1 files changed, 34 insertions, 26 deletions
diff --git a/data/training-test-predictions.csv b/data/training-test-predictions.csv
index 4a54539..44dfc34 100644
--- a/data/training-test-predictions.csv
+++ b/data/training-test-predictions.csv
@@ -1,27 +1,35 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.6440145091827779,0.3671005863455671,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,1.08729219715294,0.7426969301614832,test-prediction
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,0.9936908951508763,0.6251549578245694,test-prediction
-OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2903965824234715,0.7383294480156518,test-prediction
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.6614835102658171,0.007303110251954403,test-prediction
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.8402417574704084,0.14676273838407672,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.8387439163561423,0.13964799309131282,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.4738604918495701,0.6414792619202616,test-prediction
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.2881028599130595,0.39292406374821076,test-prediction
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.571082862420873,0.47296245418684624,test-prediction
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.1647860825776641,0.05186951291073316,test-prediction
-CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.158750561362179,0.011389365161696308,test-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.9775960252398304,0.8060204709912422,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6696281692176134,0.5344949166439557,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.7084151495523532,0.4872823952972718,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.6704801123412765,0.4452743540803925,test-prediction
-COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.5174704176880593,0.7524054382813601,test-prediction
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.6588453197521718,0.7844022396803889,test-prediction
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.1173489675704753,0.43238470215853186,test-prediction
-CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.8538504780796292,0.2741039826660647,test-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.071108200096774,0.5236144209702216,test-prediction
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.9059788494124326,0.30549681984730626,test-prediction
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.397894682807939,0.2943178605382135,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.3629249579291256,0.7753697162350226,test-prediction
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,3.238495980111839,0.931778770184299,test-prediction
-CCSCSP(=S)(OCC)OCC,3.211485180279816,3.063482062180425,0.14800311809939126,test-prediction
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,0.6879561843647223,0.7353868245202645,test-prediction
+COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.5392859574286677,1.3943270321427679,test-prediction
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.7153960864733138,0.43848216363610293,test-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,0.9841230105681268,0.6395277435766702,test-prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,0.9999740698329931,0.6314381325066862,test-prediction
+OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2847669118955252,0.7326997774877054,test-prediction
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.7337346143256055,0.064947993807834,test-prediction
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.646480877887512,0.04699814119881973,test-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.7486691451711134,0.04957322190628388,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.5673147534071126,0.734933523477804,test-prediction
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.8442020296654076,1.3750196575989226,0.5308176279335151,test-prediction
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.3457613975775877,0.450582601412739,test-prediction
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.7288845774295261,0.3151607391781932,test-prediction
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.0558069650022,0.05710960466473103,test-prediction
+CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.3332962711923355,0.1859350749918529,test-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.334274883779086,0.16269932953049793,test-prediction
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,1.7277657827120518,0.5452980996836738,test-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6488113179178151,0.5553117679437539,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.6489407526760536,0.42780799842097217,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.4981503249943258,0.2729445667334418,test-prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.5402155092707276,0.7296603466986918,test-prediction
+OC(=O)COc1ccc(cc1C)Cl,1.3619681642499644,1.1504814913912227,0.21148667285874168,test-prediction
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4237162949891773,0.9636674654171898,0.46004882957198745,test-prediction
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.7871047528022255,0.6561428066303352,test-prediction
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.0686805193571414,0.4810531503718658,test-prediction
+CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.7546132261934178,0.17486673077985326,test-prediction
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,0.861099197081431,0.7282753883204443,test-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.068969719707985,0.5257529013590105,test-prediction
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.7885657616300024,0.18808373206487605,test-prediction
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.4366578577188656,0.255554685627287,test-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.3537390250015546,0.7845556491625936,test-prediction
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,3.2386342421675964,0.9319170322400563,test-prediction
+CCSCSP(=S)(OCC)OCC,3.211485180279816,3.298628321529855,0.08714314125003897,test-prediction
+CCOP(=S)(SCSC(C)(C)C)OCC,3.5709705331517814,2.558822312316036,1.0121482208357455,test-prediction