Bofire

What's Changed
* Classification surrogates by gmancino in https://github.com/experimental-design/bofire/pull/297
* Automatic Hyperparameter Optimization for Mixed GPs by jduerholt in https://github.com/experimental-design/bofire/pull/357
* Add Task Feature by jduerholt in https://github.com/experimental-design/bofire/pull/360
* Refactoring of stepwise strategies and introduction of transforms by bertiqwerty in https://github.com/experimental-design/bofire/pull/355, https://github.com/experimental-design/bofire/pull/365 and https://github.com/experimental-design/bofire/pull/363
* User guide for surrogates by niklaswulkow in https://github.com/experimental-design/bofire/pull/370 and https://github.com/experimental-design/bofire/pull/371
* Implement ENTMOOT in Bofire by TobyBoyne in https://github.com/experimental-design/bofire/pull/278
* Make `batch_limit` and `maxiter` configurable by jduerholt in https://github.com/experimental-design/bofire/pull/380
* LinearDeterministicSurrogate by jduerholt in https://github.com/experimental-design/bofire/pull/385

New Contributors
* niklaswulkow made their first contribution in https://github.com/experimental-design/bofire/pull/370
* TobyBoyne made their first contribution in https://github.com/experimental-design/bofire/pull/278

**Full Changelog**: https://github.com/experimental-design/bofire/compare/v0.0.11...v.0.0.12

What's Changed
* LSR-BO by jduerholt in https://github.com/experimental-design/bofire/pull/338
* Add mixed tanimoto gp surrogate by xxEthene in https://github.com/experimental-design/bofire/pull/318
* Refactor random strategy by jduerholt in https://github.com/experimental-design/bofire/pull/347
* Multilinear constraint by jduerholt in https://github.com/experimental-design/bofire/pull/348

New Contributors
* xxEthene made their first contribution in https://github.com/experimental-design/bofire/pull/318

**Full Changelog**: https://github.com/experimental-design/bofire/compare/v0.0.10...v0.0.11

What's Changed
* experiments and candidates can be None by bertiqwerty in https://github.com/experimental-design/bofire/pull/311
* Interpoint Constraints by jduerholt in https://github.com/experimental-design/bofire/pull/313
* gp output scaler by simonsung06 in https://github.com/experimental-design/bofire/pull/309
* Botorch 0.9.5 by jduerholt in https://github.com/experimental-design/bofire/pull/317
* DoE: Fix bug if fixed_experiments contain columns that are not in domain by dlinzner-bcs in https://github.com/experimental-design/bofire/pull/321
* Seed handling for Sampling by jduerholt in https://github.com/experimental-design/bofire/pull/323
* batch constraints for DoE and __call__ for interpointEqualityConstraint by Osburg in https://github.com/experimental-design/bofire/pull/322
* Refactor test suite for data models by jduerholt in https://github.com/experimental-design/bofire/pull/327
* Tests for base.py by jduerholt in https://github.com/experimental-design/bofire/pull/329
* Add noise prior by jkeupp in https://github.com/experimental-design/bofire/pull/326
* Tests for CategoricalInput by jduerholt in https://github.com/experimental-design/bofire/pull/330
* Compatibility PR for Formulaic 1.0.1 by jduerholt in https://github.com/experimental-design/bofire/pull/332
* Universal constraint sampler by Osburg in https://github.com/experimental-design/bofire/pull/328
* pydantic 2 - migration by bertiqwerty in https://github.com/experimental-design/bofire/pull/279


**Full Changelog**: https://github.com/experimental-design/bofire/compare/v0.0.8...v0.0.10

What's Changed
* Interpoint constraints available both as data model and implemented in the `PolytopeSampler` by jduerholt in https://github.com/experimental-design/bofire/pull/313
* Configurable output scalers for all surrogates by simonsung06 in https://github.com/experimental-design/bofire/pull/309

