rf models, sim 0.5, no weighted average

18 files changed, 392 insertions, 233 deletions

diff --git a/data/predictions-measurements.csv b/data/predictions-measurements.csv
index 9c6bede..d19097c 100644
--- a/data/predictions-measurements.csv
+++ b/data/predictions-measurements.csv
@@ -1,90 +1,115 @@
 SMILES,LOAEL,Origin
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.6440145091827779,Prediction
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6879561843647223,Prediction
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,Measurement
+COC(=O)Nc1nc2c([nH]1)cccc2,1.5392859574286677,Prediction
+COC(=O)Nc1nc2c([nH]1)cccc2,-0.11647491190833141,Measurement
+COC(=O)Nc1nc2c([nH]1)cccc2,0.40639276248013095,Measurement
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7153960864733138,Prediction
 COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,Measurement
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.08729219715294,Prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9841230105681268,Prediction
 COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18340080321223973,Measurement
 COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5057897307706736,Measurement
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9936908951508763,Prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9999740698329931,Prediction
 CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,Measurement
-OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,Prediction
+OC(=O)COc1ccc(cc1Cl)Cl,1.2847669118955252,Prediction
 OC(=O)COc1ccc(cc1Cl)Cl,0.46940334082401963,Measurement
 OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,Measurement
 OC(=O)COc1ccc(cc1Cl)Cl,1.6454882002557272,Measurement
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6614835102658171,Prediction
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7337346143256055,Prediction
 CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5921334169692242,Measurement
 CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6055658314011255,Measurement
 CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320074096344176,Measurement
 CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,Measurement
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,Prediction
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.646480877887512,Prediction
 ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.26004020676066664,Measurement
 ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,Measurement
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8387439163561423,Prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7486691451711134,Prediction
 COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6781324193692118,Measurement
 COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,Measurement
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4738604918495701,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5673147534071126,Prediction
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.7443416268287478,Measurement
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204208330298691,Measurement
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2881028599130595,Prediction
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3750196575989226,Prediction
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520361697732551,Measurement
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,Measurement
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3457613975775877,Prediction
 CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8340734503909036,Measurement
 CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,Measurement
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.571082862420873,Prediction
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7288845774295261,Prediction
 ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,Measurement
 ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,Measurement
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1647860825776641,Prediction
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0558069650022,Prediction
 OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.8088844776196935,Measurement
 OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,Measurement
-CCNc1nc(NC(C)C)nc(n1)Cl,1.158750561362179,Prediction
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3332962711923355,Prediction
 CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,Measurement
 CCNc1nc(NC(C)C)nc(n1)Cl,0.9609032895585495,Measurement
 CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,Measurement
 CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,Measurement
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.9775960252398304,Prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.334274883779086,Prediction
 O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,Measurement
 O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,Measurement
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6696281692176134,Prediction
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7277657827120518,Prediction
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6488113179178151,Prediction
 COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,Measurement
 COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,Measurement
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7084151495523532,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6489407526760536,Prediction
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,Measurement
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,Measurement
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,Measurement
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.4981503249943258,Prediction
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,Measurement
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,Prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5402155092707276,Prediction
 COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3306180266382941,Measurement
 COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,Measurement
 COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,Measurement
 COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,Measurement
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.6588453197521718,Prediction
+OC(=O)COc1ccc(cc1C)Cl,1.1504814913912227,Prediction
+OC(=O)COc1ccc(cc1C)Cl,1.0236179201622833,Measurement
+OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,Measurement
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9636674654171898,Prediction
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.370111513834565,Measurement
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,Measurement
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7871047528022255,Prediction
 Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,Measurement
 Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,Measurement
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1173489675704753,Prediction
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0686805193571414,Prediction
 N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,Measurement
 N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,Measurement
 N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,Measurement
 N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,Measurement
 N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7627076624325413,Measurement
 N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,Measurement
-CON(C(=O)Nc1ccc(cc1)Br)C,1.8538504780796292,Prediction
+CON(C(=O)Nc1ccc(cc1)Br)C,1.7546132261934178,Prediction
 CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,Measurement
 CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,Measurement
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.071108200096774,Prediction
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.861099197081431,Prediction
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.571654591815115,Measurement
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,Measurement
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.068969719707985,Prediction
 O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.3954067884187704,Measurement
 O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,Measurement
 O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,Measurement
 O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,Measurement
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9059788494124326,Prediction
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7885657616300024,Prediction
 CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.9015293343493707,Measurement
 CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,Measurement
 CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,Measurement
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.397894682807939,Prediction
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4366578577188656,Prediction
 CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,Measurement
 CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,Measurement
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.3629249579291256,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.3537390250015546,Prediction
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,Measurement
 N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747,Measurement
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.238495980111839,Prediction
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.2386342421675964,Prediction
 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,Measurement
 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3295964190287313,Measurement
-CCSCSP(=S)(OCC)OCC,3.063482062180425,Prediction
+CCSCSP(=S)(OCC)OCC,3.298628321529855,Prediction
 CCSCSP(=S)(OCC)OCC,3.211485180279816,Measurement
+CCOP(=S)(SCSC(C)(C)C)OCC,2.558822312316036,Prediction
+CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302,Measurement
+CCOP(=S)(SCSC(C)(C)C)OCC,3.4600461583436033,Measurement
+CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,Measurement
+CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845,Measurement
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
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+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
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+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,3.2386342421675964,0.9319170322400563,test-prediction
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diff --git a/data/training-test-predictions.id b/data/training-test-predictions.id
index 1b077bb..b771961 100644
--- a/data/training-test-predictions.id
+++ b/data/training-test-predictions.id
@@ -1 +1 @@
-58a2f570a8ae8b14eb8dd1e8
+58a306bda8ae8b1fca02fc29
diff --git a/data/training_log10-cv-0.csv b/data/training_log10-cv-0.csv
index c78df72..23cf90a 100644
--- a/data/training_log10-cv-0.csv
+++ b/data/training_log10-cv-0.csv
@@ -1,52 +1,100 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
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-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4773270760988695,1.5561583389288367,0.8520414557358483,2.1026126964618905
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+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0727153354550625,1.4073569873961393,-0.44855369303024384,2.593984363940369
+OC(=O)C(Oc1ccc(cc1C)Cl)C,1.120512151949517,1.5913530743442346,-0.2487713949882142,2.489795698887248
+OC(=O)COc1ccc(cc1C)Cl,1.125686290401133,1.3619681642499644,-0.22819428340111392,2.47956686420338
+CNC(=O)ON=C(SC)C,1.1307383083177946,1.0595589658676712,0.4644693127362094,1.79700730389938
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.132172117673495,2.3457079184197034,0.07750238037343915,2.186841854973551
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],1.1531209179324986,0.3286512527182731,0.12181405917496968,2.1844277766900273
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.1594137569164724,0.4613885686555222,0.3485349019057663,1.9702926119271784
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1738059844312232,1.2267915364902278,0.3020063985190974,2.045605570343349
