3.1.3

• Improvements to model build process compute time and efficiency
• Model calibration reported at build time

3.1.2

This version incorporates AutoML into QSARtuna for automated model rebuilding. See the Documentation and README for more details.

3.1.1

-AmorProt and MAPC descriptors as co-variate auxiliary descriptors

• MAPC and Amorprot fingerprints added
• Bug fixes
• Precomputed descriptors inference improvements

3.1.0

This release has bug fixes and stability improvements.

PathFP fingerprints added
KNN algorithms added
ZScales descriptors and co-variate auxiliary descriptors
PCM support and peptide-protein modelling support
Precomputed descriptors inference improvements
ChemProp MPS support

3.0.0.1

QPTUNA was renamed to QSARtuna to avoid confusion with the original Optuna OSS
qsartuna-3.0.0.1.tar.gz

3.0.0

Uncertainty estimation, explainability, model calibration, ChemProp and more new functionailities

2.4.1

This is the first public release of Qptuna.