nohup: ignoring input
Number of training samples: 81, Number of features: 156
/root/micromamba/envs/rapids-25.02/lib/python3.12/site-packages/cuml/internals/api_decorators.py:363: UserWarning: For reproducible results in Random Forest Classifier or for almost reproducible results in Random Forest Regressor, n_streams=1 is recommended. If n_streams is > 1, results may vary due to stream/thread timing differences, even when random_state is set
  return init_func(self, *args, **kwargs)
/root/micromamba/envs/rapids-25.02/lib/python3.12/site-packages/cuml/internals/api_decorators.py:188: UserWarning: The number of bins, `n_bins` is greater than the number of samples used for training. Changing `n_bins` to number of training samples.
  ret = func(*args, **kwargs)
/root/micromamba/envs/rapids-25.02/lib/python3.12/site-packages/cuml/internals/api_decorators.py:188: UserWarning: To use pickling first train using float32 data to fit the estimator
  ret = func(*args, **kwargs)
n_estimators: 50, CV MSE: 5.2602
n_estimators: 100, CV MSE: 5.0974
n_estimators: 150, CV MSE: 5.1422
n_estimators: 200, CV MSE: 5.0988
n_estimators: 250, CV MSE: 4.9330
n_estimators: 300, CV MSE: 4.9259
n_estimators: 350, CV MSE: 4.9253
Optimal number of trees determined: 350
Current number of features: 156, CV MSE: 4.9253
Removed feature index: 133, feature name: fr_allylic_oxid, permutation importance: -0.0004
Current number of features: 155, CV MSE: 4.9970
Removed feature index: 124, feature name: fr_Ar_N, permutation importance: -0.0009
Current number of features: 154, CV MSE: 4.7611
Removed feature index: 152, feature name: fr_pyridine, permutation importance: -0.0006
Current number of features: 153, CV MSE: 4.7928
Removed feature index: 47, feature name: PEOE_VSA10, permutation importance: -0.0001
Current number of features: 152, CV MSE: 4.7032
Removed feature index: 107, feature name: NumAromaticHeterocycles, permutation importance: -0.0010
Current number of features: 151, CV MSE: 4.7571
Removed feature index: 155, feature name: fr_unbrch_alkane, permutation importance: -0.0000
Current number of features: 150, CV MSE: 4.7501
Removed feature index: 11, feature name: MinPartialCharge, permutation importance: -0.0004
Current number of features: 149, CV MSE: 4.8415
Removed feature index: 52, feature name: PEOE_VSA2, permutation importance: -0.0001
Current number of features: 148, CV MSE: 4.7807
Removed feature index: 143, feature name: fr_ketone, permutation importance: -0.0001
Current number of features: 147, CV MSE: 4.7937
Removed feature index: 12, feature name: MaxAbsPartialCharge, permutation importance: -0.0008
Current number of features: 146, CV MSE: 4.7589
Removed feature index: 2, feature name: MinAbsEStateIndex, permutation importance: -0.0007
Current number of features: 145, CV MSE: 4.8444
Removed feature index: 125, feature name: fr_Ar_OH, permutation importance: -0.0000
Current number of features: 144, CV MSE: 4.8518
Removed feature index: 119, feature name: RingCount, permutation importance: -0.0019
Current number of features: 143, CV MSE: 4.6953
Removed feature index: 67, feature name: SMR_VSA9, permutation importance: -0.0000
Current number of features: 142, CV MSE: 4.7689
Removed feature index: 77, feature name: SlogP_VSA8, permutation importance: -0.0001
Current number of features: 141, CV MSE: 4.7446
Removed feature index: 55, feature name: PEOE_VSA5, permutation importance: -0.0001
Current number of features: 140, CV MSE: 4.8110
Removed feature index: 66, feature name: SMR_VSA7, permutation importance: -0.0011
Current number of features: 139, CV MSE: 4.7815
Removed feature index: 0, feature name: MaxAbsEStateIndex, permutation importance: 0.0000
Current number of features: 138, CV MSE: 4.8477
Removed feature index: 148, feature name: fr_para_hydroxylation, permutation importance: -0.0003
