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Fix/visualize results #96
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474f6f6
fix: call baselies.py from reproduce_results.py script
875efcf
feat: add max_eval to visualize results
9921657
Merge branch 'main' into feat/implement-baselines-in-script
kbiniek 3ecade5
feat: save baseline plots in plots/baselines/
kbiniek 03b44e7
Fixed that no nmr_only = Trues were created
4b4a022
Adapt reproduce results to pass the correct max_evals
ff6efcd
Add f1-score to plotted metrics and enable the label
1a8c0f1
Merge branch 'feat/implement-baselines-in-script' into fix/visualize_…
61f5b81
Add dataframe statistics to reproduce script
cc65342
Actually add the function call to run the results
29fbdc0
Add the subprocess run to the function of df statistics
6bcf355
Add metrics with 20 + cleanup on metricss
d817dd6
See last commit
06d4d69
feat: correct structuring of scripts
83e3bc3
remove redundant fc tn
1bb2e9b
remove max evals
46e4715
Add run_baselines() to reproduce script
93e4cff
fix: remove long comment at start of script
01d5ae2
feat: add "legend" param to optionally plot legends
f1a5d4e
rename baseline selector
6f18af0
Merge branch 'fix/visualize_results' of https://github.com/mlederbaue…
7e9f27c
finetuning the baselines scripts xD
59ba4fe
max_eval = 1 results
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| metrics/ | ||
| mlruns/ | ||
| scratch/ | ||
| dataset/ | ||
| plots/ | ||
| data/ | ||
| # metrics/ | ||
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| docs/source | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,25 +1,49 @@ | ||
| target,model_targets,model,nmr_only,dataset_fraction,max_evals,accuracy_mean,accuracy_lb,accuracy_hb,f1_mean,f1_lb,f1_hb | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.01,3,0.5058823529411764,0.46903747319483347,0.5427272326875194,0.525925742192223,0.4851878096297068,0.5666636747547392 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.01,3,0.06470588235294118,0.030635374759868085,0.09877638994601429,0.08636157959687371,0.03966676646122087,0.13305639273252656 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.01,3,0.03529411764705882,0.01595977555433784,0.05462845973977981,0.041181139122315594,0.017173054912510904,0.06518922333212028 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.1,3,0.5041297935103245,0.47971363569262876,0.5285459513280203,0.507117600161758,0.4822071364397943,0.5320280638837217 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.1,3,0.06548672566371681,0.05819033705083736,0.07278311427659627,0.09252484300302127,0.08395637262641044,0.10109331337963211 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.1,3,0.05162241887905604,0.04166242641784486,0.06158241134026722,0.058516000791620684,0.04638311412994394,0.07064888745329742 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.5,3,0.49965075669383,0.49337506938944115,0.505926443998219,0.5000578704106552,0.4935612606620888,0.5065544801592217 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.5,3,0.06187427240977881,0.058395766411096006,0.06535277840846161,0.082683127199205,0.07829081930268664,0.08707543509572335 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,0.5,3,0.05372526193247963,0.050042314398458236,0.05740820946650103,0.05802572886695826,0.05414810474032928,0.06190335299358724 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,1.0,3,0.5044554455445545,0.4973103137192605,0.5116005773698484,0.5057493447398278,0.4986128796558878,0.5128858098237679 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,1.0,3,0.0627256843331392,0.060436946191957476,0.06501442247432092,0.0839813406413514,0.08049729203671255,0.08746538924599026 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_ligand,True,1.0,3,0.053377984857309255,0.05029433048203211,0.0564616392325864,0.056778787239151515,0.05353046998226371,0.06002710449603932 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,3,0.6323529411764706,0.5656343461925937,0.6990715361603475,0.49350566500917703,0.40976646143588563,0.5772448685824684 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,3,0.6058823529411764,0.5591503831326147,0.6526143227497382,0.4590187951703406,0.40134371692629056,0.5166938734143907 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,3,0.07352941176470588,0.04026239466391031,0.10679642886550146,0.013180538072178938,0.0035781335667639056,0.022782942577593973 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,3,0.5504347826086956,0.5318515382893808,0.5690180269280104,0.39115298476660565,0.3692923496172117,0.4130136199159996 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,3,0.48434782608695653,0.4540080750495723,0.5146875771243408,0.3170652635457896,0.2835364865123042,0.35059404057927507 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,3,0.04579710144927537,0.032119694592215864,0.05947450830633487,0.004588130729867313,0.0022739116381336392,0.0069023498216009855 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,3,0.582213209733488,0.5653184319174177,0.5991079875495583,0.4287331732475139,0.4085006111881631,0.44896573530686473 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,3,0.5331402085747394,0.5231075895481314,0.5431728276013474,0.37089044921066844,0.3593313499013468,0.3824495485199901 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,3,0.07363847045191194,0.06268257012397949,0.08459437077984439,0.010439663956871964,0.007365014971372833,0.013514312942371095 