Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

[ENH] Neat and automated transfer learning with OPTIMADE API for auto-adjusted problem-specific ML model generation on the fly #16

Merged
merged 50 commits into from
Apr 4, 2024
Merged
Changes from 1 commit
Commits
Show all changes
50 commits
Select commit Hold shift + click to select a range
55043df
(modelAdjusters) set up scaffold for the submodule
amkrajewski Mar 27, 2024
bf83909
(MA) documentation and initialization of `LocalAdjuster`
amkrajewski Mar 27, 2024
7408aed
(MA) minor initialization additions and 2 plotting helper functions
amkrajewski Mar 27, 2024
bd93bde
(core) added `plotly` to the requirements
amkrajewski Mar 27, 2024
f1af828
(MA) finalized the key `adjust` routine
amkrajewski Mar 27, 2024
6825060
(MA) aded returns to the `adjust` routine
amkrajewski Mar 27, 2024
d69151b
(MA) add a message if ClearML is to be used in case someone does it o…
amkrajewski Mar 27, 2024
3a4b7a0
(MA) improved memory handling during adjustments
amkrajewski Mar 28, 2024
2faea84
(MA) implemented a hyperparameter search matrix for 27 common options…
amkrajewski Mar 28, 2024
47e3fbf
(MA) implemented a hyperparameter search matrix for 27 common options…
amkrajewski Mar 28, 2024
a3a6c4c
(MA) added `optimade` to the `dev` requirements
amkrajewski Mar 28, 2024
96c3220
(MA) implemented initialization of `OPTIMADEAdjuster` and its docstrings
amkrajewski Mar 28, 2024
e07e7f6
(MA) implemented querying OPTIMADE and passing structures to featuriz…
amkrajewski Mar 28, 2024
a823eca
(core) added `[http_client]` to the `optimade` requirement needed for…
amkrajewski Mar 28, 2024
637f1bb
(MA) added entry name collection to the `OPTIMADEAdjuster`
amkrajewski Mar 28, 2024
889cad5
(MA) upped the default result number limit to `10000` and added it as…
amkrajewski Mar 28, 2024
2525b2e
(core) removed info about importing from the top `pysipfenn` namespac…
amkrajewski Mar 28, 2024
7889c30
(MA) finalized the `fetchAndFeturize` routine of `OPTIMADEAdjuster`,…
amkrajewski Mar 28, 2024
71c8557
(MA) add a message on possible degeneracy of datasets from overlappi…
amkrajewski Mar 28, 2024
3c5c290
(MA) added class parameter of `validationLabels`, assigned at every …
amkrajewski Mar 28, 2024
a8fd4cd
(MA) improved several printouts
amkrajewski Mar 28, 2024
df8c77c
(MA) added assertions that data to operate on is available before tu…
amkrajewski Mar 28, 2024
5209b22
(MA) added automatic shuffling of the OPTIMADE-obtained data
amkrajewski Mar 29, 2024
2cbcbc1
(core) limit the convenience import scope of the top level `__init__…
amkrajewski Mar 29, 2024
4919926
(MA) distributed optional dependency imports as needed
amkrajewski Mar 29, 2024
6e69976
(deps) moved `plotly` from optional to required dependencies
amkrajewski Mar 29, 2024
1f6ec51
(core) small addition to the top level imports
amkrajewski Mar 29, 2024
b7bb2c4
(core) reverted the `__init__.py` scope narrowing for the top level …
amkrajewski Mar 29, 2024
231bd5f
(MA) aded tracking of the compositions coming in from OPTIMADE; not u…
amkrajewski Mar 29, 2024
cb02fb8
(MA) plotting style improvements
amkrajewski Mar 29, 2024
31cad70
(MA) added a convenience function for highlighting points at given in…
amkrajewski Mar 29, 2024
01d646f
(MA) added reduced formula homogenization just in case
amkrajewski Mar 29, 2024
81b41de
(MA) added printout on the number of unique compositions at the end o…
amkrajewski Mar 29, 2024
6858fd4
(MA) added population of validation labels with "Training" after data…
amkrajewski Mar 29, 2024
36fce5a
(MA) improved target path documentation
amkrajewski Mar 29, 2024
ff16218
(MA) added ETA printouts to the hyperparameter search
amkrajewski Mar 29, 2024
bedfc09
(MA) bugfix at CSV data ingestion which did not expect default pySIPF…
amkrajewski Mar 30, 2024
a079d36
(MA) additional assertiona at the plotting step
amkrajewski Mar 30, 2024
e024222
(MA) general minor improvements including populating `self.validation…
amkrajewski Mar 30, 2024
8d94133
(test) added an example NumPy file with stored descriptor data
amkrajewski Mar 30, 2024
8aa6dda
(test) added an example CSV file with stored descriptor data
amkrajewski Mar 30, 2024
6316916
(test) added an example NumPy file with a stored target data array
amkrajewski Mar 30, 2024
87fb74e
(test) added an example CSV file with a stored target data table
amkrajewski Mar 30, 2024
8d635af
(test) added a pretty complete testing suite for model adjusters; tes…
amkrajewski Mar 30, 2024
f6e92e0
(test) improved `ModelAdjusters` test documentation
amkrajewski Mar 30, 2024
57eb3e5
(MA) reduced hyperparameter search epoch *default* number to 20 and i…
amkrajewski Apr 3, 2024
bd354c9
(MA) added a set of assertions to the `OPTIMADEAdjuster` initialization
amkrajewski Apr 3, 2024
785dabb
(MA) added an assertion more than no data was fetched, so that the er…
amkrajewski Apr 3, 2024
ac819da
(MA) implemented `endpointOverride` parameter to allow user to specif…
amkrajewski Apr 3, 2024
4c12c21
(tests) added testing procedure for endpoint overriding
amkrajewski Apr 3, 2024
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
Next Next commit
(test) added an example CSV file with a stored target data table
  • Loading branch information
amkrajewski committed Mar 30, 2024