Current number of features: 137, CV MSE: 4.7395
Removed feature index: 48, feature name: PEOE_VSA11, permutation importance: -0.0000
Current number of features: 136, CV MSE: 4.6840
Removed feature index: 150, feature name: fr_phenol_noOrthoHbond, permutation importance: -0.0000
Current number of features: 135, CV MSE: 4.8117
Removed feature index: 60, feature name: SMR_VSA1, permutation importance: -0.0001
Current number of features: 134, CV MSE: 4.7988
Removed feature index: 149, feature name: fr_phenol, permutation importance: -0.0000
Current number of features: 133, CV MSE: 4.7597
Removed feature index: 76, feature name: SlogP_VSA6, permutation importance: -0.0000
Current number of features: 132, CV MSE: 4.7059
Removed feature index: 69, feature name: SlogP_VSA10, permutation importance: -0.0000
Current number of features: 131, CV MSE: 4.7498
Removed feature index: 51, feature name: PEOE_VSA14, permutation importance: -0.0000
Current number of features: 130, CV MSE: 4.7434
Removed feature index: 142, feature name: fr_imidazole, permutation importance: -0.0000
Current number of features: 129, CV MSE: 4.7211
Removed feature index: 105, feature name: NumAmideBonds, permutation importance: -0.0001
Current number of features: 128, CV MSE: 4.8107
Removed feature index: 53, feature name: PEOE_VSA3, permutation importance: -0.0000
Current number of features: 127, CV MSE: 4.7079
Removed feature index: 86, feature name: EState_VSA7, permutation importance: -0.0009
Current number of features: 126, CV MSE: 4.7144
Removed feature index: 136, feature name: fr_aryl_methyl, permutation importance: -0.0000
Current number of features: 125, CV MSE: 4.7590
Removed feature index: 113, feature name: NumHeterocycles, permutation importance: -0.0013
Current number of features: 124, CV MSE: 4.8185
Removed feature index: 146, feature name: fr_nitro_arom, permutation importance: -0.0000
Current number of features: 123, CV MSE: 4.7051
Removed feature index: 153, feature name: fr_thiazole, permutation importance: -0.0000
Current number of features: 122, CV MSE: 4.6048
Removed feature index: 138, feature name: fr_bicyclic, permutation importance: -0.0006
Current number of features: 121, CV MSE: 4.5805
Removed feature index: 147, feature name: fr_nitro_arom_nonortho, permutation importance: -0.0000
Current number of features: 120, CV MSE: 4.8172
Removed feature index: 62, feature name: SMR_VSA3, permutation importance: -0.0001
Current number of features: 119, CV MSE: 4.8393
Removed feature index: 127, feature name: fr_C_O_noCOO, permutation importance: -0.0002
Current number of features: 118, CV MSE: 4.7780
Removed feature index: 1, feature name: MaxEStateIndex, permutation importance: 0.0000
Current number of features: 117, CV MSE: 4.7227
Removed feature index: 3, feature name: MinEStateIndex, permutation importance: 0.0000
Current number of features: 116, CV MSE: 4.7864
Removed feature index: 4, feature name: qed, permutation importance: 0.0000
Current number of features: 115, CV MSE: 4.6388
Removed feature index: 5, feature name: SPS, permutation importance: 0.0000
Current number of features: 114, CV MSE: 4.5150
Removed feature index: 140, feature name: fr_furan, permutation importance: -0.0001
Current number of features: 113, CV MSE: 4.6324
Removed feature index: 6, feature name: MolWt, permutation importance: 0.0000
Current number of features: 112, CV MSE: 4.7494
Removed feature index: 24, feature name: BCUT2D_MRLOW, permutation importance: -0.0009
Current number of features: 111, CV MSE: 4.6774
Removed feature index: 80, feature name: EState_VSA10, permutation importance: -0.0001
Current number of features: 110, CV MSE: 4.7463
Removed feature index: 70, feature name: SlogP_VSA11, permutation importance: -0.0000
