Installation¶

From PyPI¶

pip install gloss-opt

The distribution name on PyPI is gloss-opt (the bare gloss name was already taken by an unrelated project), but the Python import name is still gloss:

from gloss import GLOSS

Optional extras¶

Extra	Adds	Use when
`gloss-opt[nn]`	`torch`	You want the neural-net surrogate backend
`gloss-opt[ml]`	`xgboost`, `lightgbm`	You want gradient-boosted surrogates
`gloss-opt[all]`	All of the above	You want every surrogate available
`gloss-opt[dev]`	`pytest`, `build`, `twine`	Developing GLOSS itself

pip install "gloss-opt[all]"

From source¶

git clone https://github.com/zbc0315/gloss.git
cd gloss
pip install -e ".[all]"

Requirements¶

Python ≥ 3.9
Core dependencies: numpy, scipy, scikit-learn
Optional: torch (NN), xgboost, lightgbm (ML), rdkit (for the benchmark molecular features)

Verify¶

python -c "import gloss; print(gloss.__version__)"