diff --git a/latest/_sources/examples/Backtesting/multi_target.md.txt b/latest/_sources/examples/Backtesting/multi_target.md.txt index 589b2a629..8dec211d8 100644 --- a/latest/_sources/examples/Backtesting/multi_target.md.txt +++ b/latest/_sources/examples/Backtesting/multi_target.md.txt @@ -165,20 +165,20 @@ print(results) ``` Scenario Monte_Carlo_Run Iteration Num_Experiments Target_1_Measurements \ - 0 BayBE 0 0 1 [16.0] - 1 BayBE 0 1 2 [12.0] - 2 BayBE 1 0 1 [12.0] + 0 BayBE 0 0 1 [12.0] + 1 BayBE 0 1 2 [16.0] + 2 BayBE 1 0 1 [16.0] 3 BayBE 1 1 2 [16.0] Target_2_Measurements Target_1_IterBest Target_1_CumBest \ - 0 [511.0] 16.0 16.0 - 1 [287.0] 12.0 16.0 - 2 [287.0] 12.0 12.0 + 0 [287.0] 12.0 12.0 + 1 [511.0] 16.0 16.0 + 2 [511.0] 16.0 16.0 3 [511.0] 16.0 16.0 Target_2_IterBest Target_2_CumBest - 0 511.0 511.0 - 1 287.0 287.0 - 2 287.0 287.0 - 3 511.0 287.0 + 0 287.0 287.0 + 1 511.0 287.0 + 2 511.0 511.0 + 3 511.0 511.0 diff --git a/latest/_sources/examples/Basics/campaign.md.txt b/latest/_sources/examples/Basics/campaign.md.txt index 5d6e9579c..e53a7a8e2 100644 --- a/latest/_sources/examples/Basics/campaign.md.txt +++ b/latest/_sources/examples/Basics/campaign.md.txt @@ -119,13 +119,9 @@ print(recommendation) Recommended measurements with batch_size = 2: - Solvent Base Ligand \ - 191 Butyornitrile Potassium pivalate (t-Bu)PhCPhos - 401 p-Xylene Potassium acetate Di-tert-butylphenylphosphine - - Temperature Concentration - 191 90.0 0.153 - 401 105.0 0.153 + Solvent Base Ligand Temperature Concentration + 368 p-Xylene Cesium pivalate BrettPhos 120.0 0.153 + 406 p-Xylene Potassium pivalate (t-Bu)PhCPhos 90.0 0.100 Adding target values is done by creating a new column in the `recommendation` @@ -143,13 +139,13 @@ print(recommendation) Recommended experiments with fake measured values: - Solvent Base Ligand \ - 191 Butyornitrile Potassium pivalate (t-Bu)PhCPhos - 401 p-Xylene Potassium acetate Di-tert-butylphenylphosphine + Solvent Base Ligand Temperature Concentration \ + 368 p-Xylene Cesium pivalate BrettPhos 120.0 0.153 + 406 p-Xylene Potassium pivalate (t-Bu)PhCPhos 90.0 0.100 - Temperature Concentration yield - 191 90.0 0.153 15.952156 - 401 105.0 0.153 5.471604 + yield + 368 5.951013 + 406 0.730310 diff --git a/latest/_sources/examples/Basics/recommenders.md.txt b/latest/_sources/examples/Basics/recommenders.md.txt index 1d6836dc3..a3bd995e7 100644 --- a/latest/_sources/examples/Basics/recommenders.md.txt +++ b/latest/_sources/examples/Basics/recommenders.md.txt @@ -113,11 +113,11 @@ Note that the availability of the acquisition functions might depend on the - If a larger value is chosen, only those that allow batching. That is, 'q'-variants of the acquisition functions must be chosen. -The default he acquisition function is q-Expected Improvement. +The default acquisition function is q-Log Expected Improvement. ```python -ACQ_FUNCTION = "qEI" +ACQ_FUNCTION = "qLogEI" ``` ## Other parameters @@ -169,7 +169,7 @@ print(recommender) GaussianProcessSurrogate Supports Transfer Learning: True Kernel factory: DefaultKernelFactory() - Acquisition function: qExpectedImprovement() + Acquisition function: qLogExpectedImprovement() Compatibility: SearchSpaceType.HYBRID Sequential continuous: False Hybrid sampler: None @@ -266,10 +266,15 @@ print(recommendation) Recommended experiments: - Solvent Base Ligand Temperature Concentration - 12 Butyl Ester Cesium acetate BrettPhos 105.0 0.057 - 248 DMAc Cesium pivalate (t-Bu)PhCPhos 105.0 0.153 - 44 Butyl Ester Cesium pivalate BrettPhos 120.0 0.153 + Solvent Base Ligand Temperature \ + 55 Butyl Ester Potassium acetate (t-Bu)PhCPhos 90.0 + 48 Butyl Ester Cesium pivalate Di-tert-butylphenylphosphine 105.0 + 4 Butyl Ester Cesium acetate (t-Bu)PhCPhos 105.0 + + Concentration + 55 0.100 + 48 0.057 + 4 0.100 @@ -282,15 +287,15 @@ print(recommendation) Recommended experiments with fake measured values: - Solvent Base Ligand Temperature Concentration \ - 12 Butyl Ester Cesium acetate BrettPhos 105.0 0.057 - 248 DMAc Cesium pivalate (t-Bu)PhCPhos 105.0 0.153 - 44 Butyl Ester Cesium pivalate BrettPhos 120.0 0.153 + Solvent Base Ligand Temperature \ + 55 Butyl Ester Potassium acetate (t-Bu)PhCPhos 90.0 + 48 Butyl Ester Cesium pivalate Di-tert-butylphenylphosphine 105.0 + 4 Butyl Ester Cesium acetate (t-Bu)PhCPhos 105.0 - yield - 12 4.081841 - 248 27.981630 - 44 29.246986 + Concentration yield + 55 0.100 26.268857 + 48 0.057 24.724293 + 4 0.100 4.104348 diff --git a/latest/_sources/examples/Custom_Hooks/basics.md.txt b/latest/_sources/examples/Custom_Hooks/basics.md.txt index 739b1729f..51efae151 100644 --- a/latest/_sources/examples/Custom_Hooks/basics.md.txt +++ b/latest/_sources/examples/Custom_Hooks/basics.md.txt @@ -134,5 +134,5 @@ recommendation = recommender.recommend(batch_size=3, searchspace=searchspace) Recommender type: RandomRecommender Search space parameters: ['Concentration', 'Temperature'] - Consumed time of RandomRecommender: 0.0014761649999854853 + Consumed time of RandomRecommender: 0.0013269639999862193 diff --git a/latest/_sources/examples/Custom_Surrogates/custom_pretrained.md.txt b/latest/_sources/examples/Custom_Surrogates/custom_pretrained.md.txt index ccbf481d5..cb4631e47 100644 --- a/latest/_sources/examples/Custom_Surrogates/custom_pretrained.md.txt +++ b/latest/_sources/examples/Custom_Surrogates/custom_pretrained.md.txt @@ -619,7 +619,7 @@ print(recommendation) Recommendation from campaign: Pressure[bar] Temperature[degree_C] index - 29 10.0 200.0 + 1 1.0 111.111111 ## Using configuration instead diff --git a/latest/_sources/examples/Mixtures/traditional.md.txt b/latest/_sources/examples/Mixtures/traditional.md.txt index 1ce624fc0..27fba7769 100644 --- a/latest/_sources/examples/Mixtures/traditional.md.txt +++ b/latest/_sources/examples/Mixtures/traditional.md.txt @@ -128,16 +128,16 @@ print(recommendations) ``` Base1 Base2 PhaseAgent1 PhaseAgent2 Solvent1 Solvent2 - 0 3.353523 19.654822 3.075198 0.308224 70.384363 3.223869 - 1 19.206794 2.495087 0.482521 0.827357 48.007319 28.980922 - 2 4.651592 14.592150 1.003440 3.440816 21.447111 54.864891 - 3 16.840047 1.169069 1.786092 2.132389 38.980910 39.091494 - 4 1.158361 17.238409 1.814759 1.733210 64.007646 14.047616 - 5 7.169952 12.852353 1.432934 1.196504 51.845792 25.502465 - 6 9.625065 8.116284 0.465268 3.935533 29.916537 47.941313 - 7 18.263297 10.945888 1.893444 2.706125 21.220186 44.971059 - 8 18.409266 0.573198 2.593532 0.184949 7.360000 70.879055 - 9 10.165157 10.349447 0.472423 1.006329 60.845011 17.161633 + 0 15.424088 15.483034 1.774463 2.564607 1.349968 63.403840 + 1 9.867693 9.161113 1.225527 1.575317 23.809962 54.360388 + 2 16.482221 0.922183 0.326441 4.384775 25.064485 52.819894 + 3 15.196090 17.343875 2.031599 2.433644 35.685558 27.309234 + 4 5.760099 17.172176 3.143510 0.639543 63.155880 10.128793 + 5 0.288925 18.088352 1.196861 3.325168 65.415564 11.685130 + 6 11.550698 9.579842 2.939837 0.964550 55.966665 18.998407 + 7 17.989342 17.070881 1.537935 1.358417 27.655118 34.388307 + 8 6.481276 19.528859 3.575574 0.326208 67.406662 2.681421 + 9 12.008461 11.923639 3.728560 0.262943 56.609307 15.467091 Computing the respective row sums reveals the expected result: @@ -155,16 +155,16 @@ print(stats) ``` Total Total_Bases Total_Phase_Agents - 0 100.0 23.008345 3.383422 - 1 100.0 21.701881 1.309878 - 2 100.0 19.243742 4.444256 - 3 100.0 18.009115 3.918481 - 4 100.0 18.396769 3.547969 - 5 100.0 20.022305 2.629438 - 6 100.0 17.741350 4.400800 - 7 100.0 29.209186 4.599569 - 8 100.0 18.982463 2.778481 - 9 100.0 20.514604 1.478752 + 0 100.0 30.907122 4.339070 + 1 100.0 19.028806 2.800844 + 2 100.0 17.404405 4.711216 + 3 100.0 32.539965 4.465243 + 4 100.0 22.932275 3.783052 + 5 100.0 18.377278 4.522029 + 6 100.0 21.130540 3.904388 + 7 100.0 35.060224 2.896352 + 8 100.0 26.010135 3.901782 + 9 100.0 23.932099 3.991503 diff --git a/latest/_sources/examples/Multi_Target/desirability.md.txt b/latest/_sources/examples/Multi_Target/desirability.md.txt index 08b24e03a..4078fce71 100644 --- a/latest/_sources/examples/Multi_Target/desirability.md.txt +++ b/latest/_sources/examples/Multi_Target/desirability.md.txt @@ -250,22 +250,22 @@ for kIter in range(N_ITERATIONS): Recommended measurements with fake measured results: - Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 - 260 33 very good 3.0 -9.0 40.350076 82.947295 53.849382 - 266 33 very good 4.0 -3.0 76.706286 18.422049 53.322272 - 258 33 very good 2.0 -3.0 60.789399 17.429428 51.872360 + Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 + 0 22 OK 1.0 -9.0 17.270952 2.703781 52.480793 + 5 22 OK 2.0 -6.0 16.620479 93.643522 52.173002 + 167 33 OK 10.0 -1.0 17.370195 48.778035 53.109152 Internal measurement database with desirability values: - Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 \ - 0 33 very good 3.0 -9.0 40.350076 82.947295 53.849382 - 1 33 very good 4.0 -3.0 76.706286 18.422049 53.322272 - 2 33 very good 2.0 -3.0 60.789399 17.429428 51.872360 + Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 \ + 0 22 OK 1.0 -9.0 17.270952 2.703781 52.480793 + 1 22 OK 2.0 -6.0 16.620479 93.643522 52.173002 + 2 33 OK 10.0 -1.0 17.370195 48.778035 53.109152 BatchNr FitNr Desirability - 0 1 NaN 0.560920 - 1 1 NaN 0.797719 - 2 1 NaN 0.846092 + 0 1 NaN 0.759647 + 1 1 NaN 0.591884 + 2 1 NaN 0.631707 @@ -274,35 +274,29 @@ for kIter in range(N_ITERATIONS): Recommended measurements with fake measured results: - Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 \ - index - 226 33 very bad 1.0 -3.0 31.650155 32.789952 - 255 33 very good 1.0 -1.0 36.104211 3.972519 - 114 22 very good 1.0 -3.0 69.949865 10.936628 - - Target_3 - index - 226 53.987045 - 255 51.615686 - 114 56.968097 + Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 + index + 28 22 bad 1.0 -9.0 28.625872 0.258456 53.375854 + 8 22 OK 3.0 -9.0 20.756686 94.631213 54.952656 + 140 33 OK 1.0 -9.0 33.333648 15.662635 55.318242 Internal measurement database with desirability values: - Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 \ - 0 33 very good 3.0 -9.0 40.350076 82.947295 53.849382 - 1 33 very good 4.0 -3.0 76.706286 18.422049 53.322272 - 2 33 very good 2.0 -3.0 60.789399 17.429428 51.872360 - 3 33 very bad 1.0 -3.0 31.650155 32.789952 53.987045 - 4 33 very good 1.0 -1.0 36.104211 3.972519 51.615686 - 5 22 very good 1.0 -3.0 69.949865 10.936628 56.968097 + Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 \ + 0 22 OK 1.0 -9.0 17.270952 2.703781 52.480793 + 1 22 OK 2.0 -6.0 16.620479 93.643522 52.173002 + 2 33 OK 10.0 -1.0 17.370195 48.778035 53.109152 + 3 22 bad 1.0 -9.0 28.625872 0.258456 53.375854 + 4 22 OK 3.0 -9.0 20.756686 94.631213 54.952656 + 5 33 OK 1.0 -9.0 33.333648 15.662635 55.318242 BatchNr FitNr Desirability - 0 1 1.0 0.560920 - 1 1 1.0 0.797719 - 2 1 1.0 0.846092 - 3 2 NaN 0.634312 - 4 2 NaN 0.833742 - 5 2 NaN 0.545229 + 0 1 1.0 0.759647 + 1 1 1.0 0.591884 + 2 1 1.0 0.631707 + 3 2 NaN 0.734444 + 4 2 NaN 0.419615 + 5 2 NaN 0.576128 #### ITERATION 3 #### @@ -311,33 +305,33 @@ for kIter in range(N_ITERATIONS): Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 index - 24 22 OK 10.0 -9.0 3.674533 10.309492 53.890179 - 167 33 OK 10.0 -1.0 20.526413 99.662726 52.893602 - 31 22 bad 1.0 -1.0 58.593021 59.762472 52.403895 + 1 22 OK 1.0 -6.0 61.173270 35.158627 56.680576 + 165 33 OK 10.0 -6.0 6.509212 93.919595 56.238915 + 163 33 OK 8.0 -1.0 30.876283 79.154161 52.108587 Internal measurement database with desirability values: - Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 \ - 0 33 very good 3.0 -9.0 40.350076 82.947295 53.849382 - 1 33 very good 4.0 -3.0 76.706286 18.422049 53.322272 - 2 33 very good 2.0 -3.0 60.789399 17.429428 51.872360 - 3 33 very bad 1.0 -3.0 31.650155 32.789952 53.987045 - 4 33 very good 1.0 -1.0 36.104211 3.972519 51.615686 - 5 22 very good 1.0 -3.0 69.949865 10.936628 56.968097 - 6 22 OK 10.0 -9.0 3.674533 10.309492 53.890179 - 7 33 OK 10.0 -1.0 20.526413 99.662726 52.893602 - 8 22 bad 1.0 -1.0 58.593021 59.762472 52.403895 + Cat_1 Cat_2 Num_disc_1 Num_disc_2 Target_1 Target_2 Target_3 \ + 0 22 OK 1.0 -9.0 17.270952 2.703781 52.480793 + 1 22 OK 2.0 -6.0 16.620479 93.643522 52.173002 + 2 33 OK 10.0 -1.0 17.370195 48.778035 53.109152 + 3 22 bad 1.0 -9.0 28.625872 0.258456 53.375854 + 4 22 OK 3.0 -9.0 20.756686 94.631213 54.952656 + 5 33 OK 1.0 -9.0 33.333648 15.662635 55.318242 + 6 22 OK 1.0 -6.0 61.173270 35.158627 56.680576 + 7 33 OK 10.0 -6.0 6.509212 93.919595 56.238915 + 8 33 OK 8.0 -1.0 30.876283 79.154161 52.108587 BatchNr FitNr Desirability - 0 1 1.0 0.560920 - 1 1 1.0 0.797719 - 2 1 1.0 0.846092 - 3 2 2.0 0.634312 - 4 2 2.0 0.833742 - 5 2 2.0 0.545229 - 6 3 NaN 0.630036 - 7 3 NaN 0.549214 - 8 3 NaN 0.732174 + 0 1 1.0 0.759647 + 1 1 1.0 0.591884 + 2 1 1.0 0.631707 + 3 2 2.0 0.734444 + 4 2 2.0 0.419615 + 5 2 2.0 0.576128 + 6 3 NaN 0.497782 + 7 3 NaN 0.300641 + 8 3 NaN 0.652394 ## Addendum: Description of `transformation` functions diff --git a/latest/_sources/examples/Searchspaces/continuous_space_botorch_function.md.txt b/latest/_sources/examples/Searchspaces/continuous_space_botorch_function.md.txt index 634222be3..d884cdfc6 100644 --- a/latest/_sources/examples/Searchspaces/continuous_space_botorch_function.md.txt +++ b/latest/_sources/examples/Searchspaces/continuous_space_botorch_function.md.txt @@ -133,7 +133,7 @@ print(recommendation) Recommended experiments with measured values: x_1 x_2 x_3 x_4 Target - 0 -1.262618 3.514526 -0.866085 2.977682 57.747226 - 1 3.616407 -1.571995 -2.997078 -0.655423 76.998696 - 2 4.080725 -1.874735 0.558634 1.955366 48.221856 + 0 5.019620 -2.353346 2.288716 -2.004918 68.528705 + 1 0.026129 -2.967297 0.706187 1.865806 29.197501 + 2 -3.571491 0.780301 1.161809 -3.464889 78.330964 diff --git a/latest/_sources/examples/Searchspaces/continuous_space_custom_function.md.txt b/latest/_sources/examples/Searchspaces/continuous_space_custom_function.md.txt index 55819b4ca..32ae0a55e 100644 --- a/latest/_sources/examples/Searchspaces/continuous_space_custom_function.md.txt +++ b/latest/_sources/examples/Searchspaces/continuous_space_custom_function.md.txt @@ -123,7 +123,7 @@ print(recommendation) Recommended experiments with measured values: x_1 x_2 x_3 x_4 Target - 0 0.504134 0.399150 1.882305 -1.693912 6.825879 - 1 1.106643 -1.323515 -0.472720 1.765690 6.317474 - 2 1.327344 0.765187 -0.903415 -1.647991 5.879385 + 0 1.090092 1.690475 0.446202 -1.001200 5.247506 + 1 -0.319849 -0.155378 0.939458 1.088984 2.194914 + 2 1.360450 1.358037 -1.004247 1.310631 6.421354 diff --git a/latest/_sources/examples/Searchspaces/discrete_space.md.txt b/latest/_sources/examples/Searchspaces/discrete_space.md.txt index d1775c965..dd78ae387 100644 --- a/latest/_sources/examples/Searchspaces/discrete_space.md.txt +++ b/latest/_sources/examples/Searchspaces/discrete_space.md.txt @@ -158,8 +158,8 @@ print(recommendation) Recommended experiments with measured values: - x_1 x_2 x_3 x_4 Target - 48 -5.120000 5.12 -5.120000 -5.120000 115.698855 - 187 1.706667 5.12 1.706667 5.120000 89.053246 - 10 -5.120000 -5.12 1.706667 1.706667 89.053246 + x_1 x_2 x_3 x_4 Target + 22 -5.120000 -1.706667 -1.706667 1.706667 75.730442 + 5 -5.120000 -5.120000 -1.706667 -1.706667 89.053246 + 187 1.706667 5.120000 1.706667 5.120000 89.053246 diff --git a/latest/_sources/examples/Searchspaces/hybrid_space.md.txt b/latest/_sources/examples/Searchspaces/hybrid_space.md.txt index 711014cea..1f6d42a24 100644 --- a/latest/_sources/examples/Searchspaces/hybrid_space.md.txt +++ b/latest/_sources/examples/Searchspaces/hybrid_space.md.txt @@ -205,7 +205,7 @@ print(recommendation) Recommended experiments with measured values: x_1 x_2 x_3 x_4 x_5 x_6 Target - 16 0.00 5.12 0.00 -1.981100 2.844840 -4.142730 66.321525 - 5 -5.12 0.00 5.12 2.346828 -1.908385 1.429338 105.399437 - 6 -5.12 5.12 -5.12 -2.749081 -4.599875 1.416140 164.292091 + 10 0.00 -5.12 0.00 -0.203904 1.311253 -2.181600 62.176734 + 20 5.12 -5.12 5.12 -2.147161 -0.229926 2.585545 129.433097 + 14 0.00 0.00 5.12 -0.551382 4.728800 1.155669 88.151313 diff --git a/latest/examples/Backtesting/multi_target.html b/latest/examples/Backtesting/multi_target.html index 13545d4c0..9feef0825 100644 --- a/latest/examples/Backtesting/multi_target.html +++ b/latest/examples/Backtesting/multi_target.html @@ -1123,22 +1123,22 @@