Current number of features: 109, CV MSE: 4.7211
Removed feature index: 54, feature name: PEOE_VSA4, permutation importance: -0.0000
Current number of features: 108, CV MSE: 4.6060
Removed feature index: 7, feature name: HeavyAtomMolWt, permutation importance: 0.0000
Current number of features: 107, CV MSE: 4.5989
Removed feature index: 88, feature name: EState_VSA9, permutation importance: -0.0001
Current number of features: 106, CV MSE: 4.5530
Removed feature index: 106, feature name: NumAromaticCarbocycles, permutation importance: -0.0008
Current number of features: 105, CV MSE: 4.6703
Removed feature index: 8, feature name: ExactMolWt, permutation importance: 0.0000
Current number of features: 104, CV MSE: 4.4274
Removed feature index: 145, feature name: fr_nitro, permutation importance: -0.0000
Current number of features: 103, CV MSE: 4.7372
Removed feature index: 9, feature name: NumValenceElectrons, permutation importance: 0.0000
Current number of features: 102, CV MSE: 4.6272
Removed feature index: 129, feature name: fr_NH1, permutation importance: -0.0004
Current number of features: 101, CV MSE: 4.6820
Removed feature index: 10, feature name: MaxPartialCharge, permutation importance: 0.0000
Current number of features: 100, CV MSE: 4.5780
Removed feature index: 13, feature name: MinAbsPartialCharge, permutation importance: -0.0000
Current number of features: 99, CV MSE: 4.6734
Removed feature index: 139, feature name: fr_ether, permutation importance: -0.0002
Current number of features: 98, CV MSE: 4.6922
Removed feature index: 50, feature name: PEOE_VSA13, permutation importance: -0.0000
Current number of features: 97, CV MSE: 4.6520
Removed feature index: 134, feature name: fr_amide, permutation importance: -0.0002
Current number of features: 96, CV MSE: 4.6574
Removed feature index: 14, feature name: FpDensityMorgan1, permutation importance: 0.0000
Current number of features: 95, CV MSE: 4.7120
Removed feature index: 15, feature name: FpDensityMorgan2, permutation importance: 0.0000
Current number of features: 94, CV MSE: 4.6882
Removed feature index: 16, feature name: FpDensityMorgan3, permutation importance: 0.0000
Current number of features: 93, CV MSE: 4.5839
Removed feature index: 17, feature name: BCUT2D_MWHI, permutation importance: 0.0000
Current number of features: 92, CV MSE: 4.6231
Removed feature index: 18, feature name: BCUT2D_MWLOW, permutation importance: 0.0000
Current number of features: 91, CV MSE: 4.6144
Removed feature index: 154, feature name: fr_thiophene, permutation importance: 0.0000
Current number of features: 90, CV MSE: 4.4886
Removed feature index: 19, feature name: BCUT2D_CHGHI, permutation importance: 0.0000
Current number of features: 89, CV MSE: 4.5828
Removed feature index: 20, feature name: BCUT2D_CHGLO, permutation importance: 0.0000
Current number of features: 88, CV MSE: 4.4967
Removed feature index: 144, feature name: fr_methoxy, permutation importance: -0.0003
Current number of features: 87, CV MSE: 4.5881
Removed feature index: 21, feature name: BCUT2D_LOGPHI, permutation importance: 0.0000
Current number of features: 86, CV MSE: 4.4972
Removed feature index: 22, feature name: BCUT2D_LOGPLOW, permutation importance: 0.0000
Current number of features: 85, CV MSE: 4.5007
Removed feature index: 137, feature name: fr_benzene, permutation importance: -0.0010
Current number of features: 84, CV MSE: 4.5097
Removed feature index: 23, feature name: BCUT2D_MRHI, permutation importance: 0.0000
Current number of features: 83, CV MSE: 4.4847
Removed feature index: 25, feature name: AvgIpc, permutation importance: 0.0000
Current number of features: 82, CV MSE: 4.6722
Removed feature index: 26, feature name: BalabanJ, permutation importance: 0.0000
Current number of features: 81, CV MSE: 4.5776
