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requirements.txt

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+# Core Deep Learning
+torch>=2.0.0
+torch-geometric>=2.4.0
+e3nn>=0.5.1
+numpy>=1.24.0
+scipy>=1.10.0
+
+# Data Processing & Chemistry
+datasets>=2.14.0
+rdkit>=2023.3.1
+ase>=3.22.0
+
+# Visualization
+gradio>=4.0.0
+matplotlib>=3.7.0
+seaborn>=0.12.0
+plotly>=5.14.0
+scipy>=1.10.0
+scikit-learn>=1.3.0
+gradio_molecule3d 
+rdkit>=2023.0.0
+
+# Experiment Tracking
+wandb>=0.15.0
+tensorboard>=2.13.0
+
+# Development & Testing
+pytest>=7.3.0
+pytest-cov>=4.1.0
+black>=23.3.0
+flake8>=6.0.0
+mypy>=1.3.0
+
+# Utilities
+tqdm>=4.65.0
+pyyaml>=6.0
+dataclasses-json>=0.5.9