Constructing a campaign and performing the simulation loop
  Scenario  Monte_Carlo_Run  Iteration  Num_Experiments Target_1_Measurements  \
-0    BayBE                0          0                1                [16.0]   
-1    BayBE                0          1                2                [12.0]   
-2    BayBE                1          0                1                [12.0]   
+0    BayBE                0          0                1                [12.0]   
+1    BayBE                0          1                2                [16.0]   
+2    BayBE                1          0                1                [16.0]   
 3    BayBE                1          1                2                [16.0]   
 
   Target_2_Measurements  Target_1_IterBest  Target_1_CumBest  \
-0               [511.0]               16.0              16.0   
-1               [287.0]               12.0              16.0   
-2               [287.0]               12.0              12.0   
+0               [287.0]               12.0              12.0   
+1               [511.0]               16.0              16.0   
+2               [511.0]               16.0              16.0   
 3               [511.0]               16.0              16.0   
 
    Target_2_IterBest  Target_2_CumBest  
-0              511.0             511.0  
-1              287.0             287.0  
-2              287.0             287.0  
-3              511.0             287.0  
+0              287.0             287.0  
+1              511.0             287.0  
+2              511.0             511.0  
+3              511.0             511.0
diff --git a/latest/examples/Basics/campaign.html b/latest/examples/Basics/campaign.html index 531553913..5b3f8bbaf 100644 --- a/latest/examples/Basics/campaign.html +++ b/latest/examples/Basics/campaign.html @@ -1086,13 +1086,9 @@

Getting a recommendation and adding measurements
Recommended measurements with batch_size = 2: 
-           Solvent                Base                        Ligand  \
-191  Butyornitrile  Potassium pivalate                 (t-Bu)PhCPhos   
-401       p-Xylene   Potassium acetate  Di-tert-butylphenylphosphine   
-
-     Temperature  Concentration  
-191         90.0          0.153  
-401        105.0          0.153  
+      Solvent                Base         Ligand  Temperature  Concentration
+368  p-Xylene     Cesium pivalate      BrettPhos        120.0          0.153
+406  p-Xylene  Potassium pivalate  (t-Bu)PhCPhos         90.0          0.100

Adding target values is done by creating a new column in the recommendation @@ -1105,13 +1101,13 @@

Getting a recommendation and adding measurements
Recommended experiments with fake measured values: 
-           Solvent                Base                        Ligand  \
-191  Butyornitrile  Potassium pivalate                 (t-Bu)PhCPhos   
-401       p-Xylene   Potassium acetate  Di-tert-butylphenylphosphine   
+      Solvent                Base         Ligand  Temperature  Concentration  \
+368  p-Xylene     Cesium pivalate      BrettPhos        120.0          0.153   
+406  p-Xylene  Potassium pivalate  (t-Bu)PhCPhos         90.0          0.100   
 
-     Temperature  Concentration      yield  
-191         90.0          0.153  15.952156  
-401        105.0          0.153   5.471604  
+        yield  
+368  5.951013  
+406  0.730310  
 
campaign.add_measurements(recommendation)
diff --git a/latest/examples/Basics/recommenders.html b/latest/examples/Basics/recommenders.html
index 06c0c41ed..9f141e7a3 100644
--- a/latest/examples/Basics/recommenders.html
+++ b/latest/examples/Basics/recommenders.html
@@ -1095,8 +1095,8 @@ 
Acquisition function
If a larger value is chosen, only those that allow batching.
 That is, ‘q’-variants of the acquisition functions must be chosen.

 
-
The default he acquisition function is q-Expected Improvement.

-
ACQ_FUNCTION = "qEI"
+
The default acquisition function is q-Log Expected Improvement.

+
ACQ_FUNCTION = "qLogEI"
 

 

 
@@ -1142,7 +1142,7 @@ 
Creating the recommender object

 

 
Recommended experiments: 
-         Solvent             Base         Ligand  Temperature  Concentration
-12   Butyl Ester   Cesium acetate      BrettPhos        105.0          0.057
-248         DMAc  Cesium pivalate  (t-Bu)PhCPhos        105.0          0.153
-44   Butyl Ester  Cesium pivalate      BrettPhos        120.0          0.153
+        Solvent               Base                        Ligand  Temperature  \
+55  Butyl Ester  Potassium acetate                 (t-Bu)PhCPhos         90.0   
+48  Butyl Ester    Cesium pivalate  Di-tert-butylphenylphosphine        105.0   
+4   Butyl Ester     Cesium acetate                 (t-Bu)PhCPhos        105.0   
+
+    Concentration  
+55          0.100  
+48          0.057  
+4           0.100  
 

 

 
add_fake_measurements(recommendation, campaign.targets)
@@ -1231,15 +1236,15 @@ 
Creating the campaign

 

 
Recommended experiments with fake measured values: 
-         Solvent             Base         Ligand  Temperature  Concentration  \
-12   Butyl Ester   Cesium acetate      BrettPhos        105.0          0.057   
-248         DMAc  Cesium pivalate  (t-Bu)PhCPhos        105.0          0.153   
-44   Butyl Ester  Cesium pivalate      BrettPhos        120.0          0.153   
+        Solvent               Base                        Ligand  Temperature  \
+55  Butyl Ester  Potassium acetate                 (t-Bu)PhCPhos         90.0   
+48  Butyl Ester    Cesium pivalate  Di-tert-butylphenylphosphine        105.0   
+4   Butyl Ester     Cesium acetate                 (t-Bu)PhCPhos        105.0   
 
