{
  "target": "PubChem XLogP computed values, not experimental retention or measured polarity",
  "rows": 102,
  "features": [
    "intercept",
    "C_with_0_C_neighbors",
    "C_with_1_C_neighbor",
    "C_with_2_C_neighbors",
    "C_with_3_C_neighbors",
    "C_with_4_C_neighbors",
    "hydroxyl",
    "amino",
    "aldehyde",
    "carboxyl",
    "ether",
    "ester",
    "group_attachment_crowding",
    "nearby_group_pairs_capped"
  ],
  "coefficients": [
    0.12830012,
    0.55656575,
    0.6604267,
    0.49773885,
    0.22195582,
    0.0,
    -1.43057185,
    -1.6627416,
    -1.46529637,
    -1.44515849,
    -1.37914716,
    -1.44644399,
    -0.16534715,
    0.06340136
  ],
  "ridge_penalty": 0.2,
  "training_MAE": 0.238334464575761,
  "leave_one_out_MAE": 0.27662301155104224,
  "leave_one_out_max_error": 2.3635956551293433,
  "limitations": "Small correlated homologous panel; leave-one-out is only an internal check. No independent validation, pH, ionization, stereochemistry or experimental column calibration. Polar-column interaction weights and race mapping are hand-set teaching heuristics. No ring/branch flag is used.",
  "predictions": [
    {
      "name": "methane",
      "CID": 297,
      "target": 0.6,
      "estimate": 0.6849,
      "held_out": 0.7132
    },
    {
      "name": "ethane",
      "CID": 6324,
      "target": 1.3,
      "estimate": 1.4492,
      "held_out": 1.4641
    },
    {
      "name": "propane",
      "CID": 6334,
      "target": 1.8,
      "estimate": 1.9469,
      "held_out": 1.958
    },
    {
      "name": "butane",
      "CID": 7843,
      "target": 2.9,
      "estimate": 2.4446,
      "held_out": 2.4168
    },
    {
      "name": "pentane",
      "CID": 8003,
      "target": 3.4,
      "estimate": 2.9424,
      "held_out": 2.9171
    },
    {
      "name": "hexane",
      "CID": 8058,
      "target": 3.9,
      "estimate": 3.4401,
      "held_out": 3.4133
    },
    {
      "name": "heptane",
      "CID": 8900,
      "target": 4.4,
      "estimate": 3.9378,
      "held_out": 3.9055
    },
    {
      "name": "octane",
      "CID": 356,
      "target": 3.9,
      "estimate": 4.4356,
      "held_out": 4.4845
    },
    {
      "name": "methanol",
      "CID": 887,
      "target": -0.5,
      "estimate": -0.7457,
      "held_out": -0.8262
    },
    {
      "name": "ethanol",
      "CID": 702,
      "target": -0.1,
      "estimate": 0.0186,
      "held_out": 0.0271
    },
    {
      "name": "1-propanol",
      "CID": 1031,
      "target": 0.3,
      "estimate": 0.5163,
      "held_out": 0.5279
    },
    {
      "name": "1-butanol",
      "CID": 263,
      "target": 0.9,
      "estimate": 1.0141,
      "held_out": 1.0191
    },
    {
      "name": "1-pentanol",
      "CID": 6276,
      "target": 1.6,
      "estimate": 1.5118,
      "held_out": 1.508
    },
    {
      "name": "1-hexanol",
      "CID": 8103,
      "target": 2,
      "estimate": 2.0095,
      "held_out": 2.01
    },
    {
      "name": "1-heptanol",
      "CID": 8129,
      "target": 2.7,
      "estimate": 2.5073,
      "held_out": 2.4941
    },
    {
      "name": "1-octanol",
      "CID": 957,
      "target": 3,
      "estimate": 3.005,
      "held_out": 3.0055
    },
    {
      "name": "methylamine",
      "CID": 6329,
      "target": -0.7,
      "estimate": -0.9779,
      "held_out": -1.0732
    },
    {
      "name": "ethylamine",
      "CID": 6341,
      "target": -0.3,
      "estimate": -0.2136,
      "held_out": -0.2063
    },
    {
      "name": "propan-1-amine",
      "CID": 7852,
      "target": 0.5,
      "estimate": 0.2842,
      "held_out": 0.2697
    },
    {
      "name": "butan-1-amine",
      "CID": 8007,
      "target": 1,
      "estimate": 0.7819,