Removed feature index: 27, feature name: BertzCT, permutation importance: 0.0000
Current number of features: 80, CV MSE: 4.5790
Removed feature index: 28, feature name: Chi0, permutation importance: 0.0000
Current number of features: 79, CV MSE: 4.5349
Removed feature index: 29, feature name: Chi0n, permutation importance: 0.0000
Current number of features: 78, CV MSE: 4.5542
Removed feature index: 30, feature name: Chi0v, permutation importance: 0.0000
Current number of features: 77, CV MSE: 4.5299
Removed feature index: 31, feature name: Chi1, permutation importance: 0.0000
Current number of features: 76, CV MSE: 4.6087
Removed feature index: 32, feature name: Chi1n, permutation importance: 0.0000
Current number of features: 75, CV MSE: 4.6009
Removed feature index: 33, feature name: Chi1v, permutation importance: 0.0000
Current number of features: 74, CV MSE: 4.4684
Removed feature index: 34, feature name: Chi2n, permutation importance: 0.0000
Current number of features: 73, CV MSE: 4.5094
Removed feature index: 35, feature name: Chi2v, permutation importance: 0.0000
Current number of features: 72, CV MSE: 4.4700
Removed feature index: 49, feature name: PEOE_VSA12, permutation importance: -0.0001
Current number of features: 71, CV MSE: 4.5176
Removed feature index: 36, feature name: Chi3n, permutation importance: 0.0000
Current number of features: 70, CV MSE: 4.4335
Removed feature index: 37, feature name: Chi3v, permutation importance: -0.0000
Current number of features: 69, CV MSE: 4.4646
Removed feature index: 38, feature name: Chi4n, permutation importance: 0.0000
Current number of features: 68, CV MSE: 4.4792
Removed feature index: 39, feature name: Chi4v, permutation importance: -0.0000
Current number of features: 67, CV MSE: 4.4398
Removed feature index: 40, feature name: HallKierAlpha, permutation importance: 0.0000
Current number of features: 66, CV MSE: 4.3681
Removed feature index: 41, feature name: Ipc, permutation importance: 0.0001
Current number of features: 65, CV MSE: 4.3967
Removed feature index: 42, feature name: Kappa1, permutation importance: 0.0000
Current number of features: 64, CV MSE: 4.4340
Removed feature index: 43, feature name: Kappa2, permutation importance: 0.0000
Current number of features: 63, CV MSE: 4.4324
Removed feature index: 44, feature name: Kappa3, permutation importance: 0.0000
Current number of features: 62, CV MSE: 4.5365
Removed feature index: 45, feature name: LabuteASA, permutation importance: 0.0000
Current number of features: 61, CV MSE: 4.5531
Removed feature index: 46, feature name: PEOE_VSA1, permutation importance: 0.0000
Current number of features: 60, CV MSE: 4.4241
Removed feature index: 56, feature name: PEOE_VSA6, permutation importance: 0.0000
Current number of features: 59, CV MSE: 4.4180
Removed feature index: 57, feature name: PEOE_VSA7, permutation importance: -0.0000
Current number of features: 58, CV MSE: 4.3972
Removed feature index: 58, feature name: PEOE_VSA8, permutation importance: 0.0000
Current number of features: 57, CV MSE: 4.2306
Removed feature index: 59, feature name: PEOE_VSA9, permutation importance: 0.0000
Current number of features: 56, CV MSE: 4.2263
Removed feature index: 61, feature name: SMR_VSA10, permutation importance: 0.0000
Current number of features: 55, CV MSE: 4.4408
Removed feature index: 63, feature name: SMR_VSA4, permutation importance: 0.0002
Current number of features: 54, CV MSE: 4.4805
Removed feature index: 64, feature name: SMR_VSA5, permutation importance: 0.0003
Current number of features: 53, CV MSE: 4.4570
Removed feature index: 65, feature name: SMR_VSA6, permutation importance: 0.0000
Current number of features: 52, CV MSE: 4.4523
Removed feature index: 68, feature name: SlogP_VSA1, permutation importance: -0.0000
