Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated
question stringlengths 283 7.88k | answer stringlengths 3 23 | target_smiles stringlengths 5 292 | target_mapped_smiles stringlengths 23 1.17k | ref_smiles stringlengths 5 316 | ref_mapped_smiles stringlengths 23 1.17k | target_diff stringlengths 8 652 | ref_diff stringlengths 8 566 | disconnect_list stringlengths 2 617 | connect_dict stringlengths 2 6.1k | target_label stringlengths 3 23 | ref_label stringlengths 3 23 | property_name stringclasses 58
values | type stringclasses 9
values | dataset stringclasses 10
values | task_num stringclasses 27
values | split stringclasses 1
value | SMILES_original_ref_smiles stringlengths 5 316 | SMILES_canonical_ref_smiles stringlengths 5 316 | SMILES_original stringlengths 5 292 | SMILES_canonical stringlengths 5 292 | structure_key stringlengths 18 596 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 619k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
For a target molecule whose SMILES is C[C@@H]1C(=O)C[C@@H]1CO and a reference molecule whose SMILES is C[C@@H]1C(=O)C[C@@H]1CCO, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.227. What is the value change of Dipole moment (unit: D) for the target molecule compared to the referen... | 3.01 | C[C@@H]1C(=O)C[C@@H]1CO | [CH3:0][C@@H:1]1[C:2](=[O:3])[CH2:4][C@@H:5]1[CH2:6][OH:7] | C[C@@H]1C(=O)C[C@@H]1CCO | [CH3:0][C@@H:1]1[C:2](=[O:3])[CH2:4][C@@H:5]1[CH2:6][CH2:7][OH:8] | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 6, 'target molecule']]} | 4.2366 | 1.2266 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@H]1C(=O)C[C@@H]1CCO | C[C@@H]1C(=O)C[C@@H]1CCO | C[C@@H]1C(=O)C[C@@H]1CO | C[C@@H]1C(=O)C[C@@H]1CO | ["C[C@@H]1C(=O)C[C@@H]1CO","C[C@@H]1C(=O)C[C@@H]1CCO"] | valid | 0 | fgbench | fgbench/train.parquet | 50,009 | 1 |
For a target molecule whose SMILES is C[C@@]12CCC=C[C@@H]1C2 and a reference molecule whose SMILES is C[C@@]12CCCC=C[C@@H]1C2, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.011. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference... | -0.2399 | C[C@@]12CCC=C[C@@H]1C2 | [CH3:0][C@@:1]12[CH2:2][CH2:3][CH:4]=[CH:5][C@@H:6]1[CH2:7]2 | C[C@@]12CCCC=C[C@@H]1C2 | [CH3:0][C@@:1]12[CH2:2][CH2:3][CH2:4][CH:5]=[CH:6][C@@H:7]1[CH2:8]2 | [[], []] | [[], [['C1 alkane', 1, [[2]]]]] | [] | {'C1 alkane ([CH2:2])': [[2, 1, 'target molecule'], [2, 2, 'target molecule']]} | 1.7715 | 2.0114 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@]12CCCC=C[C@@H]1C2 | C[C@@]12CCCC=C[C@@H]1C2 | C[C@@]12CCC=C[C@@H]1C2 | C[C@@]12CCC=C[C@@H]1C2 | ["C[C@@]12CCC=C[C@@H]1C2","C[C@@]12CCCC=C[C@@H]1C2"] | valid | 0 | fgbench | fgbench/train.parquet | 50,159 | 1 |
For a target molecule whose SMILES is C[C@H]1[C@H]2CCC[C@]21O and a reference molecule whose SMILES is C[C@H]1[C@H]2CCCC[C@]21O, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.725. What is the value change of Dipole moment (unit: D) for the target molecule compared to the referen... | -2.7247 | C[C@H]1[C@H]2CCC[C@]21O | [CH3:0][C@H:1]1[C@H:2]2[CH2:3][CH2:4][CH2:5][C@@:6]12[OH:7] | C[C@H]1[C@H]2CCCC[C@]21O | [CH3:0][C@H:1]1[C@H:2]2[CH2:3][CH2:4][CH2:5][CH2:6][C@@:7]12[OH:8] | [[], []] | [[], [['C1 alkane', 1, [[3]]]]] | [] | {'C1 alkane ([CH2:3])': [[3, 2, 'target molecule'], [3, 3, 'target molecule']]} | 0.0004 | 2.7251000000000003 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@H]1[C@H]2CCCC[C@]21O | C[C@H]1[C@H]2CCCC[C@]21O | C[C@H]1[C@H]2CCC[C@]21O | C[C@H]1[C@H]2CCC[C@]21O | ["C[C@H]1[C@H]2CCC[C@]21O","C[C@H]1[C@H]2CCCC[C@]21O"] | valid | 0 | fgbench | fgbench/train.parquet | 50,189 | 1 |
For a target molecule whose SMILES is C#CC[C@@H]1CC[C@@H]1O and a reference molecule whose SMILES is C#CC[C@@H]1CCC[C@@H]1O, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.321. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference m... | -1.0424 | C#CC[C@@H]1CC[C@@H]1O | [CH:0]#[C:1][CH2:2][C@@H:3]1[CH2:4][CH2:5][C@@H:6]1[OH:7] | C#CC[C@@H]1CCC[C@@H]1O | [CH:0]#[C:1][CH2:2][C@@H:3]1[CH2:4][CH2:5][CH2:6][C@@H:7]1[OH:8] | [[], []] | [[], [['C1 alkane', 1, [[4]]]]] | [] | {'C1 alkane ([CH2:4])': [[4, 3, 'target molecule'], [4, 4, 'target molecule']]} | 0.2782 | 1.3206 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#CC[C@@H]1CCC[C@@H]1O | C#CC[C@@H]1CCC[C@@H]1O | C#CC[C@@H]1CC[C@@H]1O | C#CC[C@@H]1CC[C@@H]1O | ["C#CC[C@@H]1CC[C@@H]1O","C#CC[C@@H]1CCC[C@@H]1O"] | valid | 0 | fgbench | fgbench/train.parquet | 50,220 | 1 |
For a target molecule whose SMILES is COCCC1CCC1 and a reference molecule whose SMILES is COCCC1CCCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.788. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your final an... | 1.292 | COCCC1CCC1 | [CH3:0][O:1][CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7]1 | COCCC1CCCC1 | [CH3:0][O:1][CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[5]]]]] | [] | {'C1 alkane ([CH2:5])': [[5, 4, 'target molecule'], [5, 5, 'target molecule']]} | 3.0803 | 1.7883 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | COCCC1CCCC1 | COCCC1CCCC1 | COCCC1CCC1 | COCCC1CCC1 | ["COCCC1CCC1","COCCC1CCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 50,379 | 1 |
For a target molecule whose SMILES is OCC[C@H]1CCCO1 and a reference molecule whose SMILES is OCC[C@H]1CCCCO1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.447. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your ... | 2.535 | OCC[C@H]1CCCO1 | [OH:0][CH2:1][CH2:2][C@H:3]1[CH2:4][CH2:5][CH2:6][O:7]1 | OCC[C@H]1CCCCO1 | [OH:0][CH2:1][CH2:2][C@H:3]1[CH2:4][CH2:5][CH2:6][CH2:7][O:8]1 | [[['tetrahydrofuran', 1, [[4, 5, 6, 7, 3]]]], []] | [[['tetrahydropyran', 1, [[5, 4, 3, 8, 7, 6]]]], []] | [['tetrahydrofuran', [[4, 5, 6, 7, 3]]]] | {'tetrahydropyran ([CH:3]1[CH2:4][CH2:5][CH2:6][CH2:7][O:8]1)': [[3, 2, 'target molecule']]} | 3.9819 | 1.4469 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OCC[C@H]1CCCCO1 | OCC[C@H]1CCCCO1 | OCC[C@H]1CCCO1 | OCC[C@H]1CCCO1 | ["OCC[C@H]1CCCO1","OCC[C@H]1CCCCO1"] | valid | 0 | fgbench | fgbench/train.parquet | 50,479 | 1 |
For a target molecule whose SMILES is [H]/N=C(/N)C1OCCO1 and a reference molecule whose SMILES is [H]/N=C(\N)C1OCCCO1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.965. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecul... | 2.1126 | [H]/N=C(/N)C1OCCO1 | [H:0]/[N:1]=[C:2](/[NH2:3])[CH:4]1[O:5][CH2:6][CH2:7][O:8]1 | [H]/N=C(\N)C1OCCCO1 | [H:0]/[N:1]=[C:2](\[NH2:3])[CH:4]1[O:5][CH2:6][CH2:7][CH2:8][O:9]1 | [[['1,3-dioxolane', 1, [[6, 7, 8, 4, 5]]]], []] | [[['Acetal', 1, [[5, 6, 4, 9, 8]]]], [['C1 alkane', 1, [[7]]]]] | [['1,3-dioxolane', [[6, 7, 8, 4, 5]]]] | {'Acetal ([CH:4]([O:5][CH2:6])[O:9][CH2:8])': [[6, 7, 'C1 alkane ([CH2:7])'], [4, 2, 'target molecule'], [8, 7, 'C1 alkane ([CH2:7])']]} | 3.0776 | 0.965 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | [H]/N=C(\N)C1OCCCO1 | [H]/N=C(\N)C1OCCCO1 | [H]/N=C(/N)C1OCCO1 | [H]/N=C(/N)C1OCCO1 | ["[H]/N=C(/N)C1OCCO1","[H]/N=C(\\N)C1OCCCO1"] | valid | 0 | fgbench | fgbench/train.parquet | 50,588 | 1 |
For a target molecule whose SMILES is NC(=O)C1OCCO1 and a reference molecule whose SMILES is NC(=O)C1OCCCO1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.05. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fin... | 4.8735 | NC(=O)C1OCCO1 | [NH2:0][C:1](=[O:2])[CH:3]1[O:4][CH2:5][CH2:6][O:7]1 | NC(=O)C1OCCCO1 | [NH2:0][C:1](=[O:2])[CH:3]1[O:4][CH2:5][CH2:6][CH2:7][O:8]1 | [[['1,3-dioxolane', 1, [[5, 6, 7, 3, 4]]]], []] | [[['Acetal', 1, [[4, 5, 3, 8, 7]]]], [['C1 alkane', 1, [[6]]]]] | [['1,3-dioxolane', [[5, 6, 7, 3, 4]]]] | {'Acetal ([CH:3]([O:4][CH2:5])[O:8][CH2:7])': [[5, 6, 'C1 alkane ([CH2:6])'], [3, 1, 'target molecule'], [7, 6, 'C1 alkane ([CH2:6])']]} | 4.9239 | 0.0504 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | NC(=O)C1OCCCO1 | NC(=O)C1OCCCO1 | NC(=O)C1OCCO1 | NC(=O)C1OCCO1 | ["NC(=O)C1OCCO1","NC(=O)C1OCCCO1"] | valid | 0 | fgbench | fgbench/train.parquet | 50,593 | 1 |