      "held_out": 0.769
    },
    {
      "name": "pentan-1-amine",
      "CID": 8060,
      "target": 1.5,
      "estimate": 1.2796,
      "held_out": 1.2665
    },
    {
      "name": "hexan-1-amine",
      "CID": 8102,
      "target": 2.1,
      "estimate": 1.7774,
      "held_out": 1.755
    },
    {
      "name": "heptan-1-amine",
      "CID": 8127,
      "target": 2.6,
      "estimate": 2.2751,
      "held_out": 2.2464
    },
    {
      "name": "octan-1-amine",
      "CID": 8143,
      "target": 3.1,
      "estimate": 2.7728,
      "held_out": 2.7344
    },
    {
      "name": "acetaldehyde",
      "CID": 177,
      "target": -0.3,
      "estimate": -0.0161,
      "held_out": 0.0339
    },
    {
      "name": "propanal",
      "CID": 527,
      "target": 0.6,
      "estimate": 0.3162,
      "held_out": 0.2853
    },
    {
      "name": "butanal",
      "CID": 261,
      "target": 0.9,
      "estimate": 0.814,
      "held_out": 0.8059
    },
    {
      "name": "pentanal",
      "CID": 8063,
      "target": 1.1,
      "estimate": 1.3117,
      "held_out": 1.3304
    },
    {
      "name": "hexanal",
      "CID": 6184,
      "target": 1.8,
      "estimate": 1.8095,
      "held_out": 1.8103
    },
    {
      "name": "heptanal",
      "CID": 8130,
      "target": 2.3,
      "estimate": 2.3072,
      "held_out": 2.308
    },
    {
      "name": "octanal",
      "CID": 454,
      "target": 2.7,
      "estimate": 2.8049,
      "held_out": 2.8184
    },
    {
      "name": "acetic acid",
      "CID": 176,
      "target": -0.2,
      "estimate": 0.004,
      "held_out": 0.0389
    },
    {
      "name": "propanoic acid",
      "CID": 1032,
      "target": 0.3,
      "estimate": 0.3364,
      "held_out": 0.3402
    },
    {
      "name": "butanoic acid",
      "CID": 264,
      "target": 0.8,
      "estimate": 0.8341,
      "held_out": 0.8373
    },
    {
      "name": "pentanoic acid",
      "CID": 7991,
      "target": 1.4,
      "estimate": 1.3319,
      "held_out": 1.3259
    },
    {
      "name": "hexanoic acid",
      "CID": 8892,
      "target": 1.9,
      "estimate": 1.8296,
      "held_out": 1.8231
    },
    {
      "name": "heptanoic acid",
      "CID": 8094,
      "target": 2.5,
      "estimate": 2.3273,
      "held_out": 2.3089
    },
    {
      "name": "octanoic acid",
      "CID": 379,
      "target": 3,
      "estimate": 2.8251,
      "held_out": 2.8021
    },
    {
      "name": "dimethyl ether",
      "CID": 8254,
      "target": 0.1,
      "estimate": -0.1377,
      "held_out": -0.242
    },
    {
      "name": "methoxyethane",
      "CID": 10903,
      "target": 0.4,
      "estimate": 0.6266,
      "held_out": 0.6605
    },
    {
      "name": "1-methoxypropane",
      "CID": 11182,
      "target": 1.2,
      "estimate": 1.1243,
      "held_out": 1.1142
    },
    {
      "name": "1-methoxybutane",
      "CID": 12338,
      "target": 1.7,
      "estimate": 1.622,
      "held_out": 1.6121
    },
    {
      "name": "1-methoxypentane",
      "CID": 69412,
      "target": 1.9,
      "estimate": 2.1198,
      "held_out": 2.1487
    },
    {
      "name": "1-methoxyhexane",
      "CID": 78484,
      "target": 2.4,
      "estimate": 2.6175,
      "held_out": 2.6492
    },
    {
      "name": "1-methoxyheptane",
      "CID": 522076,
      "target": 3.5,
      "estimate": 3.1153,
      "held_out": 3.0496
    },
    {
      "name": "methyl acetate",
      "CID": 6584,
      "target": 0.2,
      "estimate": 0.5593,
      "held_out": 0.6389
    },
    {
      "name": "methyl propanoate",
      "CID": 11124,
      "target": 0.8,
      "estimate": 0.8917,
      "held_out": 0.9061
    },
    {
      "name": "methyl butanoate",
      "CID": 12180,
      "target": 1.3,
