm>=4.66
-
-rdkit-pypi==2022.9.5
-
 matplotlib>=3.7
 plotly>=5.18
-gradio>=4.0
-joblib>=1.3
 selfies>=2.1
-networkx>=3.2
+
+# Needed because your app imports: from dotenv import load_dotenv
+python-dotenv>=1.0.0
+
+# Chemistry
+rdkit