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+OC(=O)COc1ccc(cc1Cl)Cl,1.3132228457253756,0.5520671344078197,0.4580219001141508,2.1684237913366005
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3492644508493083,1.1715755542485882,0.4100006609960879,2.288528240702529
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3669962857587108,0.8951787961648487,0.2234758404774262,2.5105167310399956
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.3730348855122099,1.5561583389288367,0.6289470217345903,2.1171227492898295
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.39702635178543,1.5738792912533845,0.6263982746651467,2.1676544289057134
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.410534558569072,1.8250684064715574,0.6938190379040367,2.1272500792341074
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4254546187473904,2.138294674164148,0.5636942962626837,2.2872149412320972
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.466915293527425,1.6922125433461526,0.46563733871306434,2.4681932483417857
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4722639674351332,2.1597809534601558,0.72053161669756,2.2239963181727065
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5078856849187368,0.8323812299293085,0.7780582109942299,2.2377131588432437
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+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5428097494483122,1.598814644976232,0.3690843553729859,2.7165351435236387
+COC(=O)Nc1nc2c([nH]1)cccc2,1.5446498917661196,0.14495892528589976,0.4442473622269525,2.6450524213052864
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.544815855341314,1.225205758260884,1.1033950901095004,1.9862366205731277
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5803564502056193,2.2845565889047834,1.018126185702696,2.1425867147085427
+[S]C(=S)NCCNC(=S)S[Mn],1.5980898153536156,0.597669823868334,1.3265266418792125,1.8696529888280187
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6285100898436353,2.309954619710552,0.909061982686879,2.3479581970003918
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+CON(C(=O)Nc1ccc(cc1)Br)C,1.7353559838645514,1.5797464954135645,0.6676304305284868,2.803081537200616
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7876596295719032,1.6004820295651263,0.9969495009142936,2.578369758229513
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+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9314814660721966,1.8510890068906436,1.6540060704656363,2.208956861678757
+CCNc1nc(NCC)nc(n1)Cl,2.05731503573624,1.5929887382061456,1.1522591169089416,2.962370954563539
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2598509476536943,2.67993684040502,0.16317460544317175,4.356527289864217
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+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.871759894155651,2.7553159367231137,2.26551389974309,3.4780058885682115
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.246064258981671,2.30671720992754,2.003154758799517,4.488973759163825
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diff --git a/data/training_log10-cv-0.id b/data/training_log10-cv-0.id
index 1aa42ca..4a3a1ec 100644
--- a/data/training_log10-cv-0.id
+++ b/data/training_log10-cv-0.id
@@ -1 +1 @@
-58a2f585a8ae8b161ed85090
+58a306d6a8ae8b212dcf11f1
diff --git a/data/training_log10-cv-1.csv b/data/training_log10-cv-1.csv
index db88cc8..226e5ee 100644
--- a/data/training_log10-cv-1.csv
+++ b/data/training_log10-cv-1.csv
@@ -1,58 +1,99 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
-C[N]1(C)CCCCC1,-0.4564837711150284,-0.11839701195157529,-1.2540506461294996,0.3410831038994428
-CC(OC(=O)Nc1ccccc1)C,-0.009097936702771729,0.7909678031634652,-2.268952003381956,2.2507561299764123
-Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17198133130954318,-0.6840010770259624,-0.13480364285591773,0.4787663054750041
-COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.3894094818235073,1.3000842641666306,-0.797956750391183,1.5767757140381975
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4419532382565241,0.3286512527182731,-0.13410324032338283,1.018009716836431
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.44294144160350096,0.4613885686555222,-1.051008001272546,1.9368908844795478
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.04782181860817114,0.9871190167679476
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.5554422652280658,1.5893745854018753,-1.018664512452463,2.129549042908595
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133078,1.0440453166077193,0.08599310710730707,1.0486604469193086
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.5682759537448641,1.8417279953479162,-1.012374904760441,2.148926812250169
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5736011478664845,0.27691392283721084,-0.3936769645117293,1.5408792602446983
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5762389131571544,1.500120551043568,-0.2686944680725718,1.4211722943868805
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6571508374896793,1.1902114152572187,0.4671980757070634,0.8471035992722952
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6614835102658171,0.6687866205177715,-0.614080100789186,1.9370471213208202
-CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6720069540158988,1.0760827768868946,-1.1020099433378698,2.4460238513696675
-CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6953202141870661,0.29099307039793554,0.12285844509673549,1.2677819832773967
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7284223016096832,1.4432475594325607,0.5183582233224583,0.9384863798969082
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7304363334427153,0.2448724686893053,-1.1475250784331081,2.6083977453185385
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.796853084648671,1.7930123052435918,-0.72785495456293,2.3215611238602722
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8076520704595649,0.40281883334761076,-0.3711101556131535,1.9864142965322833
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.8155096673615454,1.204123085861569,-0.15978697238487938,1.79080630710797