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,3,0.5614443797320908,0.553622739904657,0.5692660195595246,0.4038103418492868,0.3945499679316787,0.41307071576689497 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,3,0.5454280722189866,0.5386138801269157,0.5522422643110575,0.38504003512364116,0.37709529074375503,0.3929847795035273 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,3,0.07443214909726266,0.07054085806720904,0.07832344012731628,0.010355603186241442,0.009309143273654555,0.01140206309882833 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.01,0,0.5011065812463599,0.4965175326444776,0.5056956298482421,0.5014009988423164,0.4967589741412302,0.5060430235434025 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.01,0,0.0787711124053582,0.076373215967909,0.0811690088428073,0.1051106235740993,0.1008328543117485,0.1093883928364501 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.01,0,0.0534653465346534,0.0517809762905,0.0551497167788069,0.0573288138474562,0.0553372163568755,0.0593204113380369 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.1,0,0.5039895165987187,0.4984222433086742,0.5095567898887632,0.504246990530499,0.4987109548060941,0.509783026254904 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.1,0,0.0612987769365171,0.0595718614642057,0.0630256924088285,0.0837710216423869,0.0806545778623966,0.0868874654223772 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.1,0,0.0527955736750145,0.0492725631884355,0.0563185841615936,0.0565026556395903,0.0528037260864958,0.0602015851926848 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.5,0,0.5038147932440302,0.4958390463414746,0.5117905401465859,0.5041135779082694,0.4960944460696257,0.512132709746913 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.5,0,0.0625800815375655,0.0607815000270324,0.0643786630480985,0.0837624472075781,0.0809442246601338,0.0865806697550224 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.5,0,0.0507862550960978,0.0484046007238828,0.0531679094683128,0.0542342326529993,0.0520807848007603,0.0563876805052384 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,1.0,0,0.4997087944088527,0.4913975950068232,0.5080199938108821,0.500011318464902,0.4918249287029309,0.508197708226873 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,1.0,0,0.0614735002912055,0.0584238075564098,0.0645231930260013,0.0816686938778326,0.0781750919214746,0.0851622958341906 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,1.0,0,0.0521840419336051,0.0502328284051481,0.0541352554620621,0.0563427574367348,0.0541715935384499,0.0585139213350196 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,0,0.0875072801397786,0.0831329211541471,0.0918816391254102,0.01413505179764,0.0127848826883133,0.0154852209069667 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,0,0.0926033779848573,0.0845917111091493,0.1006150448605652,0.0158704018957468,0.0132779342365727,0.018462869554921 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,0,0.0875072801397786,0.0831329211541471,0.0918816391254102,0.01413505179764,0.0127848826883133,0.0154852209069667 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,0,0.0712288875946418,0.0657956076933005,0.0766621674959831,0.0095570714232258,0.008181721990006,0.0109324208564457 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.01,0,0.5011065812463599,0.4965175326444776,0.5056956298482421,0.5014009988423164,0.4967589741412302,0.5060430235434025 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.01,0,0.0787711124053582,0.07637321596790903,0.08116900884280737,0.10511062357409932,0.10083285431174853,0.10938839283645012 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.01,0,0.05346534653465347,0.05178097629050004,0.0551497167788069,0.057328813847456236,0.055337216356875565,0.05932041133803691 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.1,0,0.5039895165987187,0.49842224330867424,0.5095567898887632,0.504246990530499,0.4987109548060941,0.509783026254904 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.1,0,0.06129877693651718,0.05957186146420578,0.06302569240882858,0.08377102164238696,0.08065457786239665,0.08688746542237728 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.1,0,0.052795573675014563,0.0492725631884355,0.056318584161593625,0.05650265563959038,0.05280372608649589,0.06020158519268487 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.5,0,0.5038147932440302,0.4958390463414746,0.5117905401465859,0.5041135779082694,0.49609444606962577,0.512132709746913 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.5,0,0.06258008153756552,0.06078150002703248,0.06437866304809854,0.08376244720757814,0.08094422466013382,0.08658066975502246 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,0.5,0,0.05078625509609784,0.0484046007238828,0.05316790946831288,0.05423423265299937,0.05208078480076033,0.05638768050523841 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,1.0,0,0.4997087944088527,0.4913975950068232,0.5080199938108821,0.500011318464902,0.49182492870293093,0.508197708226873 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,1.0,0,0.06147350029120559,0.0584238075564098,0.06452319302600137,0.08166869387783267,0.07817509192147466,0.08516229583419067 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_random_selector,True,1.0,0,0.05218404193360513,0.050232828405148165,0.0541352554620621,0.056342757436734815,0.05417159353844995,0.05851392133501968 