For a target molecule whose SMILES is NC1[NH2+][C@H]2CC[C@H]2O1 and a reference molecule whose SMILES is NC1[NH2+][C@H]2CCC[C@H]2O1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.0. What is the value change of Dipole moment (unit: D) for the target molecule compared to the refer... | 3.3777 | NC1[NH2+][C@H]2CC[C@H]2O1 | [NH2:0][CH:1]1[NH2+:2][C@H:3]2[CH2:4][CH2:5][C@H:6]2[O:7]1 | NC1[NH2+][C@H]2CCC[C@H]2O1 | [NH2:0][CH:1]1[NH2+:2][C@H:3]2[CH2:4][CH2:5][CH2:6][C@H:7]2[O:8]1 | [[], []] | [[], [['C1 alkane', 1, [[4]]]]] | [] | {'C1 alkane ([CH2:4])': [[4, 3, 'target molecule'], [4, 4, 'target molecule']]} | 3.3779 | 0.0002 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | NC1[NH2+][C@H]2CCC[C@H]2O1 | NC1[NH2+][C@H]2CCC[C@H]2O1 | NC1[NH2+][C@H]2CC[C@H]2O1 | NC1[NH2+][C@H]2CC[C@H]2O1 | ["NC1[NH2+][C@H]2CC[C@H]2O1","NC1[NH2+][C@H]2CCC[C@H]2O1"] | valid | 0 | fgbench | fgbench/train.parquet | 50,836 | 1 |
For a target molecule whose SMILES is OC1([C@H]2CCO2)CC1 and a reference molecule whose SMILES is OC1([C@H]2CCO2)CCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.28. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule... | 1.201 | OC1([C@H]2CCO2)CC1 | [OH:0][C:1]1([C@H:2]2[CH2:3][CH2:4][O:5]2)[CH2:6][CH2:7]1 | OC1([C@H]2CCO2)CCC1 | [OH:0][C:1]1([C@H:2]2[CH2:3][CH2:4][O:5]2)[CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 1, 'target molecule'], [6, 7, 'target molecule']]} | 1.4809999999999999 | 0.28 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OC1([C@H]2CCO2)CCC1 | OC1([C@H]2CCO2)CCC1 | OC1([C@H]2CCO2)CC1 | OC1([C@H]2CCO2)CC1 | ["OC1([C@H]2CCO2)CC1","OC1([C@H]2CCO2)CCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 50,879 | 1 |
For a target molecule whose SMILES is C[C@@]1(C#N)[C@H]2CC[N@H+]21 and a reference molecule whose SMILES is C[C@@]1(C#N)[C@H]2CCC[N@H+]21, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.617. What is the value change of Dipole moment (unit: D) for the target molecule compared to t... | 1.4754 | C[C@@]1(C#N)[C@H]2CC[N@H+]21 | [CH3:0][C@@:1]1([C:2]#[N:3])[C@H:4]2[CH2:5][CH2:6][N@@H+:7]12 | C[C@@]1(C#N)[C@H]2CCC[N@H+]21 | [CH3:0][C@@:1]1([C:2]#[N:3])[C@H:4]2[CH2:5][CH2:6][CH2:7][N@@H+:8]12 | [[['pyrrolidine', 1, [[4, 5, 6, 7, 1]]]], []] | [[['piperidine', 1, [[5, 4, 1, 8, 7, 6]]]], []] | [['pyrrolidine', [[4, 5, 6, 7, 1]]]] | {'piperidine ([C:1]1[C@H:4]2[CH2:5][CH2:6][CH2:7][N@@H+:8]12)': [[1, 0, 'target molecule'], [1, 2, 'target molecule']]} | 4.0922 | 2.6168 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@]1(C#N)[C@H]2CCC[N@H+]21 | C[C@@]1(C#N)[C@H]2CCC[N@H+]21 | C[C@@]1(C#N)[C@H]2CC[N@H+]21 | C[C@@]1(C#N)[C@H]2CC[N@H+]21 | ["C[C@@]1(C#N)[C@H]2CC[N@H+]21","C[C@@]1(C#N)[C@H]2CCC[N@H+]21"] | valid | 0 | fgbench | fgbench/train.parquet | 50,884 | 1 |
For a target molecule whose SMILES is O=CCCOCCO and a reference molecule whose SMILES is O=CCCCOCCO, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.648. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your final answ... | 1.0839 | O=CCCOCCO | [O:0]=[CH:1][CH2:2][CH2:3][O:4][CH2:5][CH2:6][OH:7] | O=CCCCOCCO | [O:0]=[CH:1][CH2:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][OH:8] | [[], []] | [[], [['C1 alkane', 1, [[4]]]]] | [] | {'C1 alkane ([CH2:4])': [[4, 3, 'target molecule'], [4, 4, 'target molecule']]} | 2.7316000000000003 | 1.6477 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O=CCCCOCCO | O=CCCCOCCO | O=CCCOCCO | O=CCCOCCO | ["O=CCCOCCO","O=CCCCOCCO"] | valid | 0 | fgbench | fgbench/train.parquet | 51,022 | 1 |
For a target molecule whose SMILES is COCCCCCO and a reference molecule whose SMILES is COCCCCCCO, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.698. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your final answer... | -1.1758 | COCCCCCO | [CH3:0][O:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | COCCCCCCO | [CH3:0][O:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][OH:8] | [[], []] | [[], [['C1 alkane', 1, [[3]]]]] | [] | {'C1 alkane ([CH2:3])': [[3, 2, 'target molecule'], [3, 3, 'target molecule']]} | 2.5221999999999998 | 3.698 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | COCCCCCCO | COCCCCCCO | COCCCCCO | COCCCCCO | ["COCCCCCO","COCCCCCCO"] | valid | 0 | fgbench | fgbench/train.parquet | 51,041 | 1 |
For a target molecule whose SMILES is C#C[C@@H]1CCN1C=O and a reference molecule whose SMILES is C#C[C@@H]1CCCN1C=O, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.281. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule?... | 1.6621000000000001 | C#C[C@@H]1CCN1C=O | [CH:0]#[C:1][C@@H:2]1[CH2:3][CH2:4][N:5]1[CH:6]=[O:7] | C#C[C@@H]1CCCN1C=O | [CH:0]#[C:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][N:6]1[CH:7]=[O:8] | [[['azetidine', 1, [[3, 2, 5, 4]]]], []] | [[['pyrrolidine', 1, [[3, 4, 5, 6, 2]]]], []] | [['azetidine', [[3, 2, 5, 4]]]] | {'pyrrolidine ([CH:2]1[CH2:3][CH2:4][CH2:5][N:6]1)': [[6, 6, 'target molecule'], [2, 1, 'target molecule']]} | 1.9429 | 0.2808 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#C[C@@H]1CCCN1C=O | C#C[C@@H]1CCCN1C=O | C#C[C@@H]1CCN1C=O | C#C[C@@H]1CCN1C=O | ["C#C[C@@H]1CCN1C=O","C#C[C@@H]1CCCN1C=O"] | valid | 0 | fgbench | fgbench/train.parquet | 51,048 | 1 |
For a target molecule whose SMILES is N#C[C@H](CN)[NH+]1CC1 and a reference molecule whose SMILES is N#C[C@H](CN)[NH+]1CCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.535. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference m... | 1.0381 | N#C[C@H](CN)[NH+]1CC1 | [N:0]#[C:1][C@H:2]([CH2:3][NH2:4])[NH+:5]1[CH2:6][CH2:7]1 | N#C[C@H](CN)[NH+]1CCC1 | [N:0]#[C:1][C@H:2]([CH2:3][NH2:4])[NH+:5]1[CH2:6][CH2:7][CH2:8]1 | [[['aziridine', 1, [[6, 7, 5]]]], []] | [[['azetidine', 1, [[7, 6, 5, 8]]]], []] | [['aziridine', [[6, 7, 5]]]] | {'azetidine ([NH+:5]1[CH2:6][CH2:7][CH2:8]1)': [[5, 2, 'target molecule']]} | 1.5732 | 0.5351 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | N#C[C@H](CN)[NH+]1CCC1 | N#C[C@H](CN)[NH+]1CCC1 | N#C[C@H](CN)[NH+]1CC1 | N#C[C@H](CN)[NH+]1CC1 | ["N#C[C@H](CN)[NH+]1CC1","N#C[C@H](CN)[NH+]1CCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 51,190 | 1 |
For a target molecule whose SMILES is CC#C[C@H]1C[C@H]1C#N and a reference molecule whose SMILES is CC#C[C@@H]1C[C@@H]1C#CC, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.258. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference m... | 0.4189 | CC#C[C@H]1C[C@H]1C#N | [CH3:0][C:1]#[C:2][C@H:3]1[CH2:4][C@H:5]1[C:6]#[N:7] | CC#C[C@@H]1C[C@@H]1C#CC | [CH3:0][C:1]#[C:2][C@@H:3]1[CH2:4][C@@H:5]1[C:6]#[C:7][CH3:8] | [[['Nitrile', 1, [[7, 6]]]], []] | [[['Alkyne', 1, [[1, 2]]]], [['C1 alkane', 1, [[0]]]]] | [['Nitrile', [[7, 6]]]] | {'Alkyne ([C:1]#[C:2])': [[1, 0, 'C1 alkane ([CH3:0])'], [2, 4, 'target molecule']]} | 1.6767 | 1.2578 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC#C[C@@H]1C[C@@H]1C#CC | CC#C[C@@H]1C[C@@H]1C#CC | CC#C[C@H]1C[C@H]1C#N | CC#C[C@H]1C[C@H]1C#N | ["CC#C[C@H]1C[C@H]1C#N","CC#C[C@@H]1C[C@@H]1C#CC"] | valid | 0 | fgbench | fgbench/train.parquet | 51,322 | 1 |
