Bayesian Optimization and Design of Experiments
AdditiveKernel
, LinearKernel
, MaternKernel
, PeriodicKernel
,
PiecewisePolynomialKernel
, PolynomialKernel
, ProductKernel
, RBFKernel
,
RFFKernel
, RQKernel
, ScaleKernel
classesKernelFactory
protocol enabling context-dependent construction of kernelsGaussianProcessSurrogate
hypothesis
strategies and roundtrip test for kernels, constraints, objectives,
priors and acquisition functionsqSR
, qNEI
, LogEI
, qLogEI
, qLogNEI
GammaPrior
, HalfCauchyPrior
, NormalPrior
, HalfNormalPrior
, LogNormalPrior
and SmoothedBoxPrior
classesmypy
for search space and objectivesacquisition
subpackagesimulation
subpackagegaussian_process
subpackageacquisition_function_cls
constructor parameter renamed to acquisition_function
torch
, gpytorch
and botorch
are lazy-loaded for improved startup timeBAYBE_NUMPY_USE_SINGLE_PRECISION
and
BAYBE_TORCH_USE_SINGLE_PRECISION
to enforce single point precision usagemodel_params
attribute from Surrogate
base class, GaussianProcessSurrogate
and
CustomONNXSurrogate
requests
packagen_task_params
now evaluates to 1 if task_idx == 0
ignore
mode when lookup dataframe contains duplicate
parameter configurationsMATCH
modeclosest_element
now works for array-like input of all kindstype
field_target(s)
attributes of Objectives
are now de-/serialized without leading
underscore to support user-friendly serialization stringsbaybe.objective.Objective
class has been replaced with
SingleTargetObjective
and DesirabilityObjective
acquisition_function_cls
constructor parameter for BayesianRecommender
VarUCB
and qVarUCB
acquisition functionsBayBE
classbaybe.surrogate
modulebaybe.targets.Objective
classbaybe.strategies.Strategy
classtorch
in surrogates by @rjavadi in https://github.com/emdgroup/baybe/pull/165
model_params
where unnecessary by @AdrianSosic in https://github.com/emdgroup/baybe/pull/204
torch
lazy loading by @AdrianSosic in https://github.com/emdgroup/baybe/pull/206
simulation
subpackage by @AdrianSosic in https://github.com/emdgroup/baybe/pull/210
ScaleKernel
by @AVHopp in https://github.com/emdgroup/baybe/pull/221
requests
by @Scienfitz in https://github.com/emdgroup/baybe/pull/240
Full Changelog: https://github.com/emdgroup/baybe/compare/0.8.2...0.9.0
pyupgrade
pre-commit hook__str__
representation of objective and targetspd.DataFrame
constructorsonnx
version to fix vulnerabilityfit_gpytorch_mll_torch
with fit_gpytorch_mll
telemetry
dependency is no longer a group (enables Poetry installation)Full Changelog: https://github.com/emdgroup/baybe/compare/0.8.1...0.8.2
__str__
representation of campaignfrom_simplex
constructor now also takes and applies optional constraintsmordred
dependency by mordredcommunity
SearchSpace
s now use ndarray
instead of Tensor
from_simplex
now efficiently validated in Campaign.validate_config
from_simplex
with constraints by @Scienfitz in https://github.com/emdgroup/baybe/pull/159
from_simplex
validation by @Scienfitz in https://github.com/emdgroup/baybe/pull/166
Full Changelog: https://github.com/emdgroup/baybe/compare/0.8.0...0.8.1
>=0.9.3
Full Changelog: https://github.com/emdgroup/baybe/compare/0.7.4...0.8.0
ContinuousParameter
base classBAYBE_CACHE_DIR
that can customize the disk cache directory
or turn off disk caching entirelySubspaceDiscrete.from_simplex
__str__
representation of search spacespretty_print_df
function for printing shortened versions of dataframesmypy
for recommendersRecommender
s now share their core logic via their base classMetaRecommender
's and part of the recommenders.meta
moduleRecommender
's are now called PureRecommender
's and part of the recommenders.pure
modulestrategy
keyword of Campaign
renamed to recommender
NaiveHybridRecommender
renamed to NaiveHybridSpaceRecommender
TwoPhaseStrategy
SequentialStrategy
StreamingSequentialStrategy
ContinuousParameter
base class by @AdrianSosic in https://github.com/emdgroup/baybe/pull/132
Full Changelog: https://github.com/emdgroup/baybe/compare/0.7.3...0.7.4
mypy
for campaign, constraints and telemetryRecommenderProtocol
as common interface for Strategy
and Recommender
SubspaceDiscrete.from_simplex
convenience constructorbaybe.utils
no longer possibleutils.numeric
to utils.numerical
chem
dependencies are lazily imported, improving startup timeCampaign
attributes that should be privateTaskParameter
s no longer disappear from computational representation when the
search space contains only one task parameter valuebaybe
import from environments containing only core dependencies caused by
eagerly loading chem
dependenciestox
coretest
now uses correct environment and skips unavailable testschem
dependenciesnumerical_measurements_must_be_within_tolerance
to the Campaign
constructor is no longer supported. Instead, Campaign.add_measurements
now
takes an additional parameter to control the behavior.batch_quantity
replaced with batch_size
allow_repeated_recommendations
and allow_recommending_already_measured
are now
attributes of Recommender
and no longer attributes of Strategy
SubstanceParameter
from basic serialization example by @AdrianSosic in https://github.com/emdgroup/baybe/pull/122
SubspaceDiscrete.from_simplex
convenience constructor by @AdrianSosic in https://github.com/emdgroup/baybe/pull/117
Full Changelog: https://github.com/emdgroup/baybe/compare/0.7.2...0.7.3
mypy
for targets and intervalshypothesis
strategies and roundtrip tests for targets, intervals, and dataframesconstructor
fieldSearchSpace.from_dataframe
convenience constructorbounds_transform_func
target attribute to transformation
Interval.is_bounded
now implements the mathematical definition of boundednessDiscreteCustomConstraint
validator now expects dataframe instead of seriesignore_example
flag builds but does not execute examples when building documentationtolerance
argument in constraints user guideInterval
s can now also be deserialized from a bounds iterableSubspaceDiscrete
and SubspaceContinuous
now have de-/serialization methodsInterval.is_finite
replaced with Interval.is_bounded
searchspace
field must be provided with an optional
constructor
entry.Full Changelog: https://github.com/emdgroup/baybe/compare/0.7.1...0.7.2
Full Changelog: https://github.com/emdgroup/baybe/compare/0.7.0...0.7.1
--force
option for building the documentation despite errorstox -e docs
calls--debug
flag for documentation buildingFull Changelog: https://github.com/emdgroup/baybe/compare/0.6.1...0.7.0
Test release.