      "estimate": 1.3894,
      "held_out": 1.4026
    },
    {
      "name": "methyl pentanoate",
      "CID": 12206,
      "target": 2,
      "estimate": 1.8871,
      "held_out": 1.8704
    },
    {
      "name": "methyl hexanoate",
      "CID": 7824,
      "target": 2.5,
      "estimate": 2.3849,
      "held_out": 2.3665
    },
    {
      "name": "methyl heptanoate",
      "CID": 7826,
      "target": 3,
      "estimate": 2.8826,
      "held_out": 2.8613
    },
    {
      "name": "cyclopropane",
      "CID": 6351,
      "target": 1.6,
      "estimate": 1.6215,
      "held_out": 1.6241
    },
    {
      "name": "cyclobutane",
      "CID": 9250,
      "target": 2.5,
      "estimate": 2.1193,
      "held_out": 2.0814
    },
    {
      "name": "cyclopentane",
      "CID": 9253,
      "target": 3,
      "estimate": 2.617,
      "held_out": 2.5832
    },
    {
      "name": "cyclohexane",
      "CID": 8078,
      "target": 3.4,
      "estimate": 3.1147,
      "held_out": 3.0901
    },
    {
      "name": "cycloheptane",
      "CID": 9265,
      "target": 4,
      "estimate": 3.6125,
      "held_out": 3.5761
    },
    {
      "name": "cyclooctane",
      "CID": 9266,
      "target": 4.5,
      "estimate": 4.1102,
      "held_out": 4.067
    },
    {
      "name": "cyclopropanol",
      "CID": 123361,
      "target": 0.1,
      "estimate": 0.0256,
      "held_out": 0.0182
    },
    {
      "name": "cyclobutanol",
      "CID": 76218,
      "target": 0.5,
      "estimate": 0.5233,
      "held_out": 0.5252
    },
    {
      "name": "cyclopentanol",
      "CID": 7298,
      "target": 0.8,
      "estimate": 1.0211,
      "held_out": 1.0367
    },
    {
      "name": "cyclohexanol",
      "CID": 7966,
      "target": 1.2,
      "estimate": 1.5188,
      "held_out": 1.5411
    },
    {
      "name": "cycloheptanol",
      "CID": 10399,
      "target": 1,
      "estimate": 2.0166,
      "held_out": 2.0961
    },
    {
      "name": "cyclooctanol",
      "CID": 12766,
      "target": 1.6,
      "estimate": 2.5143,
      "held_out": 2.602
    },
    {
      "name": "cyclopropylamine",
      "CID": 69828,
      "target": 0.1,
      "estimate": -0.2066,
      "held_out": -0.2408
    },
    {
      "name": "cyclobutylamine",
      "CID": 75645,
      "target": 0.2,
      "estimate": 0.2912,
      "held_out": 0.2997
    },
    {
      "name": "cyclopentylamine",
      "CID": 2906,
      "target": 0.6,
      "estimate": 0.7889,
      "held_out": 0.805
    },
    {
      "name": "cyclohexylamine",
      "CID": 7965,
      "target": 1.5,
      "estimate": 1.2866,
      "held_out": 1.2682
    },
    {
      "name": "cycloheptylamine",
      "CID": 2899,
      "target": 2,
      "estimate": 1.7844,
      "held_out": 1.7636
    },
    {
      "name": "cyclooctylamine",
      "CID": 2903,
      "target": 1.3,
      "estimate": 2.2821,
      "held_out": 2.3966
    },
    {
      "name": "isobutane",
      "CID": 6360,
      "target": 2.1,
      "estimate": 2.3315,
      "held_out": 2.3602
    },
    {
      "name": "isopentane",
      "CID": 6556,
      "target": 2.6,
      "estimate": 2.8293,
      "held_out": 2.8572
    },
    {
      "name": "neopentane",
      "CID": 10041,
      "target": 2.5,
      "estimate": 2.77,
      "held_out": 2.8147
    },
    {
      "name": "2-methylpentane",
      "CID": 7892,
      "target": 3.2,
      "estimate": 3.327,
      "held_out": 3.3435
    },
    {
      "name": "2,2-dimethylbutane",
      "CID": 6403,
      "target": 3,
      "estimate": 3.2677,
      "held_out": 3.3117
    },
    {
      "name": "methylcyclopentane",
      "CID": 7296,
      "target": 3.4,
      "estimate": 3.0016,
      "held_out": 2.934
    },
    {
      "name": "butan-2-ol",
