.gitignore
README.md
pyproject.toml
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.github/workflows/ci.yml
chemprop_contrib/__init__.py
chemprop_contrib.egg-info/PKG-INFO
chemprop_contrib.egg-info/SOURCES.txt
chemprop_contrib.egg-info/dependency_links.txt
chemprop_contrib.egg-info/entry_points.txt
chemprop_contrib.egg-info/requires.txt
chemprop_contrib.egg-info/top_level.txt
chemprop_contrib/mcp/LICENSE
chemprop_contrib/mcp/README.md
chemprop_contrib/mcp/__init__.py
chemprop_contrib/mcp/_cli.py
chemprop_contrib/mcp/args.py
chemprop_contrib/mcp/server.py
chemprop_contrib/mcp/test_mcp.py
chemprop_contrib/mcp/utils.py
chemprop_contrib/mcp/uv.lock
chemprop_contrib/mcp/demo/.gitignore
chemprop_contrib/mcp/demo/README.md
chemprop_contrib/mcp/demo/baseline_and_llm_opt_conversation.txt
chemprop_contrib/mcp/demo/chemprop_mcp_demo.mp4
chemprop_contrib/mcp/demo/parity.py
chemprop_contrib/mcp/demo/prepare_data.py
chemprop_contrib/mcp/demo/baseline/config.toml
chemprop_contrib/mcp/demo/baseline/parity.png
chemprop_contrib/mcp/demo/llm_opt/parity.png
chemprop_contrib/mcp/demo/optuna/parity.png
chemprop_contrib/mcp/demo/optuna/run.sh
chemprop_contrib/mcp/tools/__init__.py
chemprop_contrib/mcp/tools/convert.py
chemprop_contrib/mcp/tools/fingerprint.py
chemprop_contrib/mcp/tools/hpopt.py
chemprop_contrib/mcp/tools/predict.py
chemprop_contrib/mcp/tools/train.py
chemprop_contrib/moe_regressor/LICENSE
chemprop_contrib/moe_regressor/README.md
chemprop_contrib/moe_regressor/__init__.py
chemprop_contrib/moe_regressor/expert_mixture_ffn.py
chemprop_contrib/moe_regressor/test_expert_mixture_ffn.py