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8315405085251539,0.6990959232648295,-0.25008251448050234,1.9131635315308102
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,0.6934790190863317,0.31377627701211597,1.3667072379287009
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+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6307594953831186,1.2211327542550814,0.6861175644528081,2.5754014263134293
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+CCNc1nc(NCC)nc(n1)Cl,1.9996561418144898,1.5929887382061456,1.1295855648969666,2.869726718732013
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2669139426386247,2.67993684040502,0.3836651127368931,4.150162772540356
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+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.427757642463682,3.0223586898833017,1.1891520929913195,3.6663631919360444
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.512306381495352,2.3806193392221147,1.5470183885383975,3.4775943744523063
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+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.8325650714917345,2.574873529491226,1.403562824560694,4.261567318422776
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.8584341426066855,2.804590566004922,2.2424799337925334,3.4743883514208376
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diff --git a/data/training_log10-cv-1.id b/data/training_log10-cv-1.id
index 32cae05..915bf98 100644
--- a/data/training_log10-cv-1.id
+++ b/data/training_log10-cv-1.id
@@ -1 +1 @@
-58a2f674a8ae8b18150b7005
+58a307dda8ae8b232c684047
diff --git a/data/training_log10-cv-2.csv b/data/training_log10-cv-2.csv
index 7c3e56a..9f4f83b 100644
--- a/data/training_log10-cv-2.csv
+++ b/data/training_log10-cv-2.csv
@@ -1,59 +1,100 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
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-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.014774464079029714,1.020166371297089
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-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5729261041791303,0.2448724686893053,-1.4770424724418703,2.6228946808001306
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-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.5495815190631888,1.549581519063189,1.3876333843857924,1.711529653740585
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+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.8363110220717199,1.1902114152572187,-0.2167676290112318,1.8893896731546715
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8692150950922544,1.253093479525902,-0.22320767006397757,1.9616378602484863
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.8809390658163835,0.34459526699145665,0.12018317892087416,1.6416949527118927
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8817289982831876,1.5893745854018753,-0.4174242759597603,2.1808822725261354
+CCSC(=O)N1CCCCCC1,0.9065822981190435,1.5367491723403042,-0.3339673868532065,2.1471319830912936
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.9262819274002431,0.2448724686893053,-0.5327183985514182,2.3852822533519045
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9588122063700005,1.4237162949891773,-0.055069583621282336,1.9726939963612833
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9683598069933811,0.9654517529015312,0.17804105066837583,1.7586785633183863
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.9752704734295072,0.446231021019864,-0.9007755849960473,2.851316531855062
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.982443323405749,1.0914292030286552,-0.2094450280095539,2.174331674821052
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9951050735443849,0.36853593732630685,-0.0651592006297741,2.055369347718544
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.0128517077768624,1.8417279953479162,-0.6074298367319317,2.6331332522856563
+NC(=N)NCCCCCCCCNC(=N)N,1.0512935333986806,1.0914077611524307,0.5122701545833607,1.5903169122140004
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0618482744607656,1.112916569666931,-0.40438963643188797,2.528086185353419
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.072370576010839,1.4073569873961393,-0.41869825714357245,2.563439409165251
+OC(=O)COc1ccc(cc1C)Cl,1.106510009085713,1.3619681642499644,-0.29541791575151266,2.508437933922939
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1178142148236576,2.3457079184197034,0.4212896665723077,1.8143387630750074
+CNC(=O)O/N=C(\SC)/C,1.1193750914462024,0.9267583523880014,0.6578564346214911,1.5808937482709138
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],1.1209655358097124,0.3286512527182731,0.1249337251581163,2.1169973464613085
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.129223502313166,0.8409745087750948,-0.2659401258628258,2.524387130489158
+CNC(=O)ON=C(SC)C,1.1349650728335707,1.0595589658676712,0.5555317935566112,1.7143983521105302
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.1658484576929986,0.4613885686555222,0.4664325000471832,1.865264415338814
+CCCN(C(=O)SCC)CCC,1.1774970415117871,1.1011057762548884,-0.804091109415924,3.1590851924394983
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1828965862316103,1.2267915364902278,0.5115920921016062,1.8542010803616145
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2151746688934792,2.170818490231342,0.589278651667687,1.8410706861192714
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2256013002731179,1.4910530201781254,0.3219247184651157,2.1292778820811202
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.22860582584693,1.5762300113736614,1.2019820460345405,1.2552296056593193
+OC(=O)C(Oc1ccc(cc1C)Cl)C,1.2367872169410257,1.5913530743442346,0.0870668745605867,2.3865075593214646
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2377272232668657,1.286098038116031,-0.22981535190929092,2.7052697984430223
+CCNc1nc(NC(C)C)nc(n1)Cl,1.2541614082392798,1.1473611962004826,0.45077494648454797,2.0575478699940115
+OC(=O)COc1ccc(cc1Cl)Cl,1.2886519760701258,0.5520671344078197,0.4097610511559311,2.1675429009843206
