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Multitask Models #80

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Dec 11, 2020
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10fb2d8
Multitask model demo using Botorch and streamlit
marcosfelt Oct 6, 2020
2fd4c7b
Create figures for paper
marcosfelt Oct 6, 2020
445a1c4
Add MTBO strategy
marcosfelt Oct 7, 2020
8f60643
Finish code for multitask strategy
marcosfelt Oct 7, 2020
c9a90f2
Add CategoricalEI wrapper
marcosfelt Oct 7, 2020
76c1a3a
new benchmark
dswigh Oct 7, 2020
8f7969d
add new benchmark
dswigh Oct 7, 2020
b11101e
update of kin model
dswigh Oct 7, 2020
21a07d6
Change transform to include option for one-hot or descriptors
marcosfelt Oct 7, 2020
1cca238
Use a vendored version of blitz as a stopgap
marcosfelt Oct 7, 2020
9cf8b4d
Change un_transform to use categorical_method
marcosfelt Oct 8, 2020
c1d95ac
Add Reizman Suzuki, fix some problems with transform
marcosfelt Oct 8, 2020
834bec2
Add 5 cases of MIT kinetic model
dswigh Oct 8, 2020
bbf0c83
Run comparison of multitask and single task on Baumgartner dataset
marcosfelt Oct 8, 2020
dc0442d
Update baumgartner
marcosfelt Oct 8, 2020
b0e852e
Merge in multitask
marcosfelt Oct 8, 2020
62b38bc
Add kinetics study
marcosfelt Oct 8, 2020
c0de18d
--amend
marcosfelt Oct 8, 2020
9e9c4e8
Run similar kinetics study
marcosfelt Oct 8, 2020
d9928e7
Finish kinetic stuides
marcosfelt Oct 8, 2020
41f42c7
Finish work for NIPs paper
marcosfelt Oct 10, 2020
8e57818
Get tutorials back into proper state
marcosfelt Oct 15, 2020
cbc2b0e
updated doc strings
dswigh Oct 21, 2020
2f3eb92
Update docs
marcosfelt Nov 10, 2020
7773e9d
Merge branch 'dsw46_kin' of https://github.com/sustainable-processes/…
marcosfelt Nov 10, 2020
84e1713
Merge in Daniel's branch
marcosfelt Nov 10, 2020
357f614
Update multitask tests
marcosfelt Nov 10, 2020
22cbc16
Lock again
marcosfelt Nov 11, 2020
03156ef
Change to pyhton 3.7
marcosfelt Nov 11, 2020
7a0f812
Fix transforms to comply with new API
marcosfelt Dec 8, 2020
4bac186
Fix Github actions and lock poetry
marcosfelt Dec 8, 2020
d8ec337
Remove typing extensions
marcosfelt Dec 8, 2020
dd4c32c
Remove typing
marcosfelt Dec 8, 2020
38113d1
Add snobfit
marcosfelt Dec 9, 2020
df13cfa
Remove typing package
marcosfelt Dec 9, 2020
bd272a2
Remove docs from MIT test cases
marcosfelt Dec 9, 2020
995982e
Merge in Master
marcosfelt Dec 11, 2020
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1 change: 1 addition & 0 deletions .github/workflows/ci.yml
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Expand Up @@ -49,6 +49,7 @@ jobs:
name: ${{ github.sha }}-build
path: dist/



# # Publish to pypi on version change
# publish:
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295 changes: 295 additions & 0 deletions docs/source/Tutorial_MIT_kin.ipynb

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98 changes: 42 additions & 56 deletions docs/source/tutorial.ipynb

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{"runner": {"num_initial_experiments": null, "max_iterations": 20, "batch_size": 1, "f_tol": 1e-05, "max_restarts": 0}, "strategy": {"name": "MTBO", "transform": {"transform_domain": [{"type": "ContinuousVariable", "is_objective": false, "name": "conc_cat", "description": "catalyst concentration", "units": null, "bounds": [0.000835, 0.004175]}, {"type": "ContinuousVariable", "is_objective": false, "name": "t", "description": "reaction time", "units": null, "bounds": [60.0, 600.0]}, {"type": "CategoricalVariable", "is_objective": false, "name": "cat_index", "description": "Choice of catalyst", "units": null, "levels": [0, 1, 2, 3, 4, 5, 6, 7], "ds": null}, {"type": "ContinuousVariable", "is_objective": false, "name": "temperature", "description": "Reactor temperature in degress celsius", "units": null, "bounds": [30.0, 110.0]}, {"type": "ContinuousVariable", "is_objective": true, "name": "y", "description": "yield (%)", "units": null, "bounds": [0.0, 100.0]}], "name": "Transform", 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{}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}, {}]}}
Original file line number Diff line number Diff line change
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{"runner": {"num_initial_experiments": null, "max_iterations": 20, "batch_size": 1, "f_tol": 1e-05, "max_restarts": 0}, "strategy": {"name": "MTBO", "transform": {"transform_domain": [{"type": "ContinuousVariable", "is_objective": false, "name": "conc_cat", "description": "catalyst concentration", "units": null, "bounds": [0.000835, 0.004175]}, {"type": "ContinuousVariable", "is_objective": false, "name": "t", "description": "reaction time", "units": null, "bounds": [60.0, 600.0]}, {"type": "CategoricalVariable", "is_objective": false, "name": "cat_index", "description": "Choice of catalyst", "units": null, "levels": [0, 1, 2, 3, 4, 5, 6, 7], "ds": null}, {"type": "ContinuousVariable", "is_objective": false, "name": "temperature", "description": "Reactor temperature in degress celsius", "units": null, "bounds": [30.0, 110.0]}, {"type": "ContinuousVariable", "is_objective": true, "name": "y", "description": "yield (%)", "units": null, "bounds": [0.0, 100.0]}], "name": "Transform", 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