From a861b914cf33edb873c0c393e456c3863a0e0889 Mon Sep 17 00:00:00 2001 From: Kobi Felton Date: Fri, 10 Feb 2023 21:41:28 +0000 Subject: [PATCH] Fix no maximization saving (#236) --- scripts/train_emulators/README.md | 12 +- .../baumgartner_aniline_cn_crosscoupling.png | Bin 38209 -> 42311 bytes ...r_aniline_cn_crosscoupling_descriptors.png | Bin 38032 -> 42565 bytes ...artner_aniline_cn_crosscoupling_scores.csv | 4 +- .../results/reizman_suzuki_case_1.png | Bin 53756 -> 62684 bytes .../results/reizman_suzuki_case_2.png | Bin 52307 -> 60416 bytes .../results/reizman_suzuki_case_3.png | Bin 53006 -> 62112 bytes .../results/reizman_suzuki_case_4.png | Bin 57905 -> 63014 bytes .../results/reizman_suzuki_scores.csv | 8 +- scripts/train_emulators/train_emulators.py | 1 - .../baumgartner_aniline_cn_crosscoupling.json | 367 +---------------- ...er_aniline_cn_crosscoupling_predictor_0.pt | Bin 26391 -> 26079 bytes ...er_aniline_cn_crosscoupling_predictor_1.pt | Bin 26391 -> 26079 bytes ...er_aniline_cn_crosscoupling_predictor_2.pt | Bin 26391 -> 26079 bytes ...er_aniline_cn_crosscoupling_predictor_3.pt | Bin 26391 -> 26079 bytes ...er_aniline_cn_crosscoupling_predictor_4.pt | Bin 26391 -> 26079 bytes ..._aniline_cn_crosscoupling_descriptors.json | 370 +----------------- ...n_crosscoupling_descriptors_predictor_0.pt | Bin 20247 -> 19935 bytes ...n_crosscoupling_descriptors_predictor_1.pt | Bin 20247 -> 19935 bytes ...n_crosscoupling_descriptors_predictor_2.pt | Bin 20247 -> 19935 bytes ...n_crosscoupling_descriptors_predictor_3.pt | Bin 20247 -> 19935 bytes ...n_crosscoupling_descriptors_predictor_4.pt | Bin 20247 -> 19935 bytes .../reizman_suzuki_case_1.json | 320 +-------------- .../reizman_suzuki_case_1_predictor_0.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_1_predictor_1.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_1_predictor_2.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_1_predictor_3.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_1_predictor_4.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_2.json | 320 +-------------- .../reizman_suzuki_case_2_predictor_0.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_2_predictor_1.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_2_predictor_2.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_2_predictor_3.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_2_predictor_4.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_3.json | 320 +-------------- .../reizman_suzuki_case_3_predictor_0.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_3_predictor_1.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_3_predictor_2.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_3_predictor_3.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_3_predictor_4.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_4.json | 320 +-------------- .../reizman_suzuki_case_4_predictor_0.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_4_predictor_1.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_4_predictor_2.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_4_predictor_3.pt | Bin 30487 -> 30175 bytes .../reizman_suzuki_case_4_predictor_4.pt | Bin 30487 -> 30175 bytes summit/domain.py | 2 + summit/tests/test_benchmarks.py | 10 +- summit/tests/test_domain.py | 6 +- 49 files changed, 28 insertions(+), 2032 deletions(-) diff --git a/scripts/train_emulators/README.md b/scripts/train_emulators/README.md index 1b274e62..1c16fc34 100644 --- a/scripts/train_emulators/README.md +++ b/scripts/train_emulators/README.md @@ -5,13 +5,13 @@ The `train_emulators.py` script will train emulators and create this report. This is the data from training of the reizman suzuki benchmark for 1000 epochs with 5 cross-validation folds. | case | avg_fit_time | avg_val_r2 | avg_val_RMSE | avg_test_r2 | avg_test_RMSE | |:-------|---------------:|-------------:|---------------:|--------------:|----------------:| -| case_1 | 8.63 | 0.82 | 11.14 | 0.93 | 7.54 | -| case_2 | 8.8 | 0.61 | 5.38 | 0.66 | 4.99 | -| case_3 | 8.24 | 0.78 | 12.91 | 0.84 | 11.9 | -| case_4 | 8.31 | 0.7 | 15.67 | 0.73 | 14.06 | +| case_1 | 3.52 | 0.81 | 11.21 | 0.93 | 7.66 | +| case_2 | 3.58 | 0.59 | 5.54 | 0.67 | 4.91 | +| case_3 | 3.61 | 0.76 | 13.11 | 0.84 | 12.04 | +| case_4 | 3.6 | 0.7 | 15.99 | 0.74 | 13.8 | ## Baumgartner C-N Cross Cross Coupling This is the data from training of the Baumgartner C-N aniline cross-coupling benchmark for 1000 epochs with 5 cross-validation folds. | case | avg_fit_time | avg_val_r2 | avg_val_RMSE | avg_test_r2 | avg_test_RMSE | |:------------|---------------:|-------------:|---------------:|--------------:|----------------:| -| one-hot | 8.17 | 0.8 | 0.18 | 0.89 | 0.13 | -| descriptors | 8.19 | 0.86 | 0.15 | 0.91 | 0.11 | +| one-hot | 3.54 | 0.79 | 0.18 | 0.88 | 0.13 | +| descriptors | 3.52 | 0.84 | 0.16 | 0.9 | 0.12 | diff --git a/scripts/train_emulators/results/baumgartner_aniline_cn_crosscoupling.png b/scripts/train_emulators/results/baumgartner_aniline_cn_crosscoupling.png index 022780cc92c53a44b8a3796af79b97c71ad5eba9..0fa15ebc9609b0aa7fc9a97028d094a06818da73 100644 GIT binary patch literal 42311 zcmeEug;!PG8zu;XL5Qd{C@CM(C3R8hR#8If?(UQjK}taBP(TnVk?xd`?(WVD(mn50 zzu)|3*36oJU|0)b$+`QSz4yD{c%J7y0gvS+aIcVFK|@2sm68;FiiU=puevwFX6*6wt=_>OnyJb4Y#TQrJTfAqni^d!Gd-U?|dg?kGC$m2B6=vpw zf-VOGX`%{!n#-4m@7&K!xF0}=EN5;BpAaSwBo+vW7>YDYN}6r977b05DANPl67yY6g!SAmywvVq^sDFQ5$GXua z_UF>NR~O3uTq#NX_yN(MOD|(wS^9G&wf2Mm42tvr2mODqX=988r8A~aE!!7cTr7-G z!C%drw`gH4|K~ER{NI;ZFX%24Q@s}3<{ROYPm}JfRR`2qK3)_84meKPqw5P)=UY@U 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zILP4Wv7)E(O_zm`8cXMC;GIc<2n@O9q4EZ(1x}fIWKM36~Ig@jZS zjVH#&wt-@_3QA05dI}(%nO}%JPg)$?( tyfz+krsJ7%-IOHye>~m)|NiIa!n%*R*#8uq_o3i_(&F-B1tR({{|9>Sfzki~ diff --git a/scripts/train_emulators/results/reizman_suzuki_scores.csv b/scripts/train_emulators/results/reizman_suzuki_scores.csv index 559a6e4e..b3171674 100644 --- a/scripts/train_emulators/results/reizman_suzuki_scores.csv +++ b/scripts/train_emulators/results/reizman_suzuki_scores.csv @@ -1,5 +1,5 @@ case,avg_fit_time,avg_score_time,avg_val_r2,avg_val_neg_root_mean_squared_error,avg_test_r2,avg_test_neg_root_mean_squared_error -case_1,8.6258864402771,0.005854988098144531,0.8212155526088756,-11.137054443359375,0.9295815380048114,-7.543151896248529 -case_2,8.79561619758606,0.00565180778503418,0.605790245122981,-5.384605264663696,0.6605449615937999,-4.99218215483449 -case_3,8.240145397186279,0.00576167106628418,0.7760751544224982,-12.907710647583007,0.842104321811395,-11.899007938905271 -case_4,8.307093811035156,0.005579137802124023,0.7043271376927565,-15.66837387084961,0.7326339105287581,-14.055312980735687 +case_1,3.524441385269165,0.0019971370697021485,0.8133778193051648,-11.210040664672851,0.9277257528325263,-7.659243144643234 +case_2,3.584489107131958,0.0018500328063964845,0.5875258046769148,-5.542116260528564,0.6731724135929321,-4.914557483011899 +case_3,3.61135573387146,0.0018646240234375,0.7575032073182122,-13.106094932556152,0.8388203899628657,-12.040626679884866 +case_4,3.5974781036376955,0.001851367950439453,0.6979552061032572,-15.986057090759278,0.7417433519970528,-13.803447416357022 diff --git a/scripts/train_emulators/train_emulators.py b/scripts/train_emulators/train_emulators.py index 8099c7d0..d9406c85 100644 --- a/scripts/train_emulators/train_emulators.py +++ b/scripts/train_emulators/train_emulators.py @@ -102,7 +102,6 @@ def _train_baumgartner(use_descriptors=False, show_plots=False, save_plots=True) domain, dataset=ds, regressor=ANNRegressor, - output_variable_names=["yield"], descriptors_features=["catalyst", "base"] if use_descriptors else [], ) res = exp.train( diff --git a/summit/benchmarks/models/baumgartner_aniline_cn_crosscoupling/baumgartner_aniline_cn_crosscoupling.json b/summit/benchmarks/models/baumgartner_aniline_cn_crosscoupling/baumgartner_aniline_cn_crosscoupling.json index 5442f966..7ab5f9d1 100644 --- a/summit/benchmarks/models/baumgartner_aniline_cn_crosscoupling/baumgartner_aniline_cn_crosscoupling.json +++ b/summit/benchmarks/models/baumgartner_aniline_cn_crosscoupling/baumgartner_aniline_cn_crosscoupling.json @@ -1,366 +1 @@ -{ - "domain" : [ - { - "type" : "CategoricalVariable", - "is_objective": false, - "name" : "catalyst", - "description" : "Catalyst type", - "units" : null, - "levels" : [ - "tBuXPhos", - "tBuBrettPhos", - "AlPhos" - ], - "ds" : { - "index" : [ - "tBuXPhos", - "tBuBrettPhos", - "AlPhos" - ], - "columns": [ - [ - "area_cat", - "DATA" - ], - [ - "M2_cat", - "DATA" - ] - ], - "data" : [ 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