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4 changes: 3 additions & 1 deletion latest/_modules/baybe/utils/botorch_wrapper.html
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Expand Up @@ -994,6 +994,8 @@ <h1>Source code for baybe.utils.botorch_wrapper</h1><div class="highlight"><pre>
<span class="kn">import</span> <span class="nn">torch</span>
<span class="kn">from</span> <span class="nn">botorch.test_functions</span> <span class="kn">import</span> <span class="n">SyntheticTestFunction</span>

<span class="kn">from</span> <span class="nn">baybe.utils.torch</span> <span class="kn">import</span> <span class="n">DTypeFloatTorch</span>


<div class="viewcode-block" id="botorch_function_wrapper">
<a class="viewcode-back" href="../../../_autosummary/baybe.utils.botorch_wrapper.botorch_function_wrapper.html#baybe.utils.botorch_wrapper.botorch_function_wrapper">[docs]</a>
Expand All @@ -1012,7 +1014,7 @@ <h1>Source code for baybe.utils.botorch_wrapper</h1><div class="highlight"><pre>

<span class="k">def</span> <span class="nf">wrapper</span><span class="p">(</span><span class="o">*</span><span class="n">x</span><span class="p">:</span> <span class="nb">float</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="nb">float</span><span class="p">:</span>
<span class="c1"># Cast the provided list of floats to a tensor.</span>
<span class="n">x_tensor</span> <span class="o">=</span> <span class="n">torch</span><span class="o">.</span><span class="n">tensor</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
<span class="n">x_tensor</span> <span class="o">=</span> <span class="n">torch</span><span class="o">.</span><span class="n">tensor</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">dtype</span><span class="o">=</span><span class="n">DTypeFloatTorch</span><span class="p">)</span>
<span class="n">result</span> <span class="o">=</span> <span class="n">test_function</span><span class="o">.</span><span class="n">forward</span><span class="p">(</span><span class="n">x_tensor</span><span class="p">)</span>
<span class="c1"># We do not need to return a tuple here.</span>
<span class="k">return</span> <span class="nb">float</span><span class="p">(</span><span class="n">result</span><span class="p">)</span>
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2 changes: 2 additions & 0 deletions latest/_sources/examples/Backtesting/full_initial_data.md.txt
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Expand Up @@ -193,6 +193,8 @@ results = simulate_scenarios(






The following lines plot the results and save the plot in run_full_initial_data.png

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124 changes: 62 additions & 62 deletions latest/_sources/examples/Backtesting/full_lookup.md.txt
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Expand Up @@ -252,68 +252,68 @@ C)=C1)C')
_______________________________________smiles_to_mordred_features - 0.1s, 0.0min


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Now we create another campaign that treats the substances as simple one-hot encoded
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22 changes: 9 additions & 13 deletions latest/_sources/examples/Basics/campaign.md.txt
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Expand Up @@ -119,13 +119,9 @@ print(recommendation)


Recommended measurements with batch_size = 2:
Solvent Base Ligand Temperature \
81 Butyornitrile Potassium acetate (t-Bu)PhCPhos 90.0
271 DMAc Potassium pivalate BrettPhos 90.0

Concentration
81 0.057
271 0.100
Solvent Base Ligand Temperature Concentration
26 DMAc Cesium acetate (t-Bu)PhCPhos 120.0 0.153
170 DMAc Cesium acetate BrettPhos 120.0 0.153


Adding target values is done by creating a new column in the `recommendation`
Expand All @@ -143,13 +139,13 @@ print(recommendation)


Recommended experiments with fake measured values:
Solvent Base Ligand Temperature \
81 Butyornitrile Potassium acetate (t-Bu)PhCPhos 90.0
271 DMAc Potassium pivalate BrettPhos 90.0
Solvent Base Ligand Temperature Concentration \
26 DMAc Cesium acetate (t-Bu)PhCPhos 120.0 0.153
170 DMAc Cesium acetate BrettPhos 120.0 0.153

Concentration yield
81 0.057 6.280944
271 0.100 30.875412
yield
26 6.612129
170 22.163065



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29 changes: 17 additions & 12 deletions latest/_sources/examples/Basics/recommenders.md.txt
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Expand Up @@ -266,10 +266,15 @@ print(recommendation)


Recommended experiments:
Solvent Base Ligand Temperature Concentration
273 DMAc Potassium pivalate BrettPhos 105.0 0.057
97 DMAc Potassium acetate (t-Bu)PhCPhos 120.0 0.100
60 DMAc Cesium pivalate (t-Bu)PhCPhos 120.0 0.057
Solvent Base Ligand \
380 DMAc Potassium acetate Di-tert-butylphenylphosphine
270 DMAc Potassium pivalate BrettPhos
328 Butyl Ester Cesium pivalate Di-tert-butylphenylphosphine

Temperature Concentration
380 90.0 0.153
270 90.0 0.057
328 105.0 0.100



Expand All @@ -282,15 +287,15 @@ print(recommendation)


Recommended experiments with fake measured values:
Solvent Base Ligand Temperature Concentration \
273 DMAc Potassium pivalate BrettPhos 105.0 0.057
97 DMAc Potassium acetate (t-Bu)PhCPhos 120.0 0.100
60 DMAc Cesium pivalate (t-Bu)PhCPhos 120.0 0.057
Solvent Base Ligand \
380 DMAc Potassium acetate Di-tert-butylphenylphosphine
270 DMAc Potassium pivalate BrettPhos
328 Butyl Ester Cesium pivalate Di-tert-butylphenylphosphine

yield
273 20.940115
97 23.831702
60 15.140231
Temperature Concentration yield
380 90.0 0.153 24.220784
270 90.0 0.057 13.220068
328 105.0 0.100 21.426046



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48 changes: 24 additions & 24 deletions latest/_sources/examples/Constraints_Discrete/custom_constraints.md.txt
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Expand Up @@ -129,30 +129,30 @@ constraint = DiscreteCustomConstraint(
searchspace = SearchSpace.from_product(parameters=parameters, constraints=[constraint])
```

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48 changes: 24 additions & 24 deletions latest/_sources/examples/Constraints_Discrete/exclusion_constraints.md.txt
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Expand Up @@ -127,30 +127,30 @@ searchspace = SearchSpace.from_product(
)
```

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