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3154581773400171,1.8250684064715574,0.572005684135983,2.0589106705440514
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.3369628204949657,1.5497336697290072,0.5572927608087364,2.116632880181195
+CCSC(=O)N(CC(C)C)CC(C)C,1.3411935450348622,0.33720440522271905,0.07121779051530974,2.6111692995544145
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3520609627577913,1.1715755542485882,0.031484984731280585,2.672636940784302
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3567580079773038,0.8951787961648487,0.31777033299483937,2.3957456829597685
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.364144558983451,1.549581519063189,0.6784227436388685,2.0498663743280336
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3794964439460404,0.8442020296654076,1.1229316984783138,1.636061189413767
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4030812331325997,2.138294674164148,0.2962543719596751,2.5099080943055245
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4199791739776855,1.5738792912533845,0.711837569549499,2.128120778405872
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4391162449114059,1.6922125433461526,0.49913587960052597,2.3790966102222857
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4399915948594795,1.5561583389288367,0.6357211105500314,2.2442620791689274
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5119517654481116,1.225205758260884,1.0919096151282504,1.9319939157679729
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5155846606187175,2.1597809534601558,0.813227204455287,2.2179421167821483
+CON(C(=O)Nc1ccc(cc1)Cl)C,1.5178978741073856,2.0307005985741227,0.4762730945172329,2.559522653697538
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.5263205180142954,1.2211327542550814,0.6882656614598811,2.3643753745687097
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5440338302248031,0.8323812299293085,0.7911710322018068,2.2968966282477994
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5543689690137,2.2845565889047834,0.8258778692648472,2.2828600687625524
+COC(=O)Nc1nc2c([nH]1)cccc2,1.5672359292256253,0.14495892528589976,0.4375302967367667,2.6969415617144836
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5739088335859583,1.598814644976232,0.3066026967733091,2.8412149703986076
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6093541340303636,2.309954619710552,0.8826476739538424,2.336060594106885
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6116492765141213,1.549581519063189,1.1527630247009217,2.070535528327321
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.667604999751091,1.0357262236334814,0.5462726974552439,2.7889373020469383
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.752840193196464,1.182467683028378,0.7906485880259838,2.715031798366944
+CON(C(=O)Nc1ccc(cc1)Br)C,1.7571679113543246,1.5797464954135645,0.5604334581110146,2.9539023645976346
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7753929686891388,1.6004820295651263,0.8970922541735924,2.6536936832046853
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8547778421020618,1.9591604053146598,1.5938586082589188,2.1156970759452047
+CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.8985287387234222,2.3796869305976593,-0.007818501679409673,3.804875979126254
+CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.9104499266466934,2.3796869305976593,-0.03394921637321335,3.8548490696666002
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9271428110163682,1.8510890068906436,1.6365832479041758,2.2177023741285606
+CCNc1nc(NCC)nc(n1)Cl,2.021562134651509,1.5929887382061456,1.2188638190648284,2.8242604502381896
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2378430576367956,2.67993684040502,0.6239467432437766,3.8517393720298143
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.436375824086263,2.1632497125104866,1.0858860454349613,3.7868656027375653
+CCOP(=S)(SCSC(C)(C)C)OCC,2.580201181871007,3.5709705331517814,1.9195844235632218,3.240817940178792
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.759464280847568,2.574873529491226,1.3525432808553357,4.166385280839799
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,2.7803035814504313,2.9375684468373877,2.117898730596729,3.4427084323041335
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.858933480864903,2.804590566004922,2.2698253153929735,3.4480416463368324
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.881727629439025,2.7553159367231137,2.3168280230497458,3.4466272358283043
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.253153163127129,2.30671720992754,1.77956663308394,4.726739693170318
+CCSCSP(=S)(OCC)OCC,3.3036263178407395,3.211485180279816,1.9525492024515643,4.654703433229915
diff --git a/data/training_log10-cv-2.id b/data/training_log10-cv-2.id
index 80b2642..775286b 100644
--- a/data/training_log10-cv-2.id
+++ b/data/training_log10-cv-2.id
@@ -1 +1 @@
-58a2f75ba8ae8b19e4b1dc28
+58a308dca8ae8b2527237d21
diff --git a/figures/crossvalidation.pdf b/figures/crossvalidation.pdf
index 5393ef4..b4a779b 100644
--- a/figures/crossvalidation.pdf
+++ b/figures/crossvalidation.pdf
diff --git a/figures/dataset-variability.pdf b/figures/dataset-variability.pdf
index deede55..43ba4db 100644
--- a/figures/dataset-variability.pdf
+++ b/figures/dataset-variability.pdf
diff --git a/figures/functional-groups.pdf b/figures/functional-groups.pdf
index 7a285e5..2750751 100644
--- a/figures/functional-groups.pdf
+++ b/figures/functional-groups.pdf
diff --git a/figures/test-correlation.pdf b/figures/test-correlation.pdf
index e36263f..390214a 100644
--- a/figures/test-correlation.pdf
+++ b/figures/test-correlation.pdf
diff --git a/figures/test-prediction.pdf b/figures/test-prediction.pdf
index bb9f329..8d024a8 100644
--- a/figures/test-prediction.pdf
+++ b/figures/test-prediction.pdf
diff --git a/loael.md b/loael.md
index aa1764e..3caacf5 100644
--- a/loael.md
+++ b/loael.md
@@ -345,7 +345,7 @@ In order to compare the performance of in silico read across models with experim
 variability we are using compounds that occur in both datasets as a test set
 (375 measurements, 155 compounds).