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature.
commit 87fb74e65442a1a38371afa4d872a68eff9dd3dc
53 changes: 53 additions & 0 deletions pysipfenn/tests/testCaseFiles/AdjusterTestTargets.csv
Original file line number Diff line number Diff line change
@@ -0,0 +1,53 @@
Name, E_f [eV/atom]
1,0.11204700625000008
2,4.0003046025
3,-0.2837863701674114
4,-0.3390229200000003
5,-0.17997961958333317
6,-0.0791259005555555
7,0.004546606250000214
8,-0.3278120625000002
9,4.4154639174999994
10,-0.9682736355555556
11,-0.16495270666666784
12,3.4404967875000008
13,0.989534965
14,-0.17180871000000053
15,0.24268204250000025
16,3.2851498774999985
17,0.4826709725520833
18,0.8575663433333327
19,-0.15532792000000128
20,3.5336190875
21,3.4123461724999995
22,-0.08306756583333315
23,3.6542583874999996
24,-0.26425716500000157
25,0.0352760779999997
26,-0.19337707321428713
27,-0.6388277630555544
28,-0.5461846583333335
29,-0.7075618358333339
30,-0.5300890800000015
31,0.17000970687500017
32,0.035313649999999086
33,3.5496084325000012
34,-0.11673426059523706
35,-0.21550866821428574
36,-0.14759064909598255
37,-0.12148937464285682
38,-0.22380490500000047
39,-0.1422538353571444
40,0.07023631500000072
41,0.18032264750000015
42,-0.36177632333333304
43,-0.131107012857143
44,-0.2944636875000004
45,-0.17348738892857188
46,-0.3059225313095238
47,-0.6188369750000007
48,1.1871788166666672
49,-0.1811493189285715
50,3.1963209299999997
51,0.005689999999998936
52,-0.6340091025000003