-         yield  
-12    4.081841  
-248  27.981630  
-44   29.246986  
+    Concentration      yield  
+55          0.100  26.268857  
+48          0.057  24.724293  
+4           0.100   4.104348  
 

 

 
campaign.add_measurements(recommendation)
diff --git a/latest/examples/Custom_Hooks/basics.html b/latest/examples/Custom_Hooks/basics.html
index ae4998319..013a18377 100644
--- a/latest/examples/Custom_Hooks/basics.html
+++ b/latest/examples/Custom_Hooks/basics.html
@@ -1113,7 +1113,7 @@ 
Triggering the Hooks
 
Recommender type: RandomRecommender
 Search space parameters: ['Concentration', 'Temperature']
-Consumed time of RandomRecommender: 0.0014761649999854853
+Consumed time of RandomRecommender: 0.0013269639999862193
 

 

 
diff --git a/latest/examples/Custom_Surrogates/custom_pretrained.html b/latest/examples/Custom_Surrogates/custom_pretrained.html
index ff088753f..789ef763c 100644
--- a/latest/examples/Custom_Surrogates/custom_pretrained.html
+++ b/latest/examples/Custom_Surrogates/custom_pretrained.html
@@ -1575,7 +1575,7 @@ 
Model Outputs
Recommendation from campaign:
        Pressure[bar]  Temperature[degree_C]
 index                                      
-29              10.0                  200.0
+1                1.0             111.111111
 

 

 
diff --git a/latest/examples/Mixtures/traditional.html b/latest/examples/Mixtures/traditional.html
index fc6b7cf6f..27a86bd34 100644
--- a/latest/examples/Mixtures/traditional.html
+++ b/latest/examples/Mixtures/traditional.html
@@ -1101,16 +1101,16 @@ 
Verification of Constraints
       Base1      Base2  PhaseAgent1  PhaseAgent2   Solvent1   Solvent2
-0   3.353523  19.654822     3.075198     0.308224  70.384363   3.223869
-1  19.206794   2.495087     0.482521     0.827357  48.007319  28.980922
-2   4.651592  14.592150     1.003440     3.440816  21.447111  54.864891
-3  16.840047   1.169069     1.786092     2.132389  38.980910  39.091494
-4   1.158361  17.238409     1.814759     1.733210  64.007646  14.047616
-5   7.169952  12.852353     1.432934     1.196504  51.845792  25.502465
-6   9.625065   8.116284     0.465268     3.935533  29.916537  47.941313
-7  18.263297  10.945888     1.893444     2.706125  21.220186  44.971059
-8  18.409266   0.573198     2.593532     0.184949   7.360000  70.879055
-9  10.165157  10.349447     0.472423     1.006329  60.845011  17.161633
+0  15.424088  15.483034     1.774463     2.564607   1.349968  63.403840
+1   9.867693   9.161113     1.225527     1.575317  23.809962  54.360388
+2  16.482221   0.922183     0.326441     4.384775  25.064485  52.819894
+3  15.196090  17.343875     2.031599     2.433644  35.685558  27.309234
+4   5.760099  17.172176     3.143510     0.639543  63.155880  10.128793
+5   0.288925  18.088352     1.196861     3.325168  65.415564  11.685130
+6  11.550698   9.579842     2.939837     0.964550  55.966665  18.998407
+7  17.989342  17.070881     1.537935     1.358417  27.655118  34.388307
+8   6.481276  19.528859     3.575574     0.326208  67.406662   2.681421
+9  12.008461  11.923639     3.728560     0.262943  56.609307  15.467091
 

 

 
Computing the respective row sums reveals the expected result:

@@ -1125,16 +1125,16 @@ 
Verification of Constraints
   Total  Total_Bases  Total_Phase_Agents
-0  100.0    23.008345            3.383422
-1  100.0    21.701881            1.309878
-2  100.0    19.243742            4.444256
-3  100.0    18.009115            3.918481
-4  100.0    18.396769            3.547969
-5  100.0    20.022305            2.629438
-6  100.0    17.741350            4.400800
-7  100.0    29.209186            4.599569
-8  100.0    18.982463            2.778481
-9  100.0    20.514604            1.478752
+0  100.0    30.907122            4.339070
+1  100.0    19.028806            2.800844
+2  100.0    17.404405            4.711216
+3  100.0    32.539965            4.465243
+4  100.0    22.932275            3.783052
+5  100.0    18.377278            4.522029
+6  100.0    21.130540            3.904388
+7  100.0    35.060224            2.896352
+8  100.0    26.010135            3.901782
+9  100.0    23.932099            3.991503
 

 
assert np.allclose(stats["Total"], 100)
diff --git a/latest/examples/Multi_Target/desirability.html b/latest/examples/Multi_Target/desirability.html
index ce7c1f96c..159bca639 100644
--- a/latest/examples/Multi_Target/desirability.html
+++ b/latest/examples/Multi_Target/desirability.html
@@ -1215,22 +1215,22 @@ 
Performing some iterations
 
Recommended experiments with measured values: 
         x_1       x_2       x_3       x_4     Target
-0 -1.262618  3.514526 -0.866085  2.977682  57.747226
-1  3.616407 -1.571995 -2.997078 -0.655423  76.998696
-2  4.080725 -1.874735  0.558634  1.955366  48.221856
+0  5.019620 -2.353346  2.288716 -2.004918  68.528705
+1  0.026129 -2.967297  0.706187  1.865806  29.197501
+2 -3.571491  0.780301  1.161809 -3.464889  78.330964
 

 

 
diff --git a/latest/examples/Searchspaces/continuous_space_custom_function.html b/latest/examples/Searchspaces/continuous_space_custom_function.html
index 85a4053c4..4bfd35529 100644
--- a/latest/examples/Searchspaces/continuous_space_custom_function.html
+++ b/latest/examples/Searchspaces/continuous_space_custom_function.html
@@ -1089,9 +1089,9 @@ 
Constructing the campaign and performing a recommendation
Recommended experiments with measured values: 
         x_1       x_2       x_3       x_4    Target
-0  0.504134  0.399150  1.882305 -1.693912  6.825879
-1  1.106643 -1.323515 -0.472720  1.765690  6.317474
-2  1.327344  0.765187 -0.903415 -1.647991  5.879385
+0  1.090092  1.690475  0.446202 -1.001200  5.247506
+1 -0.319849 -0.155378  0.939458  1.088984  2.194914
+2  1.360450  1.358037 -1.004247  1.310631  6.421354
diff --git a/latest/examples/Searchspaces/discrete_space.html b/latest/examples/Searchspaces/discrete_space.html index 70beca0bd..81eb6ee0a 100644 --- a/latest/examples/Searchspaces/discrete_space.html +++ b/latest/examples/Searchspaces/discrete_space.html @@ -1117,10 +1117,10 @@

Constructing the campaign and performing a recommendation
Recommended experiments with measured values: 
-          x_1   x_2       x_3       x_4      Target
-48  -5.120000  5.12 -5.120000 -5.120000  115.698855
-187  1.706667  5.12  1.706667  5.120000   89.053246
-10  -5.120000 -5.12  1.706667  1.706667   89.053246
+          x_1       x_2       x_3       x_4     Target
+22  -5.120000 -1.706667 -1.706667  1.706667  75.730442
+5   -5.120000 -5.120000 -1.706667 -1.706667  89.053246
+187  1.706667  5.120000  1.706667  5.120000  89.053246

diff --git a/latest/examples/Searchspaces/hybrid_space.html b/latest/examples/Searchspaces/hybrid_space.html index e3b32b34d..fe387dbd6 100644 --- a/latest/examples/Searchspaces/hybrid_space.html +++ b/latest/examples/Searchspaces/hybrid_space.html @@ -1155,9 +1155,9 @@

Constructing the campaign and performing a recommendation
Recommended experiments with measured values: 
      x_1   x_2   x_3       x_4       x_5       x_6      Target
-16  0.00  5.12  0.00 -1.981100  2.844840 -4.142730   66.321525
-5  -5.12  0.00  5.12  2.346828 -1.908385  1.429338  105.399437
-6  -5.12  5.12 -5.12 -2.749081 -4.599875  1.416140  164.292091
+10  0.00 -5.12  0.00 -0.203904  1.311253 -2.181600   62.176734
+20  5.12 -5.12  5.12 -2.147161 -0.229926  2.585545  129.433097
+14  0.00  0.00  5.12 -0.551382  4.728800  1.155669   88.151313

diff --git a/latest/misc/changelog_link.html b/latest/misc/changelog_link.html index 4888f21a7..4cf3aeeae 100644 --- a/latest/misc/changelog_link.html +++ b/latest/misc/changelog_link.html @@ -1036,7 +1036,7 @@

