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row_idx
int64
1
132k
f_0
float32
36.9
97.5
f_1
float32
0.81
24.5
f_2
float32
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19.9
f_3
float32
0
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f_4
float32
0
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f_5
float32
0
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f_6
float32
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f_7
float32
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f_8
float32
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23.3
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float32
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17
f_10
float32
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float32
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float32
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3.69
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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f_25
float32
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float32
0
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float32
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float32
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1.04
f_29
float32
0.81
24.5
f_30
float32
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73.5
f_31
float32
0.09
24.4
f_32
float32
0
21.5
f_33
float32
0
18.5
f_34
float32
0
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f_35
float32
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f_36
float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
0
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f_58
float32
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f_59
float32
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24.4
f_60
float32
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f_61
float32
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float32
0
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float32
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float32
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float32
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float32
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float32
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float32
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13
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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2
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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19.9
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float32
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21.5
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float32
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24.2
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float32
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97.5
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float32
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float32
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21.4
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float32
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float32
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17
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float32
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float32
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f_99
float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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f_114
float32
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float32
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1.13
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float32
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21.7
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float32
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18.5
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float32
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21.3
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float32
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25.3
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float32
0
97.5
f_121
float32
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float32
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21.8
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float32
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21.5
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float32
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21.3
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float32
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float32
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14
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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1.13
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float32
0
1.18
f_145
float32
0
18.2
f_146
float32
0
20.9
f_147
float32
0
21.4
f_148
float32
0
21.4
f_149
float32
0
24.4
f_150
float32
0
97.5
f_151
float32
0
24.7
f_152
float32
0
21.5
f_153
float32
0
21.6
f_154
float32
0
18.3
f_155
float32
0
18.6
f_156
float32
0
18.5
f_157
float32
0
4.41
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float32
0
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f_159
float32
0
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f_160
float32
0
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f_161
float32
0
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f_162
float32
0
4.41
f_163
float32
0
4.41
f_164
float32
0
4.41
f_165
float32
0
3.68
f_166
float32
0
2.91
f_167
float32
0
2.22
f_168
float32
0
1.87
f_169
float32
0
1.87
f_170
float32
0
1.56
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float32
0
1.62
f_172
float32
0
1.46
f_173
float32
0
1.45
f_174
float32
0
18.1
f_175
float32
0
19.8
f_176
float32
0
21.1
f_177
float32
0
21.6
f_178
float32
0
21.8
f_179
float32
0
24.7
f_180
float32
0
97.5
f_181
float32
0
24.4
f_182
float32
0
24.4
f_183
float32
0
17
f_184
float32
0
17.3
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float32
0
20.8
f_186
float32
0
4.4
f_187
float32
0
4.41
f_188
float32
0
4.41
f_189
float32
0
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f_190
float32
0
4.41
f_191
float32
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float32
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f_193
float32
0
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f_194
float32
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f_195
float32
0
4.41
f_196
float32
0
3.68
f_197
float32
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2.91
f_198
float32
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float32
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f_200
float32
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f_201
float32
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float32
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float32
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float32
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float32
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float32
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21.2
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float32
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21.5
f_208
float32
0
21.5
f_209
float32
0
24.4
f_210
float32
0
97.5
f_211
float32
0
23.6
f_212
float32
0
21.9
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float32
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15.2
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float32
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19
f_215
float32
0
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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f_227
float32
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float32
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float32
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float32
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1.46
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float32
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1.46
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float32
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23.3
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float32
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21.3
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float32
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float32
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21.2
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float32
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21.3
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float32
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float32
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24.4
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float32
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23.6
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float32
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97.5
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float32
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24.3
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float32
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24.3
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float32
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15.2
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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float32
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2.91
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float32
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17
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float32
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float32
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17.3
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float32
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17
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float32
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float32
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18.3
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float32
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17
f_268
float32
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21.9
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float32
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24.3
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float32
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97.5
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float32
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24.3
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float32
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21.9
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float32
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4.31
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float32
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float32
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float32
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float32
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19.4
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float32
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End of preview. Expand in Data Studio

QM9_g298

Part of TabBioMed (TabBioMed: A Large-Scale Benchmark for Biomedical Tabular Learning), a benchmark of 94 curated biomedical tabular datasets. Code, preprocessing and documentation: https://github.com/AI-sandbox/TabBioMed.

Geometric, energetic, electronic and thermodynamic properties of DFT-modelled small molecules. Task: predict 'g298' using Coulomb matrix features. Target: z-scored with the training-split mean and SD (stored as target_mean / target_std), following DeepChem's default target normalization for this loader. Split: random 70/15/15 (seed 42).

Domain Task Samples Features Classes
Drug Discovery regression 131,970 841 -

Splits. Fixed train/val/test split (92380/19795/19795 rows).

Files

  • data/**.parquet: one row per sample. row_idx is the row index in the original TabBioMed array; f_<i>[_<name>] are the features (in order); target (or target_<j> for multi-target tasks) is the label. Categorical feature indices (0-based, among the features): []. Missing values are stored as nulls.
  • metadata.json: TabBioMed task metadata (task type, categorical indices, source, description).
from datasets import load_dataset
ds = load_dataset("TabBioMed/QM9_g298")

A Croissant (1.1) description with Responsible-AI fields is distributed with the TabBioMed release.

Source and license

Source: MoleculeNet (https://moleculenet.org) — loaded via DeepChem.

This derived dataset is distributed under CC BY 4.0 (https://creativecommons.org/licenses/by/4.0/). Please also cite and respect the terms of the original source.

Citation

@inproceedings{tabbiomed2026,
  title     = {TabBioMed: A Large-Scale Benchmark for Biomedical Tabular Learning},
  author    = {Mateo Bernad{\'o}, Pau and Polapragada, Saivenkata Nagavyjayanthi and Bonet, David and Arbiol Rakuljic, Pol and Mogas Pladevall, Laia and Comajoan Cara, Mar{\c{c}}al and Gonzalez Ferrer, Jesus and Abante, Jordi and Mas Montserrat, Daniel and Haussler, David and Ioannidis, Alexander G.},
  booktitle = {Advances in Neural Information Processing Systems (NeurIPS), Evaluations and Datasets Track},
  year      = {2026}
}
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