For a target molecule whose SMILES is O=C1CCC=C1CO and a reference molecule whose SMILES is O=C1CCCC=C1CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.821. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fina... | 2.4744 | O=C1CCC=C1CO | [O:0]=[C:1]1[CH2:2][CH2:3][CH:4]=[C:5]1[CH2:6][OH:7] | O=C1CCCC=C1CO | [O:0]=[C:1]1[CH2:2][CH2:3][CH2:4][CH:5]=[C:6]1[CH2:7][OH:8] | [[], []] | [[], [['C1 alkane', 1, [[2]]]]] | [] | {'C1 alkane ([CH2:2])': [[2, 1, 'target molecule'], [2, 2, 'target molecule']]} | 4.2957 | 1.8213 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O=C1CCCC=C1CO | O=C1CCCC=C1CO | O=C1CCC=C1CO | O=C1CCC=C1CO | ["O=C1CCC=C1CO","O=C1CCCC=C1CO"] | valid | 0 | fgbench | fgbench/train.parquet | 51,472 | 1 |
For a target molecule whose SMILES is CO[C@H]1CC=C[C@H]1O and a reference molecule whose SMILES is CO[C@H]1CCC=C[C@H]1O, the reference molecule has the value for the property of Dipole moment (unit: D) as 5.057. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molec... | -2.8058 | CO[C@H]1CC=C[C@H]1O | [CH3:0][O:1][C@H:2]1[CH2:3][CH:4]=[CH:5][C@H:6]1[OH:7] | CO[C@H]1CCC=C[C@H]1O | [CH3:0][O:1][C@H:2]1[CH2:3][CH2:4][CH:5]=[CH:6][C@H:7]1[OH:8] | [[], []] | [[], [['C1 alkane', 1, [[3]]]]] | [] | {'C1 alkane ([CH2:3])': [[3, 2, 'target molecule'], [3, 3, 'target molecule']]} | 2.2516 | 5.0574 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CO[C@H]1CCC=C[C@H]1O | CO[C@H]1CCC=C[C@H]1O | CO[C@H]1CC=C[C@H]1O | CO[C@H]1CC=C[C@H]1O | ["CO[C@H]1CC=C[C@H]1O","CO[C@H]1CCC=C[C@H]1O"] | valid | 0 | fgbench | fgbench/train.parquet | 51,489 | 1 |
For a target molecule whose SMILES is O=C1NCC[C@@H]1CO and a reference molecule whose SMILES is O=C1NCC[C@@H]1CCO, the reference molecule has the value for the property of Dipole moment (unit: D) as 5.183. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Y... | -1.4579 | O=C1NCC[C@@H]1CO | [O:0]=[C:1]1[NH:2][CH2:3][CH2:4][C@@H:5]1[CH2:6][OH:7] | O=C1NCC[C@@H]1CCO | [O:0]=[C:1]1[NH:2][CH2:3][CH2:4][C@@H:5]1[CH2:6][CH2:7][OH:8] | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 6, 'target molecule']]} | 3.725 | 5.1829 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O=C1NCC[C@@H]1CCO | O=C1NCC[C@@H]1CCO | O=C1NCC[C@@H]1CO | O=C1NCC[C@@H]1CO | ["O=C1NCC[C@@H]1CO","O=C1NCC[C@@H]1CCO"] | valid | 0 | fgbench | fgbench/train.parquet | 51,510 | 1 |
For a target molecule whose SMILES is C[N@@H+](CC#N)C1CC1 and a reference molecule whose SMILES is C[N@@H+](CC#N)C1CCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.006. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molec... | -0.4118 | C[N@@H+](CC#N)C1CC1 | [CH3:0][N@@H+:1]([CH2:2][C:3]#[N:4])[CH:5]1[CH2:6][CH2:7]1 | C[N@@H+](CC#N)C1CCC1 | [CH3:0][N@@H+:1]([CH2:2][C:3]#[N:4])[CH:5]1[CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 7, 'target molecule']]} | 1.5944 | 2.0062 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[N@@H+](CC#N)C1CCC1 | C[N@@H+](CC#N)C1CCC1 | C[N@@H+](CC#N)C1CC1 | C[N@@H+](CC#N)C1CC1 | ["C[N@@H+](CC#N)C1CC1","C[N@@H+](CC#N)C1CCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 51,559 | 1 |
For a target molecule whose SMILES is O=C(CCO)C1CC1 and a reference molecule whose SMILES is O=C(CCO)C1CCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.726. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fi... | 1.0279 | O=C(CCO)C1CC1 | [O:0]=[C:1]([CH2:2][CH2:3][OH:4])[CH:5]1[CH2:6][CH2:7]1 | O=C(CCO)C1CCC1 | [O:0]=[C:1]([CH2:2][CH2:3][OH:4])[CH:5]1[CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 7, 'target molecule']]} | 1.7535 | 0.7256 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O=C(CCO)C1CCC1 | O=C(CCO)C1CCC1 | O=C(CCO)C1CC1 | O=C(CCO)C1CC1 | ["O=C(CCO)C1CC1","O=C(CCO)C1CCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 51,583 | 1 |
For a target molecule whose SMILES is CC[C@H]1CCC12CC2 and a reference molecule whose SMILES is CC[C@H]1CCCC12CC2, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.009. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Y... | 0.8316 | CC[C@H]1CCC12CC2 | [CH3:0][CH2:1][C@H:2]1[CH2:3][CH2:4][C:5]12[CH2:6][CH2:7]2 | CC[C@H]1CCCC12CC2 | [CH3:0][CH2:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C:6]12[CH2:7][CH2:8]2 | [[], []] | [[], [['C1 alkane', 1, [[5]]]]] | [] | {'C1 alkane ([CH2:5])': [[5, 4, 'target molecule'], [5, 5, 'target molecule']]} | 1.8403 | 1.0087 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@H]1CCCC12CC2 | CC[C@H]1CCCC12CC2 | CC[C@H]1CCC12CC2 | CC[C@H]1CCC12CC2 | ["CC[C@H]1CCC12CC2","CC[C@H]1CCCC12CC2"] | valid | 0 | fgbench | fgbench/train.parquet | 51,637 | 1 |
For a target molecule whose SMILES is C1=NCCC2(CC2)O1 and a reference molecule whose SMILES is C1=NCCC2(CCC2)O1, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.196. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? You... | -1.8805 | C1=NCCC2(CC2)O1 | [CH:0]1=[N:1][CH2:2][CH2:3][C:4]2([CH2:5][CH2:6]2)[O:7]1 | C1=NCCC2(CCC2)O1 | [CH:0]1=[N:1][CH2:2][CH2:3][C:4]2([CH2:5][CH2:6][CH2:7]2)[O:8]1 | [[], []] | [[], [['C1 alkane', 1, [[7]]]]] | [] | {'C1 alkane ([CH2:7])': [[7, 5, 'target molecule'], [7, 4, 'target molecule']]} | 0.31570000000000004 | 2.1962 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C1=NCCC2(CCC2)O1 | C1=NCCC2(CCC2)O1 | C1=NCCC2(CC2)O1 | C1=NCCC2(CC2)O1 | ["C1=NCCC2(CC2)O1","C1=NCCC2(CCC2)O1"] | valid | 0 | fgbench | fgbench/train.parquet | 51,659 | 1 |
For a target molecule whose SMILES is O=C1CNC[C@@]12CO2 and a reference molecule whose SMILES is O=C1CNC[C@@]12CCO2, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.282. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule?... | 3.422 | O=C1CNC[C@@]12CO2 | [O:0]=[C:1]1[CH2:2][NH:3][CH2:4][C@@:5]12[CH2:6][O:7]2 | O=C1CNC[C@@]12CCO2 | [O:0]=[C:1]1[CH2:2][NH:3][CH2:4][C@@:5]12[CH2:6][CH2:7][O:8]2 | [[['oxirane', 1, [[5, 6, 7]]]], []] | [[['oxetane', 1, [[6, 5, 8, 7]]]], []] | [['oxirane', [[5, 6, 7]]]] | {'oxetane ([C:5]1[CH2:6][CH2:7][O:8]1)': [[5, 4, 'target molecule'], [5, 1, 'target molecule']]} | 4.7042 | 1.2822 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O=C1CNC[C@@]12CCO2 | O=C1CNC[C@@]12CCO2 | O=C1CNC[C@@]12CO2 | O=C1CNC[C@@]12CO2 | ["O=C1CNC[C@@]12CO2","O=C1CNC[C@@]12CCO2"] | valid | 0 | fgbench | fgbench/train.parquet | 51,750 | 1 |
For a target molecule whose SMILES is C[C@H]1OCCC12CC2 and a reference molecule whose SMILES is C[C@H]1OCCC12COC2, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.98. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Yo... | -2.3189 | C[C@H]1OCCC12CC2 | [CH3:0][C@H:1]1[O:2][CH2:3][CH2:4][C:5]12[CH2:6][CH2:7]2 | C[C@H]1OCCC12COC2 | [CH3:0][C@H:1]1[O:2][CH2:3][CH2:4][C:5]12[CH2:6][O:7][CH2:8]2 | [[], [['C1 alkane', 1, [[4]]], ['C2 alkane', 1, [[6, 7]]]]] | [[['oxetane', 1, [[5, 6, 7, 8]]]], []] | [['C1 alkane', [[4]]], ['C2 alkane', [[6, 7]]]] | {'oxetane ([C:5]1[CH2:6][O:7][CH2:8]1)': [[5, 5, 'target molecule'], [5, 1, 'target molecule']]} | 0.661 | 2.9798999999999998 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@H]1OCCC12COC2 | C[C@H]1OCCC12COC2 | C[C@H]1OCCC12CC2 | C[C@H]1OCCC12CC2 | ["C[C@H]1OCCC12CC2","C[C@H]1OCCC12COC2"] | valid | 0 | fgbench | fgbench/train.parquet | 51,777 | 1 |