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.34956280863871386,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.40366185443745684,0.43094565857870937 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.01,0,0.08750728013977868,0.08313292115414715,0.09188163912541021,0.014135051797640089,0.012784882688313383,0.015485220906966794 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.34956280863871386,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.40366185443745684,0.43094565857870937 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.1,0,0.09260337798485731,0.08459171110914934,0.10061504486056527,0.015870401895746893,0.013277934236572721,0.018462869554921064 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.34956280863871386,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.40366185443745684,0.43094565857870937 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,0.5,0,0.08750728013977868,0.08313292115414715,0.09188163912541021,0.014135051797640089,0.012784882688313383,0.015485220906966794 | ||
| metal,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,0,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.34956280863871386,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,0,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.40366185443745684,0.43094565857870937 | ||
| E_ligand,"['metal', 'X3_ligand', 'E_ligand']",baseline_most_often,True,1.0,0,0.07122888759464183,0.06579560769330053,0.07666216749598312,0.009557071423225882,0.008181721990006016,0.010932420856445748 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
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| target,model_targets,model,nmr_only,dataset_fraction,max_evals,accuracy_mean,accuracy_lb,accuracy_hb,f1_mean,f1_lb,f1_hb | ||
| metal,"['metal', 'E_ligand']",random_forest,True,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| E_ligand,"['metal', 'E_ligand']",random_forest,True,1.0,1,0.0712288875946418,0.0657956076933005,0.0766621674959831,0.0095570714232258,0.008181721990006,0.0109324208564457 | ||
| metal,"['metal', 'E_ligand']",extra_trees,True,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| E_ligand,"['metal', 'E_ligand']",extra_trees,True,1.0,1,0.1249271986022131,0.1172073201240264,0.1326470770803999,0.0338563856406792,0.0309963687490145,0.0367164025323438 | ||
| metal,"['metal', 'X3_ligand']",random_forest,True,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand']",random_forest,True,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| metal,"['metal', 'X3_ligand']",extra_trees,True,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| X3_ligand,"['metal', 'X3_ligand']",extra_trees,True,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| X3_ligand,"['X3_ligand', 'E_ligand']",random_forest,True,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| E_ligand,"['X3_ligand', 'E_ligand']",random_forest,True,1.0,1,0.0712288875946418,0.0657956076933005,0.0766621674959831,0.0095570714232258,0.008181721990006,0.0109324208564457 | ||
| X3_ligand,"['X3_ligand', 'E_ligand']",extra_trees,True,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| E_ligand,"['X3_ligand', 'E_ligand']",extra_trees,True,1.0,1,0.1249271986022131,0.1172073201240264,0.1326470770803999,0.0338563856406792,0.0309963687490145,0.0367164025323438 | ||
| metal,"['metal', 'E_ligand', 'X3_ligand']",random_forest,False,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| E_ligand,"['metal', 'E_ligand', 'X3_ligand']",random_forest,False,1.0,1,0.0712288875946418,0.0657956076933005,0.0766621674959831,0.0095570714232258,0.008181721990006,0.0109324208564457 | ||
| X3_ligand,"['metal', 'E_ligand', 'X3_ligand']",random_forest,False,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| metal,"['metal', 'E_ligand', 'X3_ligand']",extra_trees,False,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.3495628086387138,0.3682500864133434 | ||
| E_ligand,"['metal', 'E_ligand', 'X3_ligand']",extra_trees,False,1.0,1,0.1249271986022131,0.1172073201240264,0.1326470770803999,0.0338563856406792,0.0309963687490145,0.0367164025323438 | ||
| X3_ligand,"['metal', 'E_ligand', 'X3_ligand']",extra_trees,False,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.4036618544374568,0.4309456585787093 | ||
| metal,"['metal', 'E_ligand', 'X3_ligand']",random_forest,True,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.34956280863871386,0.3682500864133434 | ||
| E_ligand,"['metal', 'E_ligand', 'X3_ligand']",random_forest,True,1.0,1,0.07122888759464183,0.06579560769330053,0.07666216749598312,0.009557071423225882,0.008181721990006016,0.010932420856445748 | ||
| X3_ligand,"['metal', 'E_ligand', 'X3_ligand']",random_forest,True,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.40366185443745684,0.43094565857870937 | ||
| metal,"['metal', 'E_ligand', 'X3_ligand']",extra_trees,True,1.0,1,0.5226849155503785,0.5144697341323923,0.5309000969683648,0.3589064475260286,0.34956280863871386,0.3682500864133434 | ||
| E_ligand,"['metal', 'E_ligand', 'X3_ligand']",extra_trees,True,1.0,1,0.12492719860221317,0.11720732012402643,0.1326470770803999,0.03385638564067921,0.03099636874901453,0.036716402532343886 | ||
| X3_ligand,"['metal', 'E_ligand', 'X3_ligand']",extra_trees,True,1.0,1,0.5727722772277227,0.5613014630738213,0.5842430913816241,0.4173037565080831,0.40366185443745684,0.43094565857870937 |
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Here, it still only gives “nor_only” = False. It should be True as most of the time, we do NOT want models to be trained with the ligands.