3f04a380d8
Make wrapped torsion loss mandatory, add configurable train-loss early stopping controls, and log new architecture/loss attempts; latest geodesic run improves mean_rmsd_100 to 2.429895 for mainline integration. Made-with: Cursor
35 lines
1.3 KiB
TOML
35 lines
1.3 KiB
TOML
[build-system]
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requires = ["setuptools>=79", "wheel"]
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build-backend = "setuptools.build_meta"
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[project]
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name = "ai-rfm"
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version = "0.1.0"
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description = "RFM overfitting playground with strict performance gating."
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readme = "README.md"
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requires-python = ">=3.10,<3.11"
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dependencies = [
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"rdkit>=2024.9.5",
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"torch @ https://download.pytorch.org/whl/cu126/torch-2.7.1%2Bcu126-cp310-cp310-manylinux_2_28_x86_64.whl",
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"pyg_lib @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/pyg_lib-0.4.0%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-scatter @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_scatter-2.1.2%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-sparse @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_sparse-0.6.18%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-cluster @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_cluster-1.6.3%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-spline-conv @ https://data.pyg.org/whl/torch-2.7.0%2Bcu126/torch_spline_conv-1.2.2%2Bpt27cu126-cp310-cp310-linux_x86_64.whl",
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"torch-geometric==2.6.1",
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]
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[dependency-groups]
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dev = [
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"pre-commit>=3.8.0",
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"pytest>=8.3.4",
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"pytest-cov>=6.1.1",
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]
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[tool.uv]
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default-groups = ["dev"]
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cache-keys = [{ file = "pyproject.toml" }]
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[tool.setuptools]
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packages = []
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