**Full Changelog**: https://github.com/experimental-design/bofire/compare/v0.0.8...v0.0.9

What's Changed
* Fix number of experiments condition for zero experiments by jduerholt in https://github.com/experimental-design/bofire/pull/266
* Smaller model dumps by jduerholt in https://github.com/experimental-design/bofire/pull/267
* Added outlier detection tutorial by swagataroy123 in https://github.com/experimental-design/bofire/pull/262
* Add generic benchmark module by jduerholt in https://github.com/experimental-design/bofire/pull/269
* Add log single-objective ACQFs by jduerholt in https://github.com/experimental-design/bofire/pull/271
* Bayesian optimization over molecules by swagataroy123 in https://github.com/experimental-design/bofire/pull/268
* Change random seed behavior by jduerholt in https://github.com/experimental-design/bofire/pull/276
* Sync the output of surrogate.predict and strategy.predict by jduerholt in https://github.com/experimental-design/bofire/pull/282
* Fix infeasible cost calculation for categorical inputs by jduerholt in https://github.com/experimental-design/bofire/pull/281
* Refactor get acquisition in SOBO strategies and adapt to new way of handling constraints by gmancino in https://github.com/experimental-design/bofire/pull/275
* Feature/experiment validation by jduerholt in https://github.com/experimental-design/bofire/pull/289
* Implement possibility to run hyperparameter opts in the strategy by jduerholt in https://github.com/experimental-design/bofire/pull/287
* Refactor the candidates/experiments validators. by jduerholt in https://github.com/experimental-design/bofire/pull/291
* Add possibility to compute feature importance over the lengthscales in a SingleTaskGPSurrogate by jduerholt in https://github.com/experimental-design/bofire/pull/293
* Fix for categorical features that are fixed in fully categorical BO by simonsung06 in https://github.com/experimental-design/bofire/pull/295
* Mapping happens outside of runner by bertiqwerty in https://github.com/experimental-design/bofire/pull/296
* Add polynomial kernel by dlinzner-bcs in https://github.com/experimental-design/bofire/pull/298
* 286 add surrogate models that can extrapolate by dlinzner-bcs in https://github.com/experimental-design/bofire/pull/299
* Iterative branch and bound by dlinzner-bcs in https://github.com/experimental-design/bofire/pull/302
* Updated rdkit fragment/descriptor list by simonsung06 in https://github.com/experimental-design/bofire/pull/306
* Allow for max_active=(variables in constraint) in n_choose_k_constraints_as_bounds() by Osburg in https://github.com/experimental-design/bofire/pull/304
* Add output_scaler to mlp by simonsung06 in https://github.com/experimental-design/bofire/pull/305
* Add multi-objective log ACQFs by jduerholt in https://github.com/experimental-design/bofire/pull/308

New Contributors
* gmancino made their first contribution in https://github.com/experimental-design/bofire/pull/275

**Full Changelog**: https://github.com/experimental-design/bofire/compare/v0.0.7...v0.0.8

This release includes a BoFire version which requires BoTorch 0.9.2. In addition the following things are new:

What's Changed
* relaxing error to a warning by ufukguenes in https://github.com/experimental-design/bofire/pull/257
* Outlier detection in predictive strategies by swagataroy123 in https://github.com/experimental-design/bofire/pull/235
* added calibration metric by swagataroy123 in https://github.com/experimental-design/bofire/pull/253
* `CategoricalMolecularFeature` by jduerholt in https://github.com/experimental-design/bofire/pull/260
* Fix for to and from categorical variable encoding by simonsung06 in https://github.com/experimental-design/bofire/pull/261
* DoE for categorical features by ufukguenes in https://github.com/experimental-design/bofire/pull/259
* stratified kfold for cv by simonsung06 in https://github.com/experimental-design/bofire/pull/263
* Make compatible with latest botorch release and main branch by jduerholt in https://github.com/experimental-design/bofire/pull/265

New Contributors
* ufukguenes made their first contribution in https://github.com/experimental-design/bofire/pull/257

**Full Changelog**: https://github.com/experimental-design/bofire/compare/v0.0.6...v0.0.7