Fixed

  • Search spaces are now stateless, preventing unintended side effects that could lead to incorrect candidate sets when reused in different optimization contexts

  • qNIPV not working with single MIN targets

    • -

  • Passing a TargetTransformation without passing bounds when createing a +

  • Passing a TargetTransformation without passing bounds when creating a NumericalTarget now raises an error

  • Crash when using ContinuousCardinalityConstraint caused by an unintended interplay between constraints and dropped parameters yielding empty parameter sets

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307, 314, 319, 320, 322, 331, 338, 346, 348, 351, 376, 385, 387, 388, 390, 392, 400, 401, 407, 408, 409, 411, 415, 418, 419, 420, 421, 422, 424, 425], "AND": [50, 377, 411, 415], "AS": [406, 411], "And": 384, "As": [362, 363, 364, 366, 382, 390, 392, 403, 404, 406, 407, 408, 415, 419, 420, 422], "At": 424, "But": 424, "By": [104, 117, 132, 192, 301, 388, 409, 416, 419, 420], "FOR": 411, "For": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 27, 30, 31, 32, 33, 34, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 77, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 138, 140, 142, 143, 144, 145, 146, 147, 148, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 191, 192, 215, 221, 224, 226, 227, 228, 230, 234, 237, 244, 246, 248, 250, 252, 254, 264, 266, 272, 277, 297, 321, 327, 340, 351, 361, 362, 363, 364, 365, 366, 367, 369, 370, 376, 380, 381, 382, 387, 388, 390, 392, 395, 397, 403, 404, 406, 407, 409, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "If": [6, 13, 27, 34, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 58, 99, 104, 105, 109, 132, 136, 137, 156, 157, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 192, 198, 199, 215, 217, 219, 221, 224, 226, 227, 230, 234, 248, 250, 252, 254, 275, 280, 285, 290, 291, 295, 297, 300, 302, 307, 311, 314, 315, 316, 319, 320, 321, 322, 340, 342, 348, 349, 370, 372, 381, 387, 396, 397, 400, 406, 407, 408, 409, 411, 412, 413, 414, 415, 416, 417, 418, 423, 424, 425, 427], "In": [27, 41, 53, 154, 156, 157, 158, 168, 186, 213, 215, 295, 323, 362, 363, 364, 366, 367, 369, 381, 382, 384, 387, 388, 390, 392, 395, 396, 397, 400, 406, 407, 409, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "It": [22, 151, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 213, 229, 250, 314, 363, 367, 369, 370, 376, 385, 387, 390, 392, 395, 396, 397, 399, 400, 401, 403, 406, 413, 414, 415, 416, 418, 419, 420, 422, 427], "Its": [217, 384], "No": 408, "Not": [411, 415], "OF": [406, 411], "OR": [406, 411], "Of": [370, 379, 405, 421], "On": [384, 390], "One": [121, 363, 366, 406], "Or": 416, "Such": [370, 415, 422], "That": [186, 217, 224, 226, 227, 230, 234, 248, 250, 252, 254, 275, 362, 370, 375, 387, 395, 409, 420, 422, 425], "The": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 27, 30, 31, 32, 33, 34, 36, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 61, 77, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 105, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 132, 138, 140, 142, 143, 144, 145, 146, 147, 148, 151, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 191, 192, 204, 205, 207, 209, 213, 215, 217, 219, 224, 226, 227, 228, 230, 234, 237, 248, 250, 252, 254, 256, 258, 260, 261, 264, 266, 269, 272, 274, 275, 276, 278, 280, 281, 284, 285, 288, 290, 291, 292, 295, 297, 300, 301, 302, 304, 307, 311, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 327, 328, 331, 336, 337, 338, 340, 342, 344, 345, 348, 349, 362, 363, 364, 365, 366, 367, 370, 375, 376, 377, 378, 380, 381, 382, 384, 385, 387, 392, 395, 396, 397, 401, 403, 404, 407, 408, 409, 411, 414, 415, 416, 417, 418, 419, 420, 423, 424, 426, 427], "Their": 370, "Then": 382, "There": [71, 258, 334, 387, 406, 407, 409, 413, 420], "These": [278, 360, 362, 364, 365, 366, 367, 368, 371, 374, 379, 383, 386, 389, 391, 393, 395, 398, 402, 409, 413, 415, 416, 418, 420], "To": [362, 363, 370, 381, 382, 388, 390, 399, 403, 404, 406, 407, 409, 413, 414, 416, 418, 422], "Will": 412, "With": [314, 381, 382, 387, 390, 403, 404, 406, 413, 415, 418, 421], "_": [136, 137, 189, 195, 202, 340, 381, 404], "__class__": [380, 390], "__excepthook__": 407, "__init__": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 27, 30, 31, 32, 33, 34, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 140, 142, 143, 144, 145, 146, 147, 148, 151, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 191, 192, 224, 226, 227, 228, 230, 234, 236, 237, 244, 246, 248, 250, 252, 254, 264, 266, 272, 287, 288, 326, 327, 351, 420, 421], "__name__": [380, 390], "__new__": [60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 121, 122, 124, 326], "__str__": 408, "__version__": 408, "_amount": 387, "_c": 291, "_cumbest": 215, "_default_my_attribut": 409, "_fit": 261, "_iterbest": 215, "_label": 387, "_measur": 215, "_n_last_measur": 156, "_nbase": 309, "_nestedsequ": [105, 274, 275, 276, 337], "_no_tl": 403, "_option": 408, "_posterior": 261, "_step": 156, "_supportsarrai": [105, 274, 275, 276, 337], "_surrogate_model": [381, 382], "_t": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 27, 30, 31, 32, 33, 34, 36, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 140, 142, 143, 144, 145, 146, 147, 148, 154, 156, 157, 158, 184, 186, 192, 197, 205, 206, 209, 224, 226, 227, 230, 234, 237, 248, 250, 252, 254, 264, 266, 272, 292, 293, 294, 312, 322, 327], "_target": 408, "_tparamet": 132, "_tsurrog": 257, "_u": 292, "_validate_my_attribut": 409, "a1": 285, "a2": 285, "ab": [378, 387], "abbrevi": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 289, 296, 408, 426], "abc": [20, 30, 31, 32, 33, 34, 36, 79, 80, 81, 99, 113, 114, 140, 154, 163, 166, 173, 178, 226, 227, 264, 301], "abil": [412, 425], "abl": [382, 407, 413, 415, 418, 421, 427], "about": [22, 27, 114, 130, 264, 281, 363, 364, 366, 387, 394, 395, 396, 397, 406, 408, 409, 418, 420], "abov": [258, 276, 301, 319, 370, 377, 378, 380, 381, 388, 406, 409, 411, 412, 413, 414, 415, 416, 418, 421, 425], "absenc": 417, "absolut": [127, 316, 406], "abstract": [20, 30, 31, 32, 33, 34, 36, 79, 80, 81, 99, 112, 113, 114, 140, 154, 163, 166, 173, 227, 264, 290, 291, 301, 408, 415, 425], "abstractli": 390, "acceler": [406, 408, 410, 425], "accept": [27, 156, 234, 304, 321, 381, 382, 395, 408, 411, 416, 417, 418, 422, 424], "access": [184, 192, 224, 226, 227, 230, 234, 248, 250, 252, 254, 363, 364, 366, 375, 380, 404, 408, 415, 421], "accord": [40, 152, 388, 412, 415, 416, 419, 427], "accordingli": [168, 414, 421], "account": 413, "accumul": [142, 390, 425], "accur": 414, "acet": [363, 364, 366, 369, 370], "aceton": 387, "achiev": [17, 192, 382, 387, 390, 406, 409, 412, 414, 415], "ack": 406, "acq_funct": 370, "acqf": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 24, 25, 381, 382, 390], "acqf1": 421, "acqf2": 421, "acqf_valu": 381, "acquisit": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 63, 68, 166, 168, 375, 376, 377, 378, 381, 382, 390, 392, 399, 406, 408, 412, 419, 421, 423], "acquisition_funct": [166, 168, 362, 370, 390, 400, 401, 408], "acquisition_function_cl": [166, 168, 408], "acquisitionfunct": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 22, 24, 25, 166, 168, 390, 421], "across": [387, 390, 403, 413, 419, 425], "act": [387, 408, 411, 415], "action": [17, 380, 390, 408, 426], "activ": [13, 30, 117, 158, 381, 382, 390, 406, 407, 408, 409, 415, 416, 417, 419, 425, 426, 427], "active_dim": [79, 80, 81, 84, 86, 88, 89, 