 `lazar` read across predictions
-were obtained for 155 compounds, 129
+were obtained for 155 compounds, 121
 predictions failed, because no similar compounds were found in the training data (i.e. they were not covered by the applicability domain of the training data).
 
 
@@ -367,7 +367,7 @@ experimental data into a single median value hides experimental variability.
 Comparison    | $r^2$                     | RMSE                    
 --------------|---------------------------|-------------------------
 Mazzatorta vs. Swiss | 0.52      | 0.59           
-Prediction vs. Test median             | 0.48 | 0.53 
+Prediction vs. Test median             | 0.47 | 0.57 
 
 : Comparison of model predictions with experimental variability. {#tbl:common-pred}
 
@@ -381,9 +381,9 @@ All correlations of predicted with experimental values are statistically highly
 
  $r^2$ | RMSE | Nr. predicted
 -------|------|----------------
-0.41  | 0.57 | 51/671
-0.52  | 0.54 | 57/671
-0.51  | 0.52 | 58/671
+0.6  | 0.6 | 99/671
+0.55  | 0.6 | 98/671
+0.63  | 0.55 | 99/671
 
 : Results from 3 independent 10-fold crossvalidations {#tbl:cv}
 
diff --git a/loael.pdf b/loael.pdf
index 220718a..4ccc792 100644
--- a/loael.pdf
+++ b/loael.pdf
diff --git a/scripts/crossvalidation.rb b/scripts/crossvalidation.rb
index 32b9950..e02c5ca 100755
--- a/scripts/crossvalidation.rb
+++ b/scripts/crossvalidation.rb
@@ -5,13 +5,11 @@ require 'yaml'
 name = File.basename ARGV[0], ".csv"
 file = File.join "data",ARGV[0]
 dataset = Dataset.from_csv_file file
-#model = Model::LazarRegression.create(training_dataset: dataset)#, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
-model = Model::LazarRegression.create(training_dataset: dataset, algorithms: { :similarity => { :min => 0.5 }})
+model = Model::LazarRegression.create(training_dataset: dataset, algorithms: { :prediction => {:method => "Algorithm::Caret.rf"}, :similarity => { :min => 0.5 }})
 csv_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.csv"))
 id_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.id"))
 cv = Validation::RegressionCrossValidation.create model
 File.open(id_file,"w+"){|f| f.puts cv.id}
-#cv = Validation::RegressionCrossValidation.first
 p cv.id
 data = []
 cv.predictions.each do |cid,p|
@@ -29,5 +27,3 @@ CSV.open(csv_file,"w+") do |csv|
   csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","Prediction_interval_low","Prediction_interval_high"]
   data.each{|r| csv << r}
 end
-=begin
-=end
diff --git a/scripts/test-validation.rb b/scripts/test-validation.rb
index b64edd6..0b8c0a7 100755
--- a/scripts/test-validation.rb
+++ b/scripts/test-validation.rb
@@ -5,6 +5,6 @@ include OpenTox
 test = Dataset.from_csv_file(File.join("data","test_log10.csv"))
 train = Dataset.from_csv_file(File.join("data","training_log10.csv"))
 
-model = Model::LazarRegression.create(training_dataset: train, algorithms: { :similarity => { :min => 0.5 }})
+model = Model::LazarRegression.create(training_dataset: train, algorithms: { :prediction => {:method => "Algorithm::Caret.rf"}, :similarity => { :min => 0.5 }})
 validation = Validation::TrainTest.create model, train, test
 File.open(File.join("data","training-test-predictions.id"),"w+") { |f| f.puts validation.id }