Current number of features: 51, CV MSE: 4.4382
Removed feature index: 71, feature name: SlogP_VSA12, permutation importance: 0.0000
Current number of features: 50, CV MSE: 4.4065
Removed feature index: 72, feature name: SlogP_VSA2, permutation importance: 0.0000
Current number of features: 49, CV MSE: 4.3169
Removed feature index: 73, feature name: SlogP_VSA3, permutation importance: 0.0000
Current number of features: 48, CV MSE: 4.2661
Removed feature index: 74, feature name: SlogP_VSA4, permutation importance: 0.0000
Current number of features: 47, CV MSE: 4.3875
Removed feature index: 75, feature name: SlogP_VSA5, permutation importance: 0.0004
Current number of features: 46, CV MSE: 4.3418
Removed feature index: 78, feature name: TPSA, permutation importance: -0.0000
Current number of features: 45, CV MSE: 4.4599
Removed feature index: 79, feature name: EState_VSA1, permutation importance: 0.0000
Current number of features: 44, CV MSE: 4.5502
Removed feature index: 81, feature name: EState_VSA2, permutation importance: 0.0000
Current number of features: 43, CV MSE: 4.4299
Removed feature index: 135, feature name: fr_aniline, permutation importance: 0.0025
Current number of features: 42, CV MSE: 4.4397
Removed feature index: 82, feature name: EState_VSA3, permutation importance: 0.0000
Current number of features: 41, CV MSE: 4.4255
Removed feature index: 83, feature name: EState_VSA4, permutation importance: 0.0003
Current number of features: 40, CV MSE: 4.4042
Removed feature index: 84, feature name: EState_VSA5, permutation importance: 0.0000
Current number of features: 39, CV MSE: 4.4017
Removed feature index: 85, feature name: EState_VSA6, permutation importance: 0.0000
Current number of features: 38, CV MSE: 4.3463
Removed feature index: 87, feature name: EState_VSA8, permutation importance: 0.0003
Current number of features: 37, CV MSE: 4.5079
Removed feature index: 89, feature name: VSA_EState1, permutation importance: -0.0001
Current number of features: 36, CV MSE: 4.4404
Removed feature index: 90, feature name: VSA_EState10, permutation importance: 0.0002
Current number of features: 35, CV MSE: 4.4802
Removed feature index: 91, feature name: VSA_EState2, permutation importance: -0.0000
Current number of features: 34, CV MSE: 4.5477
Removed feature index: 92, feature name: VSA_EState3, permutation importance: 0.0000
Current number of features: 33, CV MSE: 4.5129
Removed feature index: 93, feature name: VSA_EState4, permutation importance: 0.0000
Current number of features: 32, CV MSE: 4.4643
Removed feature index: 94, feature name: VSA_EState5, permutation importance: 0.0004
Current number of features: 31, CV MSE: 4.6173
Removed feature index: 95, feature name: VSA_EState6, permutation importance: 0.0000
Current number of features: 30, CV MSE: 4.5979
Removed feature index: 96, feature name: VSA_EState7, permutation importance: 0.0002
Current number of features: 29, CV MSE: 4.4120
Removed feature index: 97, feature name: VSA_EState8, permutation importance: 0.0000
Current number of features: 28, CV MSE: 4.4958
Removed feature index: 98, feature name: VSA_EState9, permutation importance: 0.0004
Current number of features: 27, CV MSE: 4.5448
Removed feature index: 99, feature name: FractionCSP3, permutation importance: 0.0002
Current number of features: 26, CV MSE: 4.3483
Removed feature index: 100, feature name: HeavyAtomCount, permutation importance: 0.0014
Current number of features: 25, CV MSE: 4.3617
Removed feature index: 101, feature name: NHOHCount, permutation importance: 0.0001
Current number of features: 24, CV MSE: 4.4947
Removed feature index: 102, feature name: NOCount, permutation importance: 0.0017
Current number of features: 23, CV MSE: 4.2328