      "CID": 6568,
      "target": 0.6,
      "estimate": 0.8487,
      "held_out": 0.867
    },
    {
      "name": "2-methylpropan-1-ol",
      "CID": 6560,
      "target": 0.8,
      "estimate": 0.901,
      "held_out": 0.9152
    },
    {
      "name": "2-methylpropan-2-ol",
      "CID": 6386,
      "target": 0.5,
      "estimate": 0.5703,
      "held_out": 0.585
    },
    {
      "name": "butan-2-amine",
      "CID": 24874,
      "target": 0.6,
      "estimate": 0.6165,
      "held_out": 0.6181
    },
    {
      "name": "2-methylpropan-1-amine",
      "CID": 6558,
      "target": 0.7,
      "estimate": 0.6688,
      "held_out": 0.6637
    },
    {
      "name": "tert-butylamine",
      "CID": 6385,
      "target": 0.3,
      "estimate": 0.3381,
      "held_out": 0.3477
    },
    {
      "name": "2-methylpropanal",
      "CID": 6561,
      "target": 0.8,
      "estimate": 0.5355,
      "held_out": 0.4884
    },
    {
      "name": "2-methylpropanoic acid",
      "CID": 6590,
      "target": 0.8,
      "estimate": 0.5557,
      "held_out": 0.5126
    },
    {
      "name": "2-methoxypropane",
      "CID": 11721,
      "target": 0.9,
      "estimate": 0.959,
      "held_out": 0.9697
    },
    {
      "name": "methyl 2-methylpropanoate",
      "CID": 11039,
      "target": 1.2,
      "estimate": 1.111,
      "held_out": 1.0904
    },
    {
      "name": "cyclopentanemethanol",
      "CID": 77195,
      "target": 1.4,
      "estimate": 1.5711,
      "held_out": 1.6078
    },
    {
      "name": "cyclopentanecarbaldehyde",
      "CID": 70106,
      "target": 1.3,
      "estimate": 1.2056,
      "held_out": 1.1876
    },
    {
      "name": "cyclopentanecarboxylic acid",
      "CID": 18840,
      "target": 1.3,
      "estimate": 1.2258,
      "held_out": 1.2119
    },
    {
      "name": "methoxycyclopentane",
      "CID": 138539,
      "target": 1.3,
      "estimate": 1.6291,
      "held_out": 1.6888
    },
    {
      "name": "methyl cyclobutanecarboxylate",
      "CID": 136594,
      "target": 1.1,
      "estimate": 1.2833,
      "held_out": 1.3289
    },
    {
      "name": "ethylene glycol",
      "CID": 174,
      "target": -1.4,
      "estimate": -1.3803,
      "held_out": -1.3779
    },
    {
      "name": "propane-1,2-diol",
      "CID": 1030,
      "target": -0.9,
      "estimate": -1.0479,
      "held_out": -1.0647
    },
    {
      "name": "propane-1,3-diol",
      "CID": 10442,
      "target": -1,
      "estimate": -0.8931,
      "held_out": -0.8808
    },
    {
      "name": "glycerol",
      "CID": 753,
      "target": -1.8,
      "estimate": -2.4256,
      "held_out": -2.652
    },
    {
      "name": "butane-1,2-diol",
      "CID": 11429,
      "target": -0.2,
      "estimate": -0.5502,
      "held_out": -0.5895
    },
    {
      "name": "butane-1,4-diol",
      "CID": 8064,
      "target": -0.8,
      "estimate": -0.4165,
      "held_out": -0.3444
    },
    {
      "name": "ethylenediamine",
      "CID": 3301,
      "target": -2,
      "estimate": -1.8446,
      "held_out": -1.8005
    },
    {
      "name": "ethanolamine",
      "CID": 700,
      "target": -1.3,
      "estimate": -1.6125,
      "held_out": -1.6454
    },
    {
      "name": "glycine",
      "CID": 750,
      "target": -3.2,
      "estimate": -1.5953,
      "held_out": -0.8364
    },
    {
      "name": "lactic acid",
      "CID": 612,
      "target": -0.7,
      "estimate": -1.1961,
      "held_out": -1.3085
    },
    {
      "name": "succinic acid",
      "CID": 1110,
      "target": -0.6,
      "estimate": -0.7447,
      "held_out": -0.8006
    },
    {
      "name": "glutaraldehyde",
      "CID": 3485,
      "target": -0.5,
      "estimate": -0.2978,
      "held_out": -0.1981
    }
  ]
}