90], "active_valu": [117, 403, 404, 425], "actual": [156, 186, 213, 365, 395, 396, 408, 420, 422, 425, 427], "ad": [27, 192, 280, 284, 314, 348, 387, 388, 409, 412, 416, 417, 418, 423, 424, 426], "adapt": [246, 302, 319], "add": [27, 207, 217, 314, 315, 370, 384, 385, 387, 392, 394, 395, 396, 397, 403, 406, 411, 413, 414, 415, 420, 425, 427], "add_collection3d": 382, "add_fake_measur": [369, 370, 375, 376, 377, 378, 384, 385, 392, 408, 413, 427], "add_fake_result": 408, "add_measur": [27, 369, 370, 372, 373, 375, 376, 377, 378, 382, 384, 385, 390, 392, 394, 395, 396, 397, 406, 408, 413, 414, 416], "add_noise_to_perturb_degenerate_row": 408, "add_parameter_nois": [408, 427], "add_subplot": 382, "addendum": 411, "addit": [27, 99, 104, 109, 156, 168, 186, 207, 215, 217, 219, 316, 362, 363, 364, 365, 366, 367, 370, 388, 394, 395, 396, 397, 404, 406, 408, 410, 411, 414, 415, 416, 417, 418, 420, 421, 422, 425, 427], "addition": [380, 388, 406], "additivekernel": 408, "adher": [408, 409], "adjust": [362, 364, 370, 396, 408], "adopt": 370, "adrian": [406, 410], "advanc": [390, 407, 408, 416, 421, 425, 426], "advantag": [387, 409], "advic": 409, "advis": [411, 422], "affect": [27, 49, 168, 284, 380, 399, 407, 415], "affected_paramet": [49, 375, 376, 377, 378, 387, 415], "affili": [406, 416], "afford": 414, "aforement": [186, 416], "after": [158, 192, 297, 369, 370, 375, 376, 377, 378, 382, 392, 399, 406, 414, 421], "afterward": 421, "again": [381, 413, 415, 419, 425], "against": [75, 280, 295, 387, 411, 425], "agent": 388, "agraw": 410, "agre": [365, 406, 411], "agreement": 411, "ai": [77, 138, 334], "aim": 414, "akin": 413, "al": [364, 406, 418], "aldrich": 410, "alex": 410, "alexand": [406, 410], "algorithm": [161, 168, 314, 346, 348, 387, 392, 406, 408, 413, 419], "alia": [129, 170, 418], "alias": 408, "align": [184, 297, 381, 420, 425], "all": [19, 20, 29, 31, 36, 49, 51, 78, 79, 80, 81, 98, 99, 104, 111, 114, 117, 119, 123, 130, 139, 140, 150, 153, 154, 156, 162, 163, 165, 168, 172, 173, 186, 193, 194, 217, 224, 225, 227, 263, 264, 284, 294, 295, 314, 363, 364, 366, 370, 372, 373, 375, 376, 380, 381, 382, 387, 388, 390, 392, 394, 396, 403, 404, 406, 408, 409, 411, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "allclos": [372, 373, 388], "alleg": 411, "allow": [17, 30, 40, 47, 51, 99, 104, 109, 127, 132, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 186, 192, 219, 281, 300, 321, 322, 363, 364, 366, 370, 387, 388, 403, 404, 406, 408, 412, 414, 415, 416, 417, 419, 420, 421, 422, 423, 424, 427], "allow_extra": [99, 104, 109, 184, 186, 192, 197, 322, 392, 408], "allow_miss": [99, 104, 109, 184, 186, 192, 197, 322, 408], "allow_recommending_already_measur": [160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 192, 370, 381, 390, 400, 401, 408, 419], "allow_recommending_pending_experi": [160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 408, 413, 419], "allow_repeated_recommend": [160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 192, 370, 381, 390, 400, 401, 408, 419], "almost": 364, "alon": [408, 411], "along": [338, 411, 418, 425], "alongsid": 411, "alpha": [142, 382], "alphabet": [133, 408], "alreadi": [27, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 192, 370, 387, 397, 406, 408, 412, 413, 419, 420, 423, 425, 427], "also": [53, 132, 224, 226, 227, 230, 234, 248, 250, 252, 254, 281, 295, 297, 314, 315, 316, 362, 363, 372, 373, 381, 382, 384, 385, 387, 392, 394, 396, 397, 399, 403, 404, 406, 408, 409, 412, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "alter": [387, 408, 414], "altern": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 258, 338, 380, 387, 388, 406, 408, 426, 427], "although": [387, 397, 400, 420, 422], "alwai": [13, 27, 36, 202, 203, 384, 387, 388, 406, 412, 414, 415, 422, 423, 425, 427], "ambigu": [127, 420], "amend": 415, "among": [30, 387, 406, 425], "amount": [285, 341, 349, 388, 395, 403, 404, 413, 418, 427], "an": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 24, 25, 27, 30, 31, 32, 33, 34, 36, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 58, 63, 65, 68, 73, 75, 76, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 100, 102, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 132, 140, 142, 143, 144, 145, 146, 147, 148, 151, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 192, 205, 207, 209, 213, 215, 217, 219, 224, 226, 227, 230, 231, 234, 237, 248, 250, 252, 254, 256, 257, 264, 266, 272, 284, 293, 295, 297, 300, 308, 312, 319, 321, 323, 326, 327, 328, 337, 340, 342, 348, 349, 363, 366, 368, 370, 377, 378, 380, 381, 384, 385, 388, 392, 394, 395, 396, 397, 399, 400, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425], "analog": [186, 314, 420, 421], "analogi": [152, 419], "analysi": 423, "analyt": [3, 4, 7, 8, 68, 360, 395, 405, 422, 425], "analyz": 409, "angl": 382, "ani": [57, 58, 105, 112, 113, 114, 116, 117, 119, 130, 132, 135, 136, 137, 192, 202, 203, 207, 211, 212, 219, 248, 252, 254, 274, 275, 276, 281, 284, 294, 295, 297, 298, 300, 301, 321, 327, 329, 337, 342, 356, 357, 358, 359, 380, 387, 403, 404, 406, 407, 408, 409, 411, 413, 414, 416, 418, 421, 422, 425], "annot": [297, 380, 411], "anonym": [406, 416], "anoth": [49, 328, 364, 376, 377, 384, 385, 387, 397, 409, 415, 425], "ansatz": 408, "answer": 414, "anti": 320, "anymor": [408, 425], "anyth": 302, "anywai": 423, "anywher": 372, "apach": [406, 411], "apart": [409, 414], "api": [41, 304, 406, 407, 421], "appar": 421, "appdata": 407, "appear": [295, 407, 408, 411, 421], "append": [372, 373, 382, 394, 395, 396, 397, 404], "appendix": 411, "appli": [27, 36, 37, 38, 53, 168, 186, 213, 215, 295, 308, 316, 351, 370, 371, 374, 375, 377, 378, 380, 381, 382, 387, 403, 404, 407, 408, 411, 415, 417, 419, 420, 421, 422, 423, 424, 425], "applic": [342, 406, 409, 411, 418, 419, 422], "approach": [192, 381, 390, 406, 409, 412, 414, 419, 421, 425], "appropri": [43, 44, 96, 192, 390, 409, 411, 420], "approxim": [10, 17], "ar": [6, 12, 14, 27, 30, 34, 36, 37, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 62, 69, 70, 71, 99, 104, 105, 109, 117, 130, 132, 137, 151, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 192, 215, 217, 219, 221, 224, 226, 227, 230, 234, 248, 250, 252, 254, 276, 278, 280, 281, 284, 285, 290, 291, 292, 294, 295, 297, 301, 302, 314, 315, 317, 321, 322, 340, 348, 362, 364, 365, 366, 367, 369, 370, 372, 373, 375, 376, 377, 378, 380, 381, 382, 385, 387, 388, 390, 392, 394, 396, 399, 400, 403, 404, 406, 407, 408, 409, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "arang": [372, 382, 418], "arbitrari": [157, 186, 329, 395, 408, 415, 418, 419, 422, 425, 427], "arbitrarili": [417, 421], "architectur": [261, 408, 423, 425], "ard_num_dim": [79, 80, 81, 84, 86, 88, 89, 90], "area": 382, "arg": [60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 83, 85, 87, 92, 93, 94, 140, 142, 143, 144, 145, 146, 147, 148, 151, 170, 228, 231, 236, 326, 409], "argu": 387, "argument": [76, 77, 130, 132, 138, 154, 156, 157, 158, 184, 192, 228, 297, 320, 370, 385, 392, 408, 415, 418, 420, 421, 422, 425], "aris": [52, 387, 408, 411, 415, 421, 427], "arithmet": [107, 417], "arizona": 410, "arm": [223, 224, 405, 410], "arm_index": 390, "around": [177, 219, 221, 392, 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304, 307, 311, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 327, 328, 331, 336, 337, 338, 340, 342, 344, 345, 348, 349, 362, 363, 364, 365, 366, 367, 370, 375, 376, 377, 378, 380, 381, 382, 384, 385, 387, 392, 395, 396, 397, 401, 403, 404, 407, 408, 409, 411, 414, 