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Dependencies
- scikit-learn >=1.7.1
- selfies >=2.2.0
- stk >=2025.7.17.0
- torch >=2.8.0
- torch-cluster >=1.6.3
- torch-geometric >=2.6.1
- torch-scatter >=2.1.2
- torch-sparse >=0.6.18
- torch-spline-conv >=1.2.2
- transformers >=4.55.0