Conformal Calibration

What's Changed

• new split per molecular weight by @soulios in #456
• Specify license for Chemprop logos by @mliu49 in #461
• Add todo.md by @davidegraff in #492
• Update authors list in license file and alphabetically sort by @cjmcgill in #532
• update authors in LICENSE and setup files for v1 by @kevingreenman in #533
• Fix Transpose bug in Inequality Regression by @cjmcgill in #308
• Add Dirichlet Evidential Uncertainty Quantification by @cjmcgill in #423
• New metrics by @soulios in #542
• Updating README with ADMET-AI details by @swansonk14 in #554
• Improve error message when gilbrat is needed. by @KnathanM in #569
• limit chempropv1 python version to 3.7, 3.8 only by @JacksonBurns in #618
• Add a CITATIONS.bib by @JacksonBurns in #627
• Limit Maximum Allowed flask Version in v1 by @JacksonBurns in #628
• move num_unc_tasks definition to ensure always defined by @kevingreenman in #632
• Switching np.mean to np.nanmean to handle NaN metrics by @swansonk14 in #453
• Fix the dtype for targets of different sizes by @shihchengli in #638
• Add setters for atom and bond constraints by @shihchengli in #637
• switch v1 readthedocs build from conda to mamba by @kevingreenman in #660
• Fix v1 docs theme by @kevingreenman in #669
• Conformal Calibration by @danielxu9393 in #304
• add note on feature releases and instructions for ssl+ddp by @JacksonBurns in #685
• remove unnecessary argument for reshape function by @shihchengli in #671
• Fix atom/bond property prediction with atom-mapped SMILES and target classification by @shihchengli in #673
• Pass num_workers to MoleculeDataLoader during interpretation by @kevingreenman in #691
• conformal quantile prediction bug fix by @shihchengli in #693

New Contributors

• @soulios made their first contribution in #456
• @danielxu9393 made their first contribution in #304

Full Changelog: v1.6.1...v1.7.0