415, 416, 417, 418, 419, 420, 423, 424, 426, 427], "Their": 370, "Then": 382, "There": [71, 258, 334, 387, 406, 407, 409, 413, 420], "These": [278, 360, 362, 364, 365, 366, 367, 368, 371, 374, 379, 383, 386, 389, 391, 393, 395, 398, 402, 409, 413, 415, 416, 418, 420], "To": [362, 363, 370, 381, 382, 388, 390, 399, 403, 404, 406, 407, 409, 413, 414, 416, 418, 422], "Will": 412, "With": [314, 381, 382, 387, 390, 403, 404, 406, 413, 415, 418, 421], "_": [136, 137, 189, 195, 202, 340, 381, 404], "__class__": [380, 390], "__excepthook__": 407, "__init__": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 27, 30, 31, 32, 33, 34, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 140, 142, 143, 144, 145, 146, 147, 148, 151, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 191, 192, 224, 226, 227, 228, 230, 234, 236, 237, 244, 246, 248, 250, 252, 254, 264, 266, 272, 287, 288, 326, 327, 351, 420, 421], "__name__": [380, 390], "__new__": [60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 121, 122, 124, 326], "__str__": 408, "__version__": 408, "_amount": 387, "_c": 291, "_cumbest": 215, "_default_my_attribut": 409, "_fit": 261, "_iterbest": 215, "_label": 387, "_measur": 215, "_n_last_measur": 156, "_nbase": 309, "_nestedsequ": [105, 274, 275, 276, 337], "_no_tl": 403, "_option": 408, "_posterior": 261, "_step": 156, "_supportsarrai": [105, 274, 275, 276, 337], "_surrogate_model": [381, 382], "_t": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 27, 30, 31, 32, 33, 34, 36, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 140, 142, 143, 144, 145, 146, 147, 148, 154, 156, 157, 158, 184, 186, 192, 197, 205, 206, 209, 224, 226, 227, 230, 234, 237, 248, 250, 252, 254, 264, 266, 272, 292, 293, 294, 312, 322, 327], "_target": 408, "_tparamet": 132, "_tsurrog": 257, "_u": 292, "_validate_my_attribut": 409, "a1": 285, "a2": 285, "ab": [378, 387], "abbrevi": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 289, 296, 408, 426], "abc": [20, 30, 31, 32, 33, 34, 36, 79, 80, 81, 99, 113, 114, 140, 154, 163, 166, 173, 178, 226, 227, 264, 301], "abil": [412, 425], "abl": [382, 407, 413, 415, 418, 421, 427], "about": [22, 27, 114, 130, 264, 281, 363, 364, 366, 387, 394, 395, 396, 397, 406, 408, 409, 418, 420], "abov": [258, 276, 301, 319, 370, 377, 378, 380, 381, 388, 406, 409, 411, 412, 413, 414, 415, 416, 418, 421, 425], "absenc": 417, "absolut": [127, 316, 406], "abstract": [20, 30, 31, 32, 33, 34, 36, 79, 80, 81, 99, 112, 113, 114, 140, 154, 163, 166, 173, 227, 264, 290, 291, 301, 408, 415, 425], "abstractli": 390, "acceler": [406, 408, 410, 425], "accept": [27, 156, 234, 304, 321, 381, 382, 395, 408, 411, 416, 417, 418, 422, 424], "access": [184, 192, 224, 226, 227, 230, 234, 248, 250, 252, 254, 363, 364, 366, 375, 380, 404, 408, 415, 421], "accord": [40, 152, 388, 412, 415, 416, 419, 427], "accordingli": [168, 414, 421], "account": 413, "accumul": [142, 390, 425], "accur": 414, "acet": [363, 364, 366, 369, 370], "aceton": 387, "achiev": [17, 192, 382, 387, 390, 406, 409, 412, 414, 415], "ack": 406, "acq_funct": 370, "acqf": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 24, 25, 381, 382, 390], "acqf1": 421, "acqf2": 421, "acqf_valu": 381, "acquisit": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 63, 68, 166, 168, 375, 376, 377, 378, 381, 382, 390, 392, 399, 406, 408, 412, 419, 421, 423], "acquisition_funct": [166, 168, 362, 370, 390, 400, 401, 408], "acquisition_function_cl": [166, 168, 408], "acquisitionfunct": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 22, 24, 25, 166, 168, 390, 421], "across": [387, 390, 403, 413, 419, 425], "act": [387, 408, 411, 415], "action": [17, 380, 390, 408, 426], "activ": [13, 30, 117, 158, 381, 382, 390, 406, 407, 408, 409, 415, 416, 417, 419, 425, 426, 427], "active_dim": [79, 80, 81, 84, 86, 88, 89, 90], "active_valu": [117, 403, 404, 425], "actual": [156, 186, 213, 365, 395, 396, 408, 420, 422, 425, 427], "ad": [27, 192, 280, 284, 314, 348, 387, 388, 409, 412, 416, 417, 418, 423, 424, 426], "adapt": [246, 302, 319], "add": [27, 207, 217, 314, 315, 370, 384, 385, 387, 392, 394, 395, 396, 397, 403, 406, 411, 413, 414, 415, 420, 425, 427], "add_collection3d": 382, "add_fake_measur": [369, 370, 375, 376, 377, 378, 384, 385, 392, 408, 413, 427], "add_fake_result": 408, "add_measur": [27, 369, 370, 372, 373, 375, 376, 377, 378, 382, 384, 385, 390, 392, 394, 395, 396, 397, 406, 408, 413, 414, 416], "add_noise_to_perturb_degenerate_row": 408, "add_parameter_nois": [408, 427], "add_subplot": 382, "addendum": 411, "addit": [27, 99, 104, 109, 156, 168, 186, 207, 215, 217, 219, 316, 362, 363, 364, 365, 366, 367, 370, 388, 394, 395, 396, 397, 404, 406, 408, 410, 411, 414, 415, 416, 417, 418, 420, 421, 422, 425, 427], "addition": [380, 388, 406], "additivekernel": 408, "adher": [408, 409], "adjust": [362, 364, 370, 396, 408], "adopt": 370, "adrian": [406, 410], "advanc": [390, 407, 408, 416, 421, 425, 426], "advantag": [387, 409], "advic": 409, "advis": [411, 422], "affect": [27, 49, 168, 284, 380, 399, 407, 415], "affected_paramet": [49, 375, 376, 377, 378, 387, 415], "affili": [406, 416], "afford": 414, "aforement": [186, 416], "after": [158, 192, 297, 369, 370, 375, 376, 377, 378, 382, 392, 399, 406, 414, 421], "afterward": 421, "again": [381, 413, 415, 419, 425], "against": [75, 280, 295, 387, 411, 425], "agent": 388, "agraw": 410, "agre": [365, 406, 411], "agreement": 411, "ai": [77, 138, 334], "aim": 414, "akin": 413, "al": [364, 406, 418], "aldrich": 410, "alex": 410, "alexand": [406, 410], "algorithm": [161, 168, 314, 346, 348, 387, 392, 406, 408, 413, 419], "alia": [129, 170, 418], "alias": 408, "align": [184, 297, 381, 420, 425], "all": [19, 20, 29, 31, 36, 49, 51, 78, 79, 80, 81, 98, 99, 104, 111, 114, 117, 119, 123, 130, 139, 140, 150, 153, 154, 156, 162, 163, 165, 168, 172, 173, 186, 193, 194, 217, 224, 225, 227, 263, 264, 284, 294, 295, 314, 363, 364, 366, 370, 372, 373, 375, 376, 380, 381, 382, 387, 388, 390, 392, 394, 396, 403, 404, 406, 408, 409, 411, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "allclos": [372, 373, 388], "alleg": 411, "allow": [17, 30, 40, 47, 51, 99, 104, 109, 127, 132, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 186, 192, 219, 281, 300, 321, 322, 363, 364, 366, 370, 387, 388, 403, 404, 406, 408, 412, 414, 415, 416, 417, 419, 420, 421, 422, 423, 424, 427], "allow_extra": [99, 104, 109, 184, 186, 192, 197, 322, 392, 408], "allow_miss": [99, 104, 109, 184, 186, 192, 197, 322, 408], "allow_recommending_already_measur": [160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 192, 370, 381, 390, 400, 401, 408, 419], "allow_recommending_pending_experi": [160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 408, 413, 419], "allow_repeated_recommend": [160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 192, 370, 381, 390, 400, 401, 408, 419], "almost": 364, "alon": [408, 411], "along": [338, 411, 418, 425], "alongsid": 411, "alpha": [142, 382], "alphabet": [133, 408], "alreadi": [27, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 192, 370, 387, 397, 406, 408, 412, 413, 419, 420, 423, 425, 427], "also": [53, 132, 224, 226, 227, 230, 234, 248, 250, 252, 254, 281, 295, 297, 314, 315, 316, 362, 363, 372, 373, 381, 382, 384, 385, 387, 392, 394, 396, 397, 399, 403, 404, 406, 408, 409, 412, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "alter": [387, 408, 414], "altern": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 258, 338, 380, 387, 388, 406, 408, 426, 427], "although": [387, 397, 400, 420, 