Commit a65d0290 authored by miaecle's avatar miaecle
Browse files

changes for PR

parent 453d1369
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datasets/core_smiles_labels.csv

deleted100644 → 0
+0 −169
Original line number Diff line number Diff line
smiles,id,-logKd/Ki
Cn1nc(-c2ccc3c(c2)OCO3)cc1N,3ao4,2.0699999999999998
[NH3+]CCc1ccccc1,1uto,2.27
O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,1ps3,2.2799999999999998
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1qi0,2.3500000000000001
O=C1C=C(Nc2nnn[nH]2)CCC1,3g2z,2.3599999999999999
N=c1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1,3l7b,2.3999999999999999
Nc1ncc(CCC([NH3+])C(=O)[O-])[nH]1,3mfv,2.52
CC(C)CC([NH3+])C(=O)[O-],3b3s,2.5499999999999998
[NH3+]Cc1ccc(C(=O)[O-])cc1,3kgp,2.5699999999999998
CC(=O)Oc1c(C)cccc1C(=O)[O-],3fcq,2.77
COc1ccc(S(N)(=O)=O)cc1,3lka,2.8199999999999998
O=C1Nc2ccccc2C12CC[NH2+]C2,3udh,2.8500000000000001
CCOC(=O)C=Cc1ccc(O)c(O)c1,4gqq,2.8900000000000001
COc1ccc2[nH]ccc2c1,3imc,2.96
CCN(CC)C(=O)c1ccc(O)c(OC)c1,2xdl,3.1000000000000001
[NH3+]CCc1c[nH]c2ccc(O)cc12,2ymd,3.1600000000000001
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],1lbk,3.1800000000000002
Nc1ccc2cc3ccc(N)cc3nc2c1,1bcu,3.2799999999999998
C=CC[NH+](Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)[O-])OCO2,3zsx,3.2799999999999998
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)C[NH3+],1f8d,3.3999999999999999
Nc1nc(CCc2ccccc2)cc(=O)[nH]1,2v00,3.6600000000000001
O=C([O-])C1(O)C=CC(O)C(O)C1,3n7a,3.7000000000000002
C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])OC(C(O)CO)C(O)C(O)C2O)C(O)C(C(O)CO)O1,2r23,3.7200000000000002
CCCCCCCCCC(=O)[O-],3nq3,3.7799999999999998
O=C([O-])COc1c(Br)csc1C(=O)[O-],2hb1,3.7999999999999998
CC(=O)NC1C(O)C[NH2+]C(CO)C(O)C1O,2w66,4.0499999999999998
CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1,1n2v,4.0800000000000001
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+],3kwa,4.0800000000000001
O=C(NC1OC(CO)C(O)C(O)C1O)c1ccccc1,3g2n,4.0899999999999999
C[NH+](C)Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,4de2,4.1200000000000001
O=C(NCC=CC1OC(n2ccc(=O)cc2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,3ozt,4.1299999999999999
CC(C)CC([NH3+])C(=O)[O-],3b3w,4.1900000000000004
Nc1cccc2c(S(=O)(=O)[O-])cccc12,3cft,4.1900000000000004
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],3f3a,4.1900000000000004
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,2qmj,4.21
[NH3+]C(CCCC[N+](=O)[O-])C(=O)[O-],3f80,4.2199999999999998
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],1a30,4.2999999999999998
OCC1OC(OC2C(O)C[NH2+]OC2CO)C(O)C(O)C1O,1w3k,4.2999999999999998
COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-],3ivg,4.2999999999999998
COC1OC(CO)C(O)C(O)C1O,2jdy,4.3700000000000001
CCCCCCCCCC(=O)[O-],3u9q,4.3799999999999999
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,3pxf,4.4299999999999997
CCCCCCCCN=C1OCC2C(O)C(O)C(O)C(O)N12,2wbg,4.4500000000000002
COC1C(CO)OC(OC2C(CO)OC(OC3C(CO)NC(=NO)C(O)C3O)C(O)C2O)C(O)C1O,1u33,4.5999999999999996
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,2x0y,4.5999999999999996
CNC(=O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1,3mss,4.6600000000000001
CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,1q8t,4.7599999999999998
OC1(c2ccc(-c3ccccc3)cc2)C[NH+]2CCC1CC2,3acw,4.7599999999999998
CC=COC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2(C(=O)[O-])C=CCC(C(O)CO)O2)O1,3bpc,4.7999999999999998
CC1CC(C)CN(C(=O)c2cc(Br)ccc2N)C1,3cj2,4.8499999999999996
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,2brb,4.8600000000000003
Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-],1p1q,4.8899999999999997
OCC1CC2C(O)C(O)C1(O)C[NH+]2Cc1ccccc1,2vo5,4.8899999999999997
OCC1C(O)C(O)C(O)c2nccn21,3d4z,4.8899999999999997
C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,2gss,4.9400000000000004
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,2yge,5.0599999999999996
NC(=[NH2+])c1ccc(N)cc1,3gy4,5.0999999999999996
C=CC[NH+](Cc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCO2,3zso,5.1200000000000001
