Exact Tanimoto Kernel Gaussian Processes
Project description
Tanimoto GP
A small library for Tanimoto kernel Gaussian processes over molecules.
For a minimal running example, see examples/logp_regression.py.
Installation
pip install tanimoto-gp
Development
# Install all deps (including dev group)
uv sync
# Install pre-commit hooks
uv run pre-commit install
# Run tests
uv run pytest
List of possible improvements
- Cache the cholesky factorization of kernel matrix to avoid repeatedly computing this in BO
Release history Release notifications | RSS feed
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