For a target molecule whose SMILES is C[C@@H]1[C@H](O)[C@H]2[C@@H](C)[C@@H]12 and a reference molecule whose SMILES is C[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)[C@H]12, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.499. What is the value change of Dipole moment (unit: D) for the target ... | -0.8822000000000001 | C[C@@H]1[C@H](O)[C@H]2[C@@H](C)[C@@H]12 | [CH3:0][C@@H:1]1[C@H:2]([OH:3])[C@H:4]2[C@@H:5]([CH3:6])[C@@H:7]12 | C[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)[C@H]12 | [CH3:0][C@@H:1]1[C@@H:2]2[C@@H:3]([OH:4])[C@@H:5]([OH:6])[C@H:7]12 | [[['Hydroxy', 1, [[3]]]], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[['1,2-Diol', 1, [[4, 3, 5, 6]]]], []] | [['Hydroxy', [[3]]], ['C3 alkane', [[0, 1, 2]]]] | {'1,2-Diol ([CH:3]([OH:4])[CH:5][OH:6])': [[3, 4, 'target molecule'], [5, 7, 'target molecule']]} | 2.6168 | 3.499 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)[C@H]12 | C[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)[C@H]12 | C[C@@H]1[C@H](O)[C@H]2[C@@H](C)[C@@H]12 | C[C@@H]1[C@H](O)[C@H]2[C@@H](C)[C@@H]12 | ["C[C@@H]1[C@H](O)[C@H]2[C@@H](C)[C@@H]12","C[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)[C@H]12"] | valid | 0 | fgbench | fgbench/train.parquet | 51,858 | 1 |
For a target molecule whose SMILES is CCC1=C[C@H]2O[C@H]2C1 and a reference molecule whose SMILES is CCCC1=C[C@H]2O[C@H]2C1, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.63. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference mo... | -1.5401 | CCC1=C[C@H]2O[C@H]2C1 | [CH3:0][CH2:1][C:2]1=[CH:3][C@H:4]2[O:5][C@H:6]2[CH2:7]1 | CCCC1=C[C@H]2O[C@H]2C1 | [CH3:0][CH2:1][CH2:2][C:3]1=[CH:4][C@H:5]2[O:6][C@H:7]2[CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | 1.0896 | 2.6297 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CCCC1=C[C@H]2O[C@H]2C1 | CCCC1=C[C@H]2O[C@H]2C1 | CCC1=C[C@H]2O[C@H]2C1 | CCC1=C[C@H]2O[C@H]2C1 | ["CCC1=C[C@H]2O[C@H]2C1","CCCC1=C[C@H]2O[C@H]2C1"] | valid | 0 | fgbench | fgbench/train.parquet | 51,864 | 1 |
For a target molecule whose SMILES is C[C@H]1C[C@H]1C1CCC1 and a reference molecule whose SMILES is C[C@H]1C[C@H]1C1CCCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.825. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference mol... | 3.0598 | C[C@H]1C[C@H]1C1CCC1 | [CH3:0][C@H:1]1[CH2:2][C@H:3]1[CH:4]1[CH2:5][CH2:6][CH2:7]1 | C[C@H]1C[C@H]1C1CCCC1 | [CH3:0][C@H:1]1[CH2:2][C@H:3]1[CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[8]]]]] | [] | {'C1 alkane ([CH2:8])': [[8, 5, 'target molecule'], [8, 4, 'target molecule']]} | 6.8847000000000005 | 3.8249 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@H]1C[C@H]1C1CCCC1 | C[C@H]1C[C@H]1C1CCCC1 | C[C@H]1C[C@H]1C1CCC1 | C[C@H]1C[C@H]1C1CCC1 | ["C[C@H]1C[C@H]1C1CCC1","C[C@H]1C[C@H]1C1CCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,082 | 1 |
For a target molecule whose SMILES is C1OCC12[C@H]1C[C@@H]2C1 and a reference molecule whose SMILES is C1C[C@H]2C[C@@H]1C21COC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.248. What is the value change of Dipole moment (unit: D) for the target molecule compared to the referen... | 3.6985 | C1OCC12[C@H]1C[C@@H]2C1 | [CH2:0]1[O:1][CH2:2][C:3]12[C@H:4]1[CH2:5][C@@H:6]2[CH2:7]1 | C1C[C@H]2C[C@@H]1C21COC1 | [CH2:0]1[CH2:1][C@H:2]2[CH2:3][C@@H:4]1[C:5]21[CH2:6][O:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH2:0])': [[0, 5, 'target molecule'], [0, 6, 'target molecule']]} | 3.9461 | 0.24760000000000001 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C1C[C@H]2C[C@@H]1C21COC1 | C1C[C@H]2C[C@@H]1C21COC1 | C1OCC12[C@H]1C[C@@H]2C1 | C1OCC12[C@H]1C[C@@H]2C1 | ["C1OCC12[C@H]1C[C@@H]2C1","C1C[C@H]2C[C@@H]1C21COC1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,102 | 1 |
For a target molecule whose SMILES is C1C[C@]2(O1)[C@@H]1CC[C@@H]12 and a reference molecule whose SMILES is C1C[C@@H]2[C@H](C1)[C@]21CCO1, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.165. What is the value change of Dipole moment (unit: D) for the target molecule compared to ... | 1.3816 | C1C[C@]2(O1)[C@@H]1CC[C@@H]12 | [CH2:0]1[CH2:1][C@:2]2([O:3]1)[C@@H:4]1[CH2:5][CH2:6][C@H:7]21 | C1C[C@@H]2[C@H](C1)[C@]21CCO1 | [CH2:0]1[CH2:1][C@@H:2]2[C@H:3]([CH2:4]1)[C@:5]21[CH2:6][CH2:7][O:8]1 | [[], []] | [[], [['C1 alkane', 1, [[1]]]]] | [] | {'C1 alkane ([CH2:1])': [[1, 5, 'target molecule'], [1, 4, 'target molecule']]} | 1.5467 | 0.1651 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C1C[C@@H]2[C@H](C1)[C@]21CCO1 | C1C[C@@H]2[C@H](C1)[C@]21CCO1 | C1C[C@]2(O1)[C@@H]1CC[C@@H]12 | C1C[C@]2(O1)[C@@H]1CC[C@@H]12 | ["C1C[C@]2(O1)[C@@H]1CC[C@@H]12","C1C[C@@H]2[C@H](C1)[C@]21CCO1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,106 | 1 |
For a target molecule whose SMILES is O[C@H]1C[C@]12[C@H]1C[C@@H]2C1 and a reference molecule whose SMILES is O[C@H]1C[C@@]12[C@@H]1CC[C@H]2C1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.282. What is the value change of Dipole moment (unit: D) for the target molecule compared... | -0.7056 | O[C@H]1C[C@]12[C@H]1C[C@@H]2C1 | [OH:0][C@H:1]1[CH2:2][C@:3]12[C@H:4]1[CH2:5][C@@H:6]2[CH2:7]1 | O[C@H]1C[C@@]12[C@@H]1CC[C@H]2C1 | [OH:0][C@H:1]1[CH2:2][C@@:3]12[C@@H:4]1[CH2:5][CH2:6][C@H:7]2[CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 4, 'target molecule']]} | 2.5766999999999998 | 3.2823 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O[C@H]1C[C@@]12[C@@H]1CC[C@H]2C1 | O[C@H]1C[C@@]12[C@@H]1CC[C@H]2C1 | O[C@H]1C[C@]12[C@H]1C[C@@H]2C1 | O[C@H]1C[C@]12[C@H]1C[C@@H]2C1 | ["O[C@H]1C[C@]12[C@H]1C[C@@H]2C1","O[C@H]1C[C@@]12[C@@H]1CC[C@H]2C1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,111 | 1 |
For a target molecule whose SMILES is O[C@H]1[C@@H]2C=C[C@H]1CC2 and a reference molecule whose SMILES is O[C@H]1[C@@H]2C=C[C@H]1CCC2, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.106. What is the value change of Dipole moment (unit: D) for the target molecule compared to the r... | 0.9602 | O[C@H]1[C@@H]2C=C[C@H]1CC2 | [OH:0][C@H:1]1[C@@H:2]2[CH:3]=[CH:4][C@H:5]1[CH2:6][CH2:7]2 | O[C@H]1[C@@H]2C=C[C@H]1CCC2 | [OH:0][C@H:1]1[C@@H:2]2[CH:3]=[CH:4][C@H:5]1[CH2:6][CH2:7][CH2:8]2 | [[], []] | [[], [['C1 alkane', 1, [[8]]]]] | [] | {'C1 alkane ([CH2:8])': [[8, 7, 'target molecule'], [8, 2, 'target molecule']]} | 4.0657 | 3.1055 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O[C@H]1[C@@H]2C=C[C@H]1CCC2 | O[C@H]1[C@@H]2C=C[C@H]1CCC2 | O[C@H]1[C@@H]2C=C[C@H]1CC2 | O[C@H]1[C@@H]2C=C[C@H]1CC2 | ["O[C@H]1[C@@H]2C=C[C@H]1CC2","O[C@H]1[C@@H]2C=C[C@H]1CCC2"] | valid | 0 | fgbench | fgbench/train.parquet | 52,119 | 1 |
For a target molecule whose SMILES is C1=C2CC[C@@H]2CCC1 and a reference molecule whose SMILES is C1=C2CC[C@@H]2CCCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.973. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecul... | -0.7963 | C1=C2CC[C@@H]2CCC1 | [CH:0]1=[C:1]2[CH2:2][CH2:3][C@@H:4]2[CH2:5][CH2:6][CH2:7]1 | C1=C2CC[C@@H]2CCCC1 | [CH:0]1=[C:1]2[CH2:2][CH2:3][C@@H:4]2[CH2:5][CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[5]]]]] | [] | {'C1 alkane ([CH2:5])': [[5, 4, 'target molecule'], [5, 5, 'target molecule']]} | 3.1768 | 3.9731 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C1=C2CC[C@@H]2CCCC1 | C1=C2CC[C@@H]2CCCC1 | C1=C2CC[C@@H]2CCC1 | C1=C2CC[C@@H]2CCC1 | ["C1=C2CC[C@@H]2CCC1","C1=C2CC[C@@H]2CCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,158 | 1 |
For a target molecule whose SMILES is OC1[C@H]2C[C@@H]3[C@H]2C[C@H]13 and a reference molecule whose SMILES is O[C@@H]1[C@H]2CC[C@@H]3[C@H]2C[C@H]13, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.045. What is the value change of Dipole moment (unit: D) for the target molecule co... | -3.2267 | OC1[C@H]2C[C@@H]3[C@H]2C[C@H]13 | [OH:0][CH:1]1[C@H:2]2[CH2:3][C@@H:4]3[C@H:5]2[CH2:6][C@H:7]13 | O[C@@H]1[C@H]2CC[C@@H]3[C@H]2C[C@H]13 | [OH:0][C@@H:1]1[C@H:2]2[CH2:3][CH2:4][C@@H:5]3[C@H:6]2[CH2:7][C@H:8]13 | [[], []] | [[], [['C1 alkane', 1, [[3]]]]] | [] | {'C1 alkane ([CH2:3])': [[3, 2, 'target molecule'], [3, 3, 'target molecule']]} | 0.8187000000000001 | 4.0454 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O[C@@H]1[C@H]2CC[C@@H]3[C@H]2C[C@H]13 | O[C@@H]1[C@H]2CC[C@@H]3[C@H]2C[C@H]13 | OC1[C@H]2C[C@@H]3[C@H]2C[C@H]13 | OC1[C@H]2C[C@@H]3[C@H]2C[C@H]13 | ["OC1[C@H]2C[C@@H]3[C@H]2C[C@H]13","O[C@@H]1[C@H]2CC[C@@H]3[C@H]2C[C@H]13"] | valid | 0 | fgbench | fgbench/train.parquet | 52,331 | 1 |