CC(C)C([NH3+])C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],1zea,5.2199999999999998
CC(C)C1[NH2+]CC(O)C(O)C1O,2zxd,5.2199999999999998
CCCCCCCCCCCC(=O)[O-],3ueu,5.2400000000000002
CC=C1C2C=C(C)CC1([NH3+])c1ccc(=O)[nH]c1C2,1gpk,5.3700000000000001
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,1f8b,5.4000000000000004
COC1OC(C)C(O)C(O)C1O,2jdm,5.4000000000000004
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,3su5,5.5800000000000001
CCCC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,2wca,5.5999999999999996
O=C(CCC1=CC(O)(C(=O)[O-])CC(O)C1O)Nc1ccccc1,3n86,5.6399999999999997
CC(C)C([NH3+])C(=O)N1CCCC1,1n1m,5.7000000000000002
NC(=[NH2+])c1cc2c(I)cccc2s1,1o5b,5.7699999999999996
C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1coc(-c3ccc(Cl)s3)n1)[NH+]1CCCC21,2y5h,5.79
COc1ccc(S(=O)(=O)NC(C)C(=O)[O-])cc1,3ehy,5.8499999999999996
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,4des,5.8499999999999996
C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,3ebp,5.9100000000000001
Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,1q8u,5.96
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2n[nH]cc2c1,4de1,5.96
C=CC(=O)Nc1ccc2c(Nc3ccn[nH]3)nc(-c3ccccc3)nc2c1,3huc,5.9900000000000002
OCC[NH+]1CC(O)C(O)C(O)C1CO,3l4w,6.0
OCC1C[NH2+]C(O)C(O)C1O,2vl4,6.0099999999999998
CC(C)(C)C([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,3coy,6.0199999999999996
[NH3+]C(Cc1ccc(F)cc1)C(=O)[O-],3f3c,6.0199999999999996
Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(O)cc12,3owj,6.0700000000000003
O=C(CCC(O)(O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)[O-],3bkk,6.0800000000000001
CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O,1yc1,6.1699999999999999
NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2,1hnn,6.2400000000000002
Oc1cccc2cccnc12,3vh9,6.2400000000000002
[NH3+]C(Cc1ns[nH]c1=O)C(=O)[O-],3bfu,6.2699999999999996
OCC1OC(OC2C(CO)OC(OC3C(O)C[NH2+]OC3CO)C(O)C2O)C(O)C(O)C1O,1w3l,6.2800000000000002
NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,3k5v,6.2999999999999998
O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCc3ccccc3)c2)c1Br,2qbr,6.3300000000000001
[NH3+]C(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)[O-])c1ccccc1)C(=O)[O-],10gs,6.4000000000000004
OCC1NC(=NO)C(O)C(O)C1O,2j78,6.4199999999999999
Nc1ccc2nc(N)[nH]c(=O)c2c1,1r5y,6.46
NS(=O)(=O)c1ccccc1F,2weg,6.5
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1,3uo4,6.5199999999999996
CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-],3jvs,6.54
COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C,2yfe,6.6299999999999999
CC([NH2+]C(CCc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-],1sln,6.6399999999999997
O=C1CCCCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,2iwx,6.6799999999999997
COC1OC(C)C(O)C(O)C1O,2jdu,6.7199999999999998
COc1cccc(-c2cccc(C3(c4ccccc4)NC(=[NH2+])N(C)C3=O)c2)c1,4djv,6.7199999999999998
Cc1c(-c2ccnc(Nc3ccc(N4CC[NH2+]CC4)cc3)n2)sc(=O)n1C,2xnb,6.8300000000000001
O=C(NCC=CC1OC(Sc2ccncc2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,3oe5,6.8799999999999999
[NH3+]C(CC1(C(=O)[O-])CC2OCCCC2O1)C(=O)[O-],3gbb,6.9000000000000004
Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)[O-],2d3u,6.9199999999999999
CCCCCCCCCCCCCCCCCC(=O)[O-],3uex,6.9199999999999999
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,4dew,7.0
CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,1xd0,7.1200000000000001
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1z95,7.1200000000000001
OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21,2vot,7.1399999999999997
NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3CCC[NH+]32)cc1,1oyt,7.2400000000000002
[NH3+]C(CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F,2ole,7.25
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,3gcs,7.25
CCNC1=NC2C(OC(CO)C(O)C2O)S1,2vvn,7.2999999999999998
NC(=NO)NCCC([NH3+])C(=O)[O-],3kv2,7.3200000000000003
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,3pww,7.3200000000000003
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,3su2,7.3499999999999996
CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)CO,1f8c,7.4000000000000004