422], "alwai": [13, 27, 36, 202, 203, 384, 387, 388, 406, 412, 414, 415, 422, 423, 425, 427], "ambigu": [127, 420], "amend": 415, "among": [30, 387, 406, 425], "amount": [285, 341, 349, 388, 395, 403, 404, 413, 418, 427], "an": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 24, 25, 27, 30, 31, 32, 33, 34, 36, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 58, 63, 65, 68, 73, 75, 76, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 100, 102, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 132, 140, 142, 143, 144, 145, 146, 147, 148, 151, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 192, 205, 207, 209, 213, 215, 217, 219, 224, 226, 227, 230, 231, 234, 237, 248, 250, 252, 254, 256, 257, 264, 266, 272, 284, 293, 295, 297, 300, 308, 312, 319, 321, 323, 326, 327, 328, 337, 340, 342, 348, 349, 363, 366, 368, 370, 377, 378, 380, 381, 384, 385, 388, 392, 394, 395, 396, 397, 399, 400, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425], "analog": [186, 314, 420, 421], "analogi": [152, 419], "analysi": 423, "analyt": [3, 4, 7, 8, 68, 360, 395, 405, 422, 425], "analyz": 409, "angl": 382, "ani": [57, 58, 105, 112, 113, 114, 116, 117, 119, 130, 132, 135, 136, 137, 192, 202, 203, 207, 211, 212, 219, 248, 252, 254, 274, 275, 276, 281, 284, 294, 295, 297, 298, 300, 301, 321, 327, 329, 337, 342, 356, 357, 358, 359, 380, 387, 403, 404, 406, 407, 408, 409, 411, 413, 414, 416, 418, 421, 422, 425], "annot": [297, 380, 411], "anonym": [406, 416], "anoth": [49, 328, 364, 376, 377, 384, 385, 387, 397, 409, 415, 425], "ansatz": 408, "answer": 414, "anti": 320, "anymor": [408, 425], "anyth": 302, "anywai": 423, "anywher": 372, "apach": [406, 411], "apart": [409, 414], "api": [41, 304, 406, 407, 421], "appar": 421, "appdata": 407, "appear": [295, 407, 408, 411, 421], "append": [372, 373, 382, 394, 395, 396, 397, 404], "appendix": 411, "appli": [27, 36, 37, 38, 53, 168, 186, 213, 215, 295, 308, 316, 351, 370, 371, 374, 375, 377, 378, 380, 381, 382, 387, 403, 404, 407, 408, 411, 415, 417, 419, 420, 421, 422, 423, 424, 425], "applic": [342, 406, 409, 411, 418, 419, 422], "approach": [192, 381, 390, 406, 409, 412, 414, 419, 421, 425], "appropri": [43, 44, 96, 192, 390, 409, 411, 420], "approxim": [10, 17], "ar": [6, 12, 14, 27, 30, 34, 36, 37, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 62, 69, 70, 71, 99, 104, 105, 109, 117, 130, 132, 137, 151, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 192, 215, 217, 219, 221, 224, 226, 227, 230, 234, 248, 250, 252, 254, 276, 278, 280, 281, 284, 285, 290, 291, 292, 294, 295, 297, 301, 302, 314, 315, 317, 321, 322, 340, 348, 362, 364, 365, 366, 367, 369, 370, 372, 373, 375, 376, 377, 378, 380, 381, 382, 385, 387, 388, 390, 392, 394, 396, 399, 400, 403, 404, 406, 407, 408, 409, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 427], "arang": [372, 382, 418], "arbitrari": [157, 186, 329, 395, 408, 415, 418, 419, 422, 425, 427], "arbitrarili": [417, 421], "architectur": [261, 408, 423, 425], "ard_num_dim": [79, 80, 81, 84, 86, 88, 89, 90], "area": 382, "arg": [60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 83, 85, 87, 92, 93, 94, 140, 142, 143, 144, 145, 146, 147, 148, 151, 170, 228, 231, 236, 326, 409], "argu": 387, "argument": [76, 77, 130, 132, 138, 154, 156, 157, 158, 184, 192, 228, 297, 320, 370, 385, 392, 408, 415, 418, 420, 421, 422, 425], "aris": [52, 387, 408, 411, 415, 421, 427], "arithmet": [107, 417], "arizona": 410, "arm": [223, 224, 405, 410], "arm_index": 390, "around": [177, 219, 221, 392, 408, 419, 421, 427], "arr": [274, 275, 276, 338], "arrai": [105, 274, 275, 276, 287, 324, 333, 337, 338, 348, 382, 408, 419, 423], "arriv": 406, "artifici": 427, "aryl": [363, 364, 366, 369, 406, 418], "ascend": 392, "ask": [387, 406, 408, 409, 414], "aspect": [368, 372, 373, 394, 397, 413, 416], "assembl": [387, 421], "assembli": 426, "assert": [58, 375, 376, 377, 378, 384, 385, 387, 388, 399, 408, 411, 414, 415, 421], "assess": 422, "assign": [314, 381, 388, 418], "associ": [186, 390, 411, 414, 416, 417, 425], "assum": [22, 41, 229, 297, 322, 361, 362, 363, 364, 365, 366, 367, 370, 372, 373, 375, 376, 377, 378, 384, 385, 387, 390, 392, 394, 395, 396, 397, 399, 406, 411, 415, 418, 421, 423, 424, 427], "assumpt": 422, "assur": 415, "asynchron": [406, 419, 426], "atol": [372, 373], "atompair": 124, "atompairfingerprint": 124, "attach": [22, 297, 380, 381, 382, 411], "attempt": [67, 73, 229, 340, 390, 407, 408, 413, 415, 419], "attent": 158, "attr": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 27, 30, 31, 32, 33, 34, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 109, 112, 113, 114, 116, 117, 119, 126, 127, 130, 140, 142, 143, 144, 145, 146, 147, 148, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 191, 192, 224, 226, 227, 230, 234, 237, 244, 246, 248, 250, 252, 254, 264, 266, 272, 295, 298, 327, 351, 359, 408], "attribut": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 22, 27, 30, 31, 32, 33, 34, 37, 38, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 75, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 99, 104, 107, 109, 112, 113, 114, 116, 117, 119, 121, 122, 124, 126, 127, 128, 130, 132, 135, 140, 142, 143, 144, 145, 146, 147, 148, 154, 156, 157, 158, 160, 163, 166, 168, 173, 175, 176, 177, 178, 180, 181, 184, 186, 187, 191, 192, 201, 205, 207, 224, 226, 227, 230, 234, 237, 241, 244, 246, 248, 250, 252, 254, 261, 264, 265, 266, 269, 270, 272, 295, 312, 322, 327, 332, 347, 351, 352, 355, 356, 357, 358, 359, 408, 409, 411, 419, 421, 423, 424], "audit": [406, 408, 409], "augment": [30, 31, 32, 33, 34, 40, 41, 47, 48, 49, 50, 51, 52, 53, 54, 55, 186, 256, 257, 258, 408, 414], "author": 411, "authorship": 411, "auto": [12, 14, 408, 410], "auto_tutori": 334, "autocorr": 124, "autocorrfingerprint": 124, "autodoc": 408, "automat": [27, 102, 168, 234, 321, 382, 396, 407, 408, 409, 417, 419, 420, 425, 426], "avail": [2, 107, 119, 121, 122, 124, 130, 154, 156, 157, 158, 192, 215, 217, 241, 269, 270, 281, 347, 348, 349, 365, 366, 369, 372, 373, 387, 392, 394, 396, 397, 406, 407, 408, 409, 411, 413, 414, 416, 418, 419, 420, 421, 422, 425, 426], "available_acq_funct": 370, "avalon": 124, "avalonfingerprint": 124, "averag": [250, 381, 382, 404, 418, 422], "avoid": [186, 298, 338, 408, 409, 413, 414, 418, 420], "awai": 424, "awar": [387, 403, 404, 412, 421], "ax": [340, 361, 364, 381, 382, 403, 404], "axes3d": [340, 382], "axi": [184, 215, 338, 378, 381, 382, 387, 388, 390, 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"baybe.simulation.transfer_learning.simulate_transfer_learning", "baybe.surrogates", "baybe.surrogates.bandit", "BetaBernoulliMultiArmedBanditSurrogate", "baybe.surrogates.base", "IndependentGaussianSurrogate", "Surrogate", "SurrogateProtocol", "baybe.surrogates.custom", "CustomONNXSurrogate", "baybe.surrogates.custom.register_custom_architecture", "baybe.surrogates.gaussian_process", "baybe.surrogates.gaussian_process.core", "GaussianProcessSurrogate", "baybe.surrogates.gaussian_process.kernel_factory", "KernelFactory", "PlainKernelFactory", "baybe.surrogates.gaussian_process.kernel_factory.to_kernel_factory", "baybe.surrogates.gaussian_process.presets", "baybe.surrogates.gaussian_process.presets.core", "GaussianProcessPreset", "baybe.surrogates.gaussian_process.presets.core.make_gp_from_preset", "baybe.surrogates.gaussian_process.presets.default", "DefaultKernelFactory", "baybe.surrogates.gaussian_process.presets.edbo", "EDBOKernelFactory", "baybe.surrogates.linear", 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