For a target molecule whose SMILES is C#C[C@@H]1[C@@H]2CC[C@H]1O2 and a reference molecule whose SMILES is C#C[C@@H]1[C@@H]2CCC[C@H]1O2, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.4. What is the value change of Dipole moment (unit: D) for the target molecule compared to the r... | -0.6709 | C#C[C@@H]1[C@@H]2CC[C@H]1O2 | [CH:0]#[C:1][C@@H:2]1[C@@H:3]2[CH2:4][CH2:5][C@H:6]1[O:7]2 | C#C[C@@H]1[C@@H]2CCC[C@H]1O2 | [CH:0]#[C:1][C@@H:2]1[C@@H:3]2[CH2:4][CH2:5][CH2:6][C@H:7]1[O:8]2 | [[['tetrahydrofuran', 1, [[4, 5, 6, 7, 3]]]], []] | [[['tetrahydropyran', 1, [[5, 4, 3, 8, 7, 6]]]], []] | [['tetrahydrofuran', [[4, 5, 6, 7, 3]]]] | {'tetrahydropyran ([CH:3]1[CH2:4][CH2:5][CH2:6][CH:7][O:8]1)': [[3, 2, 'target molecule'], [7, 2, 'target molecule']]} | 2.729 | 3.3999 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#C[C@@H]1[C@@H]2CCC[C@H]1O2 | C#C[C@@H]1[C@@H]2CCC[C@H]1O2 | C#C[C@@H]1[C@@H]2CC[C@H]1O2 | C#C[C@@H]1[C@@H]2CC[C@H]1O2 | ["C#C[C@@H]1[C@@H]2CC[C@H]1O2","C#C[C@@H]1[C@@H]2CCC[C@H]1O2"] | valid | 0 | fgbench | fgbench/train.parquet | 52,457 | 1 |
For a target molecule whose SMILES is CC[C@@]12[C@H]3C[C@@H]1[C@@H]2C3 and a reference molecule whose SMILES is CC[C@@]12[C@H]3CC[C@@H]1[C@@H]2C3, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.092. What is the value change of Dipole moment (unit: D) for the target molecule compa... | -1.2182 | CC[C@@]12[C@H]3C[C@@H]1[C@@H]2C3 | [CH3:0][CH2:1][C@@:2]12[C@H:3]3[CH2:4][C@@H:5]1[C@@H:6]2[CH2:7]3 | CC[C@@]12[C@H]3CC[C@@H]1[C@@H]2C3 | [CH3:0][CH2:1][C@@:2]12[C@H:3]3[CH2:4][CH2:5][C@@H:6]1[C@@H:7]2[CH2:8]3 | [[], []] | [[], [['C1 alkane', 1, [[4]]]]] | [] | {'C1 alkane ([CH2:4])': [[4, 3, 'target molecule'], [4, 7, 'target molecule']]} | 0.8742000000000001 | 2.0924 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@@]12[C@H]3CC[C@@H]1[C@@H]2C3 | CC[C@@]12[C@H]3CC[C@@H]1[C@@H]2C3 | CC[C@@]12[C@H]3C[C@@H]1[C@@H]2C3 | CC[C@@]12[C@H]3C[C@@H]1[C@@H]2C3 | ["CC[C@@]12[C@H]3C[C@@H]1[C@@H]2C3","CC[C@@]12[C@H]3CC[C@@H]1[C@@H]2C3"] | valid | 0 | fgbench | fgbench/train.parquet | 52,486 | 1 |
For a target molecule whose SMILES is C[C@H]1[C@H]2C[C@@H]1[C@H]1C[C@H]12 and a reference molecule whose SMILES is C[C@H]1[C@H]2C[C@@H]1[C@H]1CC[C@H]12, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.21. What is the value change of Dipole moment (unit: D) for the target molecule ... | 0.8176 | C[C@H]1[C@H]2C[C@@H]1[C@H]1C[C@H]12 | [CH3:0][C@H:1]1[C@H:2]2[CH2:3][C@@H:4]1[C@H:5]1[CH2:6][C@@H:7]21 | C[C@H]1[C@H]2C[C@@H]1[C@H]1CC[C@H]12 | [CH3:0][C@H:1]1[C@H:2]2[CH2:3][C@@H:4]1[C@H:5]1[CH2:6][CH2:7][C@@H:8]21 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 6, 'target molecule']]} | 4.0273 | 3.2096999999999998 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@H]1[C@H]2C[C@@H]1[C@H]1CC[C@H]12 | C[C@H]1[C@H]2C[C@@H]1[C@H]1CC[C@H]12 | C[C@H]1[C@H]2C[C@@H]1[C@H]1C[C@H]12 | C[C@H]1[C@H]2C[C@@H]1[C@H]1C[C@H]12 | ["C[C@H]1[C@H]2C[C@@H]1[C@H]1C[C@H]12","C[C@H]1[C@H]2C[C@@H]1[C@H]1CC[C@H]12"] | valid | 0 | fgbench | fgbench/train.parquet | 52,505 | 1 |
For a target molecule whose SMILES is OC[C@H]1C[N@H+]1C1CC1 and a reference molecule whose SMILES is OC[C@H]1C[N@H+]1C1CCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.359. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference m... | 0.6876 | OC[C@H]1C[N@H+]1C1CC1 | [OH:0][CH2:1][C@H:2]1[CH2:3][N@H+:4]1[CH:5]1[CH2:6][CH2:7]1 | OC[C@H]1C[N@H+]1C1CCC1 | [OH:0][CH2:1][C@H:2]1[CH2:3][N@H+:4]1[CH:5]1[CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 6, 'target molecule']]} | 4.047 | 3.3594 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OC[C@H]1C[N@H+]1C1CCC1 | OC[C@H]1C[N@H+]1C1CCC1 | OC[C@H]1C[N@H+]1C1CC1 | OC[C@H]1C[N@H+]1C1CC1 | ["OC[C@H]1C[N@H+]1C1CC1","OC[C@H]1C[N@H+]1C1CCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,584 | 1 |
For a target molecule whose SMILES is C[C@@H](C1CC1)[C@H]1CO1 and a reference molecule whose SMILES is C[C@H](C1CCC1)[C@H]1CO1, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.063. What is the value change of Dipole moment (unit: D) for the target molecule compared to the referenc... | -2.7261 | C[C@@H](C1CC1)[C@H]1CO1 | [CH3:0][C@@H:1]([CH:2]1[CH2:3][CH2:4]1)[C@H:5]1[CH2:6][O:7]1 | C[C@H](C1CCC1)[C@H]1CO1 | [CH3:0][C@H:1]([CH:2]1[CH2:3][CH2:4][CH2:5]1)[C@H:6]1[CH2:7][O:8]1 | [[], []] | [[], [['C1 alkane', 1, [[3]]]]] | [] | {'C1 alkane ([CH2:3])': [[3, 2, 'target molecule'], [3, 4, 'target molecule']]} | 1.3371 | 4.0632 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@H](C1CCC1)[C@H]1CO1 | C[C@H](C1CCC1)[C@H]1CO1 | C[C@@H](C1CC1)[C@H]1CO1 | C[C@@H](C1CC1)[C@H]1CO1 | ["C[C@@H](C1CC1)[C@H]1CO1","C[C@H](C1CCC1)[C@H]1CO1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,659 | 1 |
For a target molecule whose SMILES is c1n[nH]nc1C1CC1 and a reference molecule whose SMILES is c1n[nH]nc1C1CCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.379. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? You... | -2.0429 | c1n[nH]nc1C1CC1 | [cH:0]1[n:1][nH:2][n:3][c:4]1[CH:5]1[CH2:6][CH2:7]1 | c1n[nH]nc1C1CCC1 | [cH:0]1[n:1][nH:2][n:3][c:4]1[CH:5]1[CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 6, 'target molecule']]} | 2.3359 | 4.3788 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | c1n[nH]nc1C1CCC1 | c1n[nH]nc1C1CCC1 | c1n[nH]nc1C1CC1 | c1n[nH]nc1C1CC1 | ["c1n[nH]nc1C1CC1","c1n[nH]nc1C1CCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,703 | 1 |
For a target molecule whose SMILES is c1onc2c1CCO2 and a reference molecule whose SMILES is c1onc2c1CCCO2, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.493. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fina... | 1.5777999999999999 | c1onc2c1CCO2 | [cH:0]1[o:1][n:2][c:3]2[c:4]1[CH2:5][CH2:6][O:7]2 | c1onc2c1CCCO2 | [cH:0]1[o:1][n:2][c:3]2[c:4]1[CH2:5][CH2:6][CH2:7][O:8]2 | [[], []] | [[], [['C1 alkane', 1, [[5]]]]] | [] | {'C1 alkane ([CH2:5])': [[5, 4, 'target molecule'], [5, 5, 'target molecule']]} | 4.071 | 2.4932 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | c1onc2c1CCCO2 | c1onc2c1CCCO2 | c1onc2c1CCO2 | c1onc2c1CCO2 | ["c1onc2c1CCO2","c1onc2c1CCCO2"] | valid | 0 | fgbench | fgbench/train.parquet | 52,743 | 1 |
For a target molecule whose SMILES is CC(C)c1ncon1 and a reference molecule whose SMILES is C[C@@H](O)c1ncon1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.273. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your ... | 1.9766 | CC(C)c1ncon1 | [CH3:0][CH:1]([CH3:2])[c:3]1[n:4][cH:5][o:6][n:7]1 | C[C@@H](O)c1ncon1 | [CH3:0][C@@H:1]([OH:2])[c:3]1[n:4][cH:5][o:6][n:7]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[2]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:2])': [[2, 1, 'target molecule']]} | 3.2492 | 1.2726 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@H](O)c1ncon1 | C[C@@H](O)c1ncon1 | CC(C)c1ncon1 | CC(C)c1ncon1 | ["CC(C)c1ncon1","C[C@@H](O)c1ncon1"] | valid | 0 | fgbench | fgbench/train.parquet | 52,784 | 1 |