OC1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46,2xys,7.4199999999999999
OCC(O)C(O)C(O)C(O)C(O)C[S+]1CC(O)C(O)C1CO,3l4u,7.5199999999999996
COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,2xb8,7.5899999999999999
NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NO,2d1o,7.7000000000000002
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,2zjw,7.7000000000000002
CC(C)CC([NH3+])C(=O)[O-],3f3e,7.7000000000000002
O=[N+]([O-])c1ccc2c(c1)C[NH2+]C(CO)C2,2g70,7.7699999999999996
CC1[NH2+]C(C[NH3+])C(O)C(O)C1O,2zwz,7.79
[NH3+]C(C(=O)[O-])C1CCC1C(=O)[O-],4g8m,7.8899999999999997
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,1o3f,7.96
CC(CS)C(=O)N1CCCC1C(=O)[O-],2x8z,7.96
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,3cyx,8.0
OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn21,2cet,8.0199999999999996
NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)C(CCCC[NH3+])NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O,3ag9,8.0500000000000007
[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],3l3n,8.1799999999999997
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O,1nvq,8.25
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,2cbj,8.2699999999999996
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,2v7a,8.3000000000000007
O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCCCC[NH2+]C1CCCc2[nH]c(=O)ccc21,1h23,8.3499999999999996
O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,2qbp,8.4000000000000004
CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,3b68,8.4000000000000004
O=C(Nc1ccc(Cl)cn1)C1C[NH+](CC(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,2xbv,8.4299999999999997
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,2fvd,8.5199999999999996
COC1CC(C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCCC(C)C(OC(N)=O)C(C)=CC(C)C1O,2vw5,8.5199999999999996
CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,3ejr,8.5700000000000003
O=NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1,3f17,8.6300000000000008
Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+],3nox,8.6600000000000001
CC(C)CC(NC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)CC(CCCCN1Cc2ccccc2C1=O)C(=O)[O-])C(=O)Nc1ccccc1,1hfs,8.6999999999999993
c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1,2pcp,8.6999999999999993
CNc1nc2c(CC[NH2+]CC3CCCC3)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,3ge7,8.6999999999999993
O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,2wtv,8.7400000000000002
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2,2obf,8.8499999999999996
Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,3e93,8.8499999999999996
COc1ccc2c(-c3c(C)n(Cc4cc(OC(C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1,2p4y,9.0
CCOc1ccc2nc(S(N)(=O)=O)sc2c1,3dd0,9.0
Cc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,3nw9,9.0
CSCCC([NH2+]CC(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-],3uri,9.0
Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(C2c2ccc(OCc4ccccc4)cc2F)S(=O)(=O)CC(C)(C)C3)n1,3gnw,9.0999999999999996
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,3su3,9.1300000000000008
NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1,1sqa,9.2100000000000009
C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21,3fv1,9.3000000000000007
O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1ccnc2[nH]ccc12,2yki,9.4600000000000009
Cc1c(N=C2OC(C(F)(F)F)C3C(O)CCN23)ccc(C#N)c1Cl,3g0w,9.5199999999999996
C#Cc1cccc(Nc2nc3cc(C(=O)[O-])ccc3c3cncnc23)c1,3pe2,9.7599999999999998
CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2,1e66,9.8900000000000006
CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1O,1igj,10.0
CC1[NH2+]C(CNC(=O)Cc2c[nH]c3ccccc23)C(O)C(O)C1O,2zx6,10.6
CC[NH+](Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO,3myg,10.699999999999999
CC(C)CNC(=O)C([NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O,4gid,10.77
COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccc(C#N)cc2)C(=O)N2CCCC2C(=O)NCc2ccc(C(N)=[NH2+])cc2)cc1Cl,3utu,10.92
COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl,1mq6,11.15