Removed feature index: 103, feature name: NumAliphaticHeterocycles, permutation importance: 0.0022
Current number of features: 22, CV MSE: 4.3158
Removed feature index: 104, feature name: NumAliphaticRings, permutation importance: 0.0000
Current number of features: 21, CV MSE: 4.3848
Removed feature index: 108, feature name: NumAromaticRings, permutation importance: 0.0000
Current number of features: 20, CV MSE: 4.3861
Removed feature index: 109, feature name: NumAtomStereoCenters, permutation importance: 0.0009
Current number of features: 19, CV MSE: 4.1140
Removed feature index: 110, feature name: NumHAcceptors, permutation importance: 0.0002
Current number of features: 18, CV MSE: 4.0750
Removed feature index: 111, feature name: NumHDonors, permutation importance: 0.0000
Current number of features: 17, CV MSE: 3.9148
Removed feature index: 112, feature name: NumHeteroatoms, permutation importance: 0.0004
Current number of features: 16, CV MSE: 4.0441
Removed feature index: 114, feature name: NumRotatableBonds, permutation importance: 0.0016
Current number of features: 15, CV MSE: 3.9886
Removed feature index: 115, feature name: NumSaturatedHeterocycles, permutation importance: 0.0000
Current number of features: 14, CV MSE: 4.1169
Removed feature index: 116, feature name: NumSaturatedRings, permutation importance: 0.0000
Current number of features: 13, CV MSE: 4.1846
Removed feature index: 117, feature name: NumUnspecifiedAtomStereoCenters, permutation importance: 0.0000
Current number of features: 12, CV MSE: 4.2129
Removed feature index: 118, feature name: Phi, permutation importance: 0.0020
Current number of features: 11, CV MSE: 4.2006
Removed feature index: 120, feature name: MolLogP, permutation importance: 0.0024
Current number of features: 10, CV MSE: 3.9221
Removed feature index: 121, feature name: MolMR, permutation importance: 0.0032
Current number of features: 9, CV MSE: 3.9000
Removed feature index: 122, feature name: fr_Al_OH, permutation importance: 0.0015
Current number of features: 8, CV MSE: 4.1202
Removed feature index: 123, feature name: fr_Al_OH_noTert, permutation importance: 0.0020
Current number of features: 7, CV MSE: 4.0491
Removed feature index: 126, feature name: fr_C_O, permutation importance: 0.0002
Current number of features: 6, CV MSE: 3.8452
Removed feature index: 128, feature name: fr_NH0, permutation importance: 0.0003
Current number of features: 5, CV MSE: 3.8135
Removed feature index: 131, feature name: fr_aldehyde, permutation importance: 0.0013
Current number of features: 4, CV MSE: 3.8181
Removed feature index: 130, feature name: fr_Ndealkylation2, permutation importance: 0.0106
Current number of features: 3, CV MSE: 3.9118
Removed feature index: 132, feature name: fr_alkyl_halide, permutation importance: -0.0000
Current number of features: 2, CV MSE: 3.9524
Removed feature index: 141, feature name: fr_halogen, permutation importance: 0.0000
Current number of features: 1, CV MSE: 3.9524

Manual RFECV selected 5 features, CV MSE: 3.8135
Selected feature names: ['fr_Ndealkylation2', 'fr_aldehyde', 'fr_alkyl_halide', 'fr_halogen', 'fr_piperdine']
Permutation Importance Dictionary: {'fr_aniline': np.float64(0.00246189091323068), 'HeavyAtomCount': np.float64(0.0014426564014682342), 'NOCount': np.float64(0.0016944533320952804), 'NumAliphaticHeterocycles': np.float64(0.0021747410248889043), 'NumRotatableBonds': np.float64(0.0015911528501808547), 'Phi': np.float64(0.002030119145237652), 'MolLogP': np.float64(0.002402469195120438), 'MolMR': np.float64(0.003153584746324878), 'fr_Al_OH': np.float64(0.0015341504672248263), 'fr_Al_OH_noTert': np.float64(0.0020245992143588243), 'fr_aldehyde': np.float64(0.0013244453267742262), 'fr_Ndealkylation2': np.float64(0.010645430860510174)}

Final model (selected features, n_estimators=350) CV MSE: 3.8135