FM4M-demo1 / data /lce /train_data.csv
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14.7 kB
smiles1,conc1,smiles2,conc2,smiles3,conc3,smiles4,conc4,smiles5,conc5,smiles6,conc6,LCE
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COC(C)C(C)OC,0.879,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.121,O,0,O,0,O,0,O,0,1.638
C1COC(=O)O1,0.197,COC(=O)OC,0.156,COCCOCCOCCOCCOC,0.59,[Li+].F[P-](F)(F)(F)(F)F,0.026,[Li+].[N+](=O)([O-])[O-],0.031,O,0,1.638
C1COC(=O)O1,0.338,COC(=O)OC,0.625,[Li+].[O-]P(=O)(F)F,0.008,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.03,O,0,O,0,1.26
COCCOC,0.707,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.147,[Li+].[B-]1(OC(=O)C(=O)O1)(F)F,0.147,O,0,O,0,O,0,1.268
C1COC(=O)O1,0.496,COC(=O)OC,0.43,O1CCOCCOCCOCC1,0.002,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,1.276
COCCOC,0.763,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.174,[Li+].[O-]P(=O)(F)F,0.063,O,0,O,0,O,0,1.292
C1COC(=O)O1,0.563,O=C(OCC)OCC,0.31,C1C(OC(=O)O1)F,0.052,[Li+].F[P-](F)(F)(F)(F)F,0.075,O,0,O,0,1.301
COCCOCCOCC(F)(F)OC(F)(F)OC(F)(F)COCCOCCOC,0.708,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.292,O,0,O,0,O,0,O,0,1.301
C1COC(=O)O1,0.331,O=C(OCC)OCC,0.577,[Li+].[B-]1(OC(=O)C(=O)O1)(F)F,0.092,O,0,O,0,O,0,1.301
C1C(OC(=O)O1)F,0.318,CCOC(=O)OC,0.504,COC(=O)OC,0.094,[Li+].F[P-](F)(F)(F)(F)F,0.083,O,0,O,0,1.301
C1COC(=O)O1,0.519,O=C(OCC)OCC,0.387,[Li+].F[P-](F)(F)(F)(F)F,0.082,[Li+].[O-]P(=O)(F)F,0.012,O,0,O,0,1.319
C1C(OC(=O)O1)F,0.496,COC(=O)OC,0.43,O1CCOCCOCCOCC1,0.002,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,1.333
COCCOC,0.259,B(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F,0.556,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.185,O,0,O,0,O,0,1.337
C1C(OC(=O)O1)F,0.496,COC(=O)OC,0.43,O1CCOCCOCCOCC1,0.002,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,1.355
COCCOC,0.763,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.237,O,0,O,0,O,0,O,0,1.367
C1C(OC(=O)O1)F,0.497,COC(=O)OC,0.43,O1CCOCCOCCOCC1,0.001,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,1.373
C1COC(=O)O1,0.507,COC(=O)OC,0.402,C1=COC(=O)O1,0.022,[Li+].F[B-](F)(F)F,0.069,O,0,O,0,0.699
CC1COC(=O)O1,0.922,[Li+].F[B-](F)(F)OC(C(F)(F)(F))(C(F)(F)(F))C(F)(F)(F),0.078,O,0,O,0,O,0,O,0,0.712
C1COC(=O)O1,0.3,CCOC(=O)OC,0.593,C1=COC(=O)O1,0.026,[Li+].F[P-](F)(F)(F)(F)F,0.081,O,0,O,0,0.745
C1COC(=O)O1,0.507,COC(=O)OC,0.402,C1=COC(=O)O1,0.022,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.069,O,0,O,0,0.745
C1COC(=O)O1,0.326,COC(=O)OC,0.602,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,O,0,0.777
C1COC(=O)O1,0.362,O=C(OCC)OCC,0.548,[Li+].F[P-](F)(F)(F)(F)F,0.09,O,0,O,0,O,0,0.788
CC1COC(=O)O1,0.887,[Li+].F[As-](F)(F)(F)(F)F,0.113,O,0,O,0,O,0,O,0,0.824
C1COC(=O)O1,0.507,COC(=O)OC,0.402,C1=COC(=O)O1,0.022,[Li+].C(C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(C(F)(F)F)(F)F)(F)(F)F,0.069,O,0,O,0,0.854
C1COC(=O)O1,0.359,COC(=O)OC,0.569,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,O,0,0.854
C1COC(=O)O1,0.331,O=C(OCC)OCC,0.577,[Li+].F[P-](F)(F)(F)(F)F,0.092,O,0,O,0,O,0,0.886
C1COC(=O)O1,0.594,O=C(OCC)OCC,0.327,[Li+].F[P-](F)(F)(F)(F)F,0.079,O,0,O,0,O,0,0.921
C1COC(=O)O1,0.5,CCOC(=O)OC,0.423,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.046,[Li+].O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2,0.031,O,0,O,0,0.924
C1COC(=O)O1,0.526,O=C(OCC)OCC,0.392,[Li+].F[P-](F)(F)(F)(F)F,0.083,O,0,O,0,O,0,1.013
C1COC(=O)O1,0.356,COC(=O)OC,0.566,FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F,0.007,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,1.046
C1COC(=O)O1,0.682,CCOC(=O)OC,0.247,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.043,[Li+].O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2,0.028,O,0,O,0,1.076
C1COC(=O)O1,0.854,CCOC(=O)OC,0.08,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.039,[Li+].O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2,0.026,O,0,O,0,1.081
C1C(OC(=O)O1)F,0.497,COC(=O)OC,0.431,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,O,0,1.085
C1C(OC(=O)O1)F,0.107,C1COC(=O)O1,0.526,O=C(OCC)OCC,0.289,[Li+].F[P-](F)(F)(F)(F)F,0.078,O,0,O,0,1.108
C1COC(=O)O1,0.496,COC(=O)OC,0.393,C1C(OC(=O)O1)F,0.045,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.066,O,0,O,0,1.108
COCCOC,0.73,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.27,O,0,O,0,O,0,O,0,1.143
C1COC(=O)O1,0.327,O=C(OCC)OCC,0.594,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.079,O,0,O,0,O,0,1.155
C1COC(=O)O1,0.338,COC(=O)OC,0.625,[Li+].[O-]P(=O)(F)F,0.008,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.03,O,0,O,0,1.194
COCCOC,0.731,[Li+].[O-]P(=O)(F)F,0.064,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.205,O,0,O,0,O,0,1.215
COCCOCCOCCOCCOC,0.819,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.181,O,0,O,0,O,0,O,0,1.222
C1C(OC(=O)O1)F,0.497,COC(=O)OC,0.43,O1CCOCCOCCOCC1,0,[Li+].F[P-](F)(F)(F)(F)F,0.072,O,0,O,0,1.225
COCCOC,0.706,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.008,[Li+].[O-]P(=O)(F)F,0.286,O,0,O,0,O,0,1.244