For a target molecule whose SMILES is CCC(CC)/C(C)=N/O and a reference molecule whose SMILES is CC[C@@H](CO)/C(C)=N/O, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.854. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecul... | -0.7115 | CCC(CC)/C(C)=N/O | [CH3:0][CH2:1][CH:2]([CH2:3][CH3:4])/[C:5]([CH3:6])=[N:7]/[OH:8] | CC[C@@H](CO)/C(C)=N/O | [CH3:0][CH2:1][C@@H:2]([CH2:3][OH:4])/[C:5]([CH3:6])=[N:7]/[OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[4]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:4])': [[4, 1, 'target molecule']]} | 2.143 | 2.8545 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@@H](CO)/C(C)=N/O | CC[C@@H](CO)/C(C)=N/O | CCC(CC)/C(C)=N/O | CCC(CC)/C(C)=N/O | ["CCC(CC)/C(C)=N/O","CC[C@@H](CO)/C(C)=N/O"] | valid | 0 | fgbench | fgbench/train.parquet | 52,913 | 1 |
For a target molecule whose SMILES is CC(C)Cc1cnco1 and a reference molecule whose SMILES is C[C@@H](O)Cc1cnco1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.659. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? You... | 0.8241 | CC(C)Cc1cnco1 | [CH3:0][CH:1]([CH3:2])[CH2:3][c:4]1[cH:5][n:6][cH:7][o:8]1 | C[C@@H](O)Cc1cnco1 | [CH3:0][C@@H:1]([OH:2])[CH2:3][c:4]1[cH:5][n:6][cH:7][o:8]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[2]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:2])': [[2, 1, 'target molecule']]} | 4.4834 | 3.6593 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@H](O)Cc1cnco1 | C[C@@H](O)Cc1cnco1 | CC(C)Cc1cnco1 | CC(C)Cc1cnco1 | ["CC(C)Cc1cnco1","C[C@@H](O)Cc1cnco1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,023 | 1 |
For a target molecule whose SMILES is Cc1cccc(N)c1N and a reference molecule whose SMILES is Cc1cccc(C)c1N, the reference molecule has the value for the property of Dipole moment (unit: D) as 6.604. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fin... | -1.4258 | Cc1cccc(N)c1N | [CH3:0][c:1]1[cH:2][cH:3][cH:4][c:5]([NH2:6])[c:7]1[NH2:8] | Cc1cccc(C)c1N | [CH3:0][c:1]1[cH:2][cH:3][cH:4][c:5]([CH3:6])[c:7]1[NH2:8] | [[['Amine', 1, [[6]]]], []] | [[], [['C1 alkane', 1, [[0]]]]] | [['Amine', [[6]]]] | {'C1 alkane ([CH3:0])': [[0, 5, 'target molecule']]} | 5.1783 | 6.6041 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | Cc1cccc(C)c1N | Cc1cccc(C)c1N | Cc1cccc(N)c1N | Cc1cccc(N)c1N | ["Cc1cccc(N)c1N","Cc1cccc(C)c1N"] | valid | 0 | fgbench | fgbench/train.parquet | 53,066 | 1 |
For a target molecule whose SMILES is Nc1cccc(O)c1O and a reference molecule whose SMILES is Nc1cccc(N)c1O, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.237. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fin... | -0.7938000000000001 | Nc1cccc(O)c1O | [NH2:0][c:1]1[cH:2][cH:3][cH:4][c:5]([OH:6])[c:7]1[OH:8] | Nc1cccc(N)c1O | [NH2:0][c:1]1[cH:2][cH:3][cH:4][c:5]([NH2:6])[c:7]1[OH:8] | [[['Phenol', 1, [[6]]]], []] | [[['Amine', 1, [[0]]]], []] | [['Phenol', [[6]]]] | {'Amine ([NH2:0])': [[0, 5, 'target molecule']]} | 3.4428 | 4.2366 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | Nc1cccc(N)c1O | Nc1cccc(N)c1O | Nc1cccc(O)c1O | Nc1cccc(O)c1O | ["Nc1cccc(O)c1O","Nc1cccc(N)c1O"] | valid | 0 | fgbench | fgbench/train.parquet | 53,074 | 1 |
For a target molecule whose SMILES is CCc1nc(CO)c[nH]1 and a reference molecule whose SMILES is OCc1c[nH]c(CO)n1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.823. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Yo... | -3.7019 | CCc1nc(CO)c[nH]1 | [CH3:0][CH2:1][c:2]1[n:3][c:4]([CH2:5][OH:6])[cH:7][nH:8]1 | OCc1c[nH]c(CO)n1 | [OH:0][CH2:1][c:2]1[cH:3][nH:4][c:5]([CH2:6][OH:7])[n:8]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[7]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:7])': [[7, 1, 'target molecule']]} | 0.12090000000000001 | 3.8228 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OCc1c[nH]c(CO)n1 | OCc1c[nH]c(CO)n1 | CCc1nc(CO)c[nH]1 | CCc1nc(CO)c[nH]1 | ["CCc1nc(CO)c[nH]1","OCc1c[nH]c(CO)n1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,154 | 1 |
For a target molecule whose SMILES is NCc1nc(CO)co1 and a reference molecule whose SMILES is OCc1coc(CO)n1, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.278. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fin... | -0.2793 | NCc1nc(CO)co1 | [NH2:0][CH2:1][c:2]1[n:3][c:4]([CH2:5][OH:6])[cH:7][o:8]1 | OCc1coc(CO)n1 | [OH:0][CH2:1][c:2]1[cH:3][o:4][c:5]([CH2:6][OH:7])[n:8]1 | [[['Amine', 1, [[0]]]], []] | [[['Hydroxy', 1, [[7]]]], []] | [['Amine', [[0]]]] | {'Hydroxy ([OH:7])': [[7, 1, 'target molecule']]} | 3.9991000000000003 | 4.2784 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OCc1coc(CO)n1 | OCc1coc(CO)n1 | NCc1nc(CO)co1 | NCc1nc(CO)co1 | ["NCc1nc(CO)co1","OCc1coc(CO)n1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,158 | 1 |
For a target molecule whose SMILES is CCc1cnc(OC)[nH]1 and a reference molecule whose SMILES is COc1ncc(CO)[nH]1, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.688. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Yo... | 1.6277 | CCc1cnc(OC)[nH]1 | [CH3:0][CH2:1][c:2]1[cH:3][n:4][c:5]([O:6][CH3:7])[nH:8]1 | COc1ncc(CO)[nH]1 | [CH3:0][O:1][c:2]1[n:3][cH:4][c:5]([CH2:6][OH:7])[nH:8]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[7]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:7])': [[7, 1, 'target molecule']]} | 4.3155 | 2.6878 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | COc1ncc(CO)[nH]1 | COc1ncc(CO)[nH]1 | CCc1cnc(OC)[nH]1 | CCc1cnc(OC)[nH]1 | ["CCc1cnc(OC)[nH]1","COc1ncc(CO)[nH]1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,168 | 1 |
For a target molecule whose SMILES is C#CC(C#C)CC1CC1 and a reference molecule whose SMILES is C#C[C@H](C#N)CC1CC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.747. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? ... | -1.6518000000000002 | C#CC(C#C)CC1CC1 | [CH:0]#[C:1][CH:2]([C:3]#[CH:4])[CH2:5][CH:6]1[CH2:7][CH2:8]1 | C#C[C@H](C#N)CC1CC1 | [CH:0]#[C:1][C@H:2]([C:3]#[N:4])[CH2:5][CH:6]1[CH2:7][CH2:8]1 | [[['Alkyne', 1, [[0, 1]]]], []] | [[['Nitrile', 1, [[4, 3]]]], []] | [['Alkyne', [[0, 1]]]] | {'Nitrile ([C:3]#[N:4])': [[3, 2, 'target molecule']]} | 0.095 | 1.7468 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#C[C@H](C#N)CC1CC1 | C#C[C@H](C#N)CC1CC1 | C#CC(C#C)CC1CC1 | C#CC(C#C)CC1CC1 | ["C#CC(C#C)CC1CC1","C#C[C@H](C#N)CC1CC1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,224 | 1 |
For a target molecule whose SMILES is C#C[C@@H]1C=C[C@@H](C#C)C1 and a reference molecule whose SMILES is C#C[C@@H]1C=C[C@@H](C#N)C1, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.366. What is the value change of Dipole moment (unit: D) for the target molecule compared to the re... | 0.0264 | C#C[C@@H]1C=C[C@@H](C#C)C1 | [CH:0]#[C:1][C@@H:2]1[CH:3]=[CH:4][C@@H:5]([C:6]#[CH:7])[CH2:8]1 | C#C[C@@H]1C=C[C@@H](C#N)C1 | [CH:0]#[C:1][C@@H:2]1[CH:3]=[CH:4][C@@H:5]([C:6]#[N:7])[CH2:8]1 | [[['Alkyne', 1, [[0, 1]]]], []] | [[['Nitrile', 1, [[7, 6]]]], []] | [['Alkyne', [[0, 1]]]] | {'Nitrile ([C:6]#[N:7])': [[6, 2, 'target molecule']]} | 2.3925 | 2.3661 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#C[C@@H]1C=C[C@@H](C#N)C1 | C#C[C@@H]1C=C[C@@H](C#N)C1 | C#C[C@@H]1C=C[C@@H](C#C)C1 | C#C[C@@H]1C=C[C@@H](C#C)C1 | ["C#C[C@@H]1C=C[C@@H](C#C)C1","C#C[C@@H]1C=C[C@@H](C#N)C1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,325 | 1 |