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+13 −5
Original line number Diff line number Diff line
@@ -34,9 +34,8 @@ class GaussianProcessHyperparamOpt(HyperparamOpt):
                            'bypass_dropouts', 'n_pair_feat', 'fit_transformers',
                            'min_child_weight', 'max_delta_step','subsample',
                            'colsample_bylevel', 'colsample_bytree', 'reg_alpha', 
                            'reg_lambda', 'scale_pos_weight', 'base_score', 'T', 'M'
                            'reg_lambda', 'scale_pos_weight', 'base_score'
                        ],
                        logdir=None,
                        log_file='GPhypersearch.log'):
    """Perform hyperparams search using a gaussian process assumption

@@ -73,7 +72,9 @@ class GaussianProcessHyperparamOpt(HyperparamOpt):
      optimization on [initial values / search_range,
                       initial values * search_range]
    hp_invalid_list: list
      names of parameters that should not be optimized
      names of parameters that should not be optimize
    logfile: string
      name of log file, hyperparameters and results for each trial will be recorded

    Returns
    -------
@@ -190,6 +191,7 @@ class GaussianProcessHyperparamOpt(HyperparamOpt):
      print(hyper_parameters)
      # Run benchmark
      with open(log_file, 'a') as f:
        # Record hyperparameters
        f.write(str(hyper_parameters))
        f.write('\n')
      if isinstance(self.model_class, str) or isinstance(
@@ -225,8 +227,10 @@ class GaussianProcessHyperparamOpt(HyperparamOpt):
        score = multitask_scores[metric.name]
      
      with open(log_file, 'a') as f:
        # Record performances
        f.write(str(score))
        f.write('\n')
      # GPGO maximize performance by default, set performance to its negative value for minimization
      if direction:
        return score
      else:
@@ -260,8 +264,9 @@ class GaussianProcessHyperparamOpt(HyperparamOpt):
        hyper_parameters[hp[0]] = map(int, hyper_parameters[hp[0]])
      i = i + hp[1]


    # Compare best model to default hyperparameters
    with open(log_file, 'a') as f:
      # Record hyperparameters
      f.write(str(params_dict))
      f.write('\n')
    if isinstance(self.model_class, str) or isinstance(
@@ -288,11 +293,14 @@ class GaussianProcessHyperparamOpt(HyperparamOpt):
            hyper_parameters=params_dict)
      score = valid_scores[self.model_class][metric[0].name]
      with open(log_file, 'a') as f:
        # Record performances
        f.write(str(score))
        f.write('\n')
      if not direction:
        score = -score
      if score > valid_performance_opt:
        # Optimized model is better, return hyperparameters
        return params_dict, score 

    # Return default hyperparameters
    return hyper_parameters, valid_performance_opt
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