For a target molecule whose SMILES is C#CCN[C@@H](C#C)C#N and a reference molecule whose SMILES is C#CCNC(C#N)C#N, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.011. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Y... | 0.6593 | C#CCN[C@@H](C#C)C#N | [CH:0]#[C:1][CH2:2][NH:3][C@@H:4]([C:5]#[CH:6])[C:7]#[N:8] | C#CCNC(C#N)C#N | [CH:0]#[C:1][CH2:2][NH:3][CH:4]([C:5]#[N:6])[C:7]#[N:8] | [[['Alkyne', 1, [[5, 6]]]], []] | [[['Nitrile', 1, [[6, 5]]]], []] | [['Alkyne', [[5, 6]]]] | {'Nitrile ([C:5]#[N:6])': [[5, 4, 'target molecule']]} | 1.67 | 1.0107 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#CCNC(C#N)C#N | C#CCNC(C#N)C#N | C#CCN[C@@H](C#C)C#N | C#CCN[C@@H](C#C)C#N | ["C#CCN[C@@H](C#C)C#N","C#CCNC(C#N)C#N"] | valid | 0 | fgbench | fgbench/train.parquet | 53,463 | 1 |
For a target molecule whose SMILES is C1O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2O1 and a reference molecule whose SMILES is C1O[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.242. What is the value change of Dipole moment (unit: D) for the target molecule ... | -1.1385 | C1O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2O1 | [CH2:0]1[O:1][C@@H:2]2[C@H:3]([O:4]1)[C@@H:5]1[CH2:6][C@H:7]2[O:8]1 | C1O[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1 | [CH2:0]1[O:1][C@@H:2]2[C@@H:3]3[O:4][C@@H:5]3[CH2:6][C@@H:7]2[O:8]1 | [[['oxetane', 1, [[6, 5, 8, 7]]], ['tetrahydrofuran', 1, [[2, 3, 5, 8, 7]]]], []] | [[['tetrahydropyran', 1, [[7, 6, 5, 4, 3, 2]]]], []] | [['oxetane', [[6, 5, 8, 7]]], ['tetrahydrofuran', [[2, 3, 5, 8, 7]]]] | {'tetrahydropyran ([CH:2]1[C@@H:3]2[O:4][C@@H:5]2[CH2:6][CH:7]1)': [[7, 4, 'target molecule'], [2, 1, 'target molecule']]} | 1.103 | 2.2415 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C1O[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1 | C1O[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1 | C1O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2O1 | C1O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2O1 | ["C1O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2O1","C1O[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,496 | 1 |
For a target molecule whose SMILES is C1=C\CCOC/C=C/C/1 and a reference molecule whose SMILES is C1=C/COCCOCC/1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.98. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your... | -1.6533 | C1=C\CCOC/C=C/C/1 | [CH:0]1=[CH:1]\[CH2:2][CH2:3][O:4][CH2:5]/[CH:6]=[CH:7]/[CH2:8]/1 | C1=C/COCCOCC/1 | [CH:0]1=[CH:1]/[CH2:2][O:3][CH2:4][CH2:5][O:6][CH2:7][CH2:8]/1 | [[['Alkene', 1, [[0, 1]]]], []] | [[['Ether', 1, [[6]]]], [['C1 alkane', 1, [[5]]]]] | [['Alkene', [[0, 1]]]] | {'Ether ([O:6])': [[6, 5, 'C1 alkane ([CH2:5])'], [6, 2, 'target molecule']], 'C1 alkane ([CH2:5])': [[5, 3, 'target molecule']]} | 2.3269 | 3.9802 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C1=C/COCCOCC/1 | C1=C/COCCOCC/1 | C1=C\CCOC/C=C/C/1 | C1=C\CCOC/C=C/C/1 | ["C1=C\\CCOC/C=C/C/1","C1=C/COCCOCC/1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,612 | 1 |
For a target molecule whose SMILES is C#CCC1=CCC(=O)N1 and a reference molecule whose SMILES is N#CCC1=CCC(=O)N1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.524. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Yo... | -0.6066 | C#CCC1=CCC(=O)N1 | [CH:0]#[C:1][CH2:2][C:3]1=[CH:4][CH2:5][C:6](=[O:7])[NH:8]1 | N#CCC1=CCC(=O)N1 | [N:0]#[C:1][CH2:2][C:3]1=[CH:4][CH2:5][C:6](=[O:7])[NH:8]1 | [[['Alkyne', 1, [[0, 1]]]], []] | [[['Nitrile', 1, [[0, 1]]]], []] | [['Alkyne', [[0, 1]]]] | {'Nitrile ([N:0]#[C:1])': [[1, 2, 'target molecule']]} | 2.9175 | 3.5241 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | N#CCC1=CCC(=O)N1 | N#CCC1=CCC(=O)N1 | C#CCC1=CCC(=O)N1 | C#CCC1=CCC(=O)N1 | ["C#CCC1=CCC(=O)N1","N#CCC1=CCC(=O)N1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,686 | 1 |
For a target molecule whose SMILES is NC(=O)[C@@]1([C@H]2CN2)CN1 and a reference molecule whose SMILES is NC(=O)[C@]12CN[C@H]1CN2, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.885. What is the value change of Dipole moment (unit: D) for the target molecule compared to the refer... | -1.4344000000000001 | NC(=O)[C@@]1([C@H]2CN2)CN1 | [NH2:0][C:1](=[O:2])[C@@:3]1([C@H:4]2[CH2:5][NH:6]2)[CH2:7][NH:8]1 | NC(=O)[C@]12CN[C@H]1CN2 | [NH2:0][C:1](=[O:2])[C@:3]12[CH2:4][NH:5][C@H:6]1[CH2:7][NH:8]2 | [[['aziridine', 2, [[3, 7, 8], [4, 5, 6]]]], []] | [[['piperazine', 1, [[3, 4, 5, 6, 7, 8]]]], []] | [['aziridine', [[3, 7, 8], [4, 5, 6]]]] | {'piperazine ([C:3]12[CH2:4][NH:5][C@H:6]1[CH2:7][NH:8]2)': [[3, 1, 'target molecule']]} | 0.45080000000000003 | 1.8852000000000002 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | NC(=O)[C@]12CN[C@H]1CN2 | NC(=O)[C@]12CN[C@H]1CN2 | NC(=O)[C@@]1([C@H]2CN2)CN1 | NC(=O)[C@@]1([C@H]2CN2)CN1 | ["NC(=O)[C@@]1([C@H]2CN2)CN1","NC(=O)[C@]12CN[C@H]1CN2"] | valid | 0 | fgbench | fgbench/train.parquet | 53,834 | 1 |
For a target molecule whose SMILES is CC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32 and a reference molecule whose SMILES is NC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.45. What is the value change of Dipole moment (unit: D) for the target molecule... | -0.20220000000000002 | CC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32 | [CH3:0][C:1](=[O:2])[C@@:3]12[CH2:4][N@H+:5]3[CH2:6][C@@H:7]1[C@@H:8]23 | NC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32 | [NH2:0][C:1](=[O:2])[C@@:3]12[CH2:4][N@H+:5]3[CH2:6][C@@H:7]1[C@@H:8]23 | [[['Ketone', 1, [[1, 2]]]], [['C1 alkane', 1, [[0]]]]] | [[['Amide', 1, [[1, 2, 0]]]], []] | [['Ketone', [[1, 2]]], ['C1 alkane', [[0]]]] | {'Amide ([NH2:0][C:1]=[O:2])': [[1, 7, 'target molecule']]} | 1.2483 | 1.4505 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | NC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32 | NC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32 | CC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32 | CC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32 | ["CC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32","NC(=O)[C@@]12C[N@H+]3C[C@@H]1[C@H]32"] | valid | 0 | fgbench | fgbench/train.parquet | 53,841 | 1 |
For a target molecule whose SMILES is C#C[C@](N)(C#N)[C@H]1CN1 and a reference molecule whose SMILES is N#CC(N)(C#N)[C@H]1CN1, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.428. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference... | -1.3122 | C#C[C@](N)(C#N)[C@H]1CN1 | [CH:0]#[C:1][C@:2]([NH2:3])([C:4]#[N:5])[C@H:6]1[CH2:7][NH:8]1 | N#CC(N)(C#N)[C@H]1CN1 | [N:0]#[C:1][C:2]([NH2:3])([C:4]#[N:5])[C@H:6]1[CH2:7][NH:8]1 | [[['Alkyne', 1, [[0, 1]]]], []] | [[['Nitrile', 1, [[0, 1]]]], []] | [['Alkyne', [[0, 1]]]] | {'Nitrile ([N:0]#[C:1])': [[1, 2, 'target molecule']]} | 1.1156 | 2.4278 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | N#CC(N)(C#N)[C@H]1CN1 | N#CC(N)(C#N)[C@H]1CN1 | C#C[C@](N)(C#N)[C@H]1CN1 | C#C[C@](N)(C#N)[C@H]1CN1 | ["C#C[C@](N)(C#N)[C@H]1CN1","N#CC(N)(C#N)[C@H]1CN1"] | valid | 0 | fgbench | fgbench/train.parquet | 53,897 | 1 |
For a target molecule whose SMILES is CC(C)[C@]12OC[C@H]1[C@H]2O and a reference molecule whose SMILES is C[C@@H](O)[C@]12OC[C@H]1[C@H]2O, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.0. What is the value change of Dipole moment (unit: D) for the target molecule compared to the... | 2.6703 | CC(C)[C@]12OC[C@H]1[C@H]2O | [CH3:0][CH:1]([CH3:2])[C@:3]12[O:4][CH2:5][C@H:6]1[C@H:7]2[OH:8] | C[C@@H](O)[C@]12OC[C@H]1[C@H]2O | [CH3:0][C@@H:1]([OH:2])[C@:3]12[O:4][CH2:5][C@H:6]1[C@H:7]2[OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[2]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:2])': [[2, 1, 'target molecule']]} | 2.6703 | 0.0 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@H](O)[C@]12OC[C@H]1[C@H]2O | C[C@@H](O)[C@]12OC[C@H]1[C@H]2O | CC(C)[C@]12OC[C@H]1[C@H]2O | CC(C)[C@]12OC[C@H]1[C@H]2O | ["CC(C)[C@]12OC[C@H]1[C@H]2O","C[C@@H](O)[C@]12OC[C@H]1[C@H]2O"] | valid | 0 | fgbench | fgbench/train.parquet | 54,051 | 1 |
For a target molecule whose SMILES is CC(C)C/N=C(\N)C=O and a reference molecule whose SMILES is C[C@@H](O)C/N=C(\N)C=O, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.706. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molec... | 0.5172 | CC(C)C/N=C(\N)C=O | [CH3:0][CH:1]([CH3:2])[CH2:3]/[N:4]=[C:5](\[NH2:6])[CH:7]=[O:8] | C[C@@H](O)C/N=C(\N)C=O | [CH3:0][C@@H:1]([OH:2])[CH2:3]/[N:4]=[C:5](\[NH2:6])[CH:7]=[O:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[2]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:2])': [[2, 1, 'target molecule']]} | 2.2231 | 1.7059000000000002 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@H](O)C/N=C(\N)C=O | C[C@@H](O)C/N=C(\N)C=O | CC(C)C/N=C(\N)C=O | CC(C)C/N=C(\N)C=O | ["CC(C)C/N=C(\\N)C=O","C[C@@H](O)C/N=C(\\N)C=O"] | valid | 0 | fgbench | fgbench/train.parquet | 54,168 | 1 |
For a target molecule whose SMILES is O[C@@H]1[C@H](O)[C@@H]2[C@@H]3C[C@@H]3[C@H]12 and a reference molecule whose SMILES is O[C@@H]1[C@@H]2C[C@@H]2[C@@H]2[C@H](O)[C@H]12, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.358. What is the value change of Dipole moment (unit: D) for ... | -2.1473 | O[C@@H]1[C@H](O)[C@@H]2[C@@H]3C[C@@H]3[C@H]12 | [OH:0][C@@H:1]1[C@H:2]([OH:3])[C@@H:4]2[C@@H:5]3[CH2:6][C@@H:7]3[C@H:8]12 | O[C@@H]1[C@@H]2C[C@@H]2[C@@H]2[C@H](O)[C@H]12 | [OH:0][C@@H:1]1[C@@H:2]2[CH2:3][C@@H:4]2[C@@H:5]2[C@H:6]([OH:7])[C@H:8]12 | [[['1,2-Diol', 1, [[0, 1, 2, 3]]]], []] | [[['Hydroxy', 2, [[0], [7]]]], [['C1 alkane', 2, [[1], [3]]]]] | [['1,2-Diol', [[0, 1, 2, 3]]]] | {'Hydroxy ([OH:7])': [[7, 6, 'target molecule']], 'C1 alkane ([CH2:3])': [[3, 8, 'target molecule'], [3, 4, 'target molecule']], 'C1 alkane ([CH:1])': [[1, 0, 'Hydroxy ([OH:0])'], [1, 8, 'target molecule'], [1, 7, 'target molecule']]} | 2.2107 | 4.358 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O[C@@H]1[C@@H]2C[C@@H]2[C@@H]2[C@H](O)[C@H]12 | O[C@@H]1[C@@H]2C[C@@H]2[C@@H]2[C@H](O)[C@H]12 | O[C@@H]1[C@H](O)[C@@H]2[C@@H]3C[C@@H]3[C@H]12 | O[C@@H]1[C@H](O)[C@@H]2[C@@H]3C[C@@H]3[C@H]12 | ["O[C@@H]1[C@H](O)[C@@H]2[C@@H]3C[C@@H]3[C@H]12","O[C@@H]1[C@@H]2C[C@@H]2[C@@H]2[C@H](O)[C@H]12"] | valid | 0 | fgbench | fgbench/train.parquet | 54,506 | 1 |
For a target molecule whose SMILES is CC(=O)C1=CCO[C@@H]1C and a reference molecule whose SMILES is C[C@H]1OCC=C1C(N)=O, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.653. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molec... | -1.1914 | CC(=O)C1=CCO[C@@H]1C | [CH3:0][C:1](=[O:2])[C:3]1=[CH:4][CH2:5][O:6][C@@H:7]1[CH3:8] | C[C@H]1OCC=C1C(N)=O | [CH3:0][C@H:1]1[O:2][CH2:3][CH:4]=[C:5]1[C:6]([NH2:7])=[O:8] | [[['Ketone', 1, [[1, 2]]]], [['C1 alkane', 1, [[0]]]]] | [[['Amide', 1, [[6, 8, 7]]]], []] | [['Ketone', [[1, 2]]], ['C1 alkane', [[0]]]] | {'Amide ([C:6]([NH2:7])=[O:8])': [[6, 3, 'target molecule']]} | 3.4619 | 4.6533 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@H]1OCC=C1C(N)=O | C[C@H]1OCC=C1C(N)=O | CC(=O)C1=CCO[C@@H]1C | CC(=O)C1=CCO[C@@H]1C | ["CC(=O)C1=CCO[C@@H]1C","C[C@H]1OCC=C1C(N)=O"] | valid | 0 | fgbench | fgbench/train.parquet | 54,764 | 1 |
For a target molecule whose SMILES is C[C@H]1CCCCOCC1 and a reference molecule whose SMILES is CC1CCCOCCC1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.421. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your fin... | 2.0761 | C[C@H]1CCCCOCC1 | [CH3:0][C@H:1]1[CH2:2][CH2:3][CH2:4][CH2:5][O:6][CH2:7][CH2:8]1 | CC1CCCOCCC1 | [CH3:0][CH:1]1[CH2:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][CH2:8]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[], [['C1 alkane', 1, [[0]]]]] | [['C1 alkane', [[0]]]] | {'C1 alkane ([CH3:0])': [[0, 2, 'target molecule']]} | 3.4972 | 1.4211 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC1CCCOCCC1 | CC1CCCOCCC1 | C[C@H]1CCCCOCC1 | C[C@H]1CCCCOCC1 | ["C[C@H]1CCCCOCC1","CC1CCCOCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 54,770 | 1 |
For a target molecule whose SMILES is CCC#CC[C@@H](O)CC and a reference molecule whose SMILES is CCC#CC[C@@H](O)CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.965. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? ... | -0.13290000000000002 | CCC#CC[C@@H](O)CC | [CH3:0][CH2:1][C:2]#[C:3][CH2:4][C@@H:5]([OH:6])[CH2:7][CH3:8] | CCC#CC[C@@H](O)CO | [CH3:0][CH2:1][C:2]#[C:3][CH2:4][C@@H:5]([OH:6])[CH2:7][OH:8] | [[['Hydroxy', 1, [[6]]]], [['C1 alkane', 1, [[0]]], ['C2 alkane', 1, [[7, 8]]]]] | [[['1,2-Diol', 1, [[6, 5, 7, 8]]]], []] | [['Hydroxy', [[6]]], ['C1 alkane', [[0]]], ['C2 alkane', [[7, 8]]]] | {'1,2-Diol ([CH:5]([OH:6])[CH2:7][OH:8])': [[5, 1, 'target molecule']]} | 1.8317 | 1.9646 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CCC#CC[C@@H](O)CO | CCC#CC[C@@H](O)CO | CCC#CC[C@@H](O)CC | CCC#CC[C@@H](O)CC | ["CCC#CC[C@@H](O)CC","CCC#CC[C@@H](O)CO"] | valid | 0 | fgbench | fgbench/train.parquet | 54,802 | 1 |
For a target molecule whose SMILES is C[C@H]1C[C@H]1NC(=O)CO and a reference molecule whose SMILES is CCC(=O)N[C@H]1C[C@H]1C, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.818. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference ... | -1.1998 | C[C@H]1C[C@H]1NC(=O)CO | [CH3:0][C@H:1]1[CH2:2][C@H:3]1[NH:4][C:5](=[O:6])[CH2:7][OH:8] | CCC(=O)N[C@H]1C[C@H]1C | [CH3:0][CH2:1][C:2](=[O:3])[NH:4][C@H:5]1[CH2:6][C@H:7]1[CH3:8] | [[['Hydroxy', 1, [[8]]]], []] | [[], [['C1 alkane', 1, [[0]]]]] | [['Hydroxy', [[8]]]] | {'C1 alkane ([CH3:0])': [[0, 7, 'target molecule']]} | 1.6181 | 2.8179 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CCC(=O)N[C@H]1C[C@H]1C | CCC(=O)N[C@H]1C[C@H]1C | C[C@H]1C[C@H]1NC(=O)CO | C[C@H]1C[C@H]1NC(=O)CO | ["C[C@H]1C[C@H]1NC(=O)CO","CCC(=O)N[C@H]1C[C@H]1C"] | valid | 0 | fgbench | fgbench/train.parquet | 54,847 | 1 |
For a target molecule whose SMILES is CC[C@@](C)(NC)C(=O)O and a reference molecule whose SMILES is CN[C@@](C)(CO)C(=O)O, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.234. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference mole... | 1.9095 | CC[C@@](C)(NC)C(=O)O | [CH3:0][CH2:1][C@@:2]([CH3:3])([NH:4][CH3:5])[C:6](=[O:7])[OH:8] | CN[C@@](C)(CO)C(=O)O | [CH3:0][NH:1][C@@:2]([CH3:3])([CH2:4][OH:5])[C:6](=[O:7])[OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[5]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:5])': [[5, 3, 'target molecule']]} | 4.1439 | 2.2344 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CN[C@@](C)(CO)C(=O)O | CN[C@@](C)(CO)C(=O)O | CC[C@@](C)(NC)C(=O)O | CC[C@@](C)(NC)C(=O)O | ["CC[C@@](C)(NC)C(=O)O","CN[C@@](C)(CO)C(=O)O"] | valid | 0 | fgbench | fgbench/train.parquet | 54,954 | 1 |
For a target molecule whose SMILES is CC[C@@H](O)C1=NCCO1 and a reference molecule whose SMILES is OC[C@@H](O)C1=NCCO1, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.92. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecul... | 0.20470000000000002 | CC[C@@H](O)C1=NCCO1 | [CH3:0][CH2:1][C@@H:2]([OH:3])[C:4]1=[N:5][CH2:6][CH2:7][O:8]1 | OC[C@@H](O)C1=NCCO1 | [OH:0][CH2:1][C@@H:2]([OH:3])[C:4]1=[N:5][CH2:6][CH2:7][O:8]1 | [[['Hydroxy', 1, [[3]]]], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[['1,2-Diol', 1, [[0, 1, 2, 3]]]], []] | [['Hydroxy', [[3]]], ['C3 alkane', [[0, 1, 2]]]] | {'1,2-Diol ([OH:0][CH2:1][CH:2][OH:3])': [[2, 4, 'target molecule']]} | 4.1242 | 3.9195 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OC[C@@H](O)C1=NCCO1 | OC[C@@H](O)C1=NCCO1 | CC[C@@H](O)C1=NCCO1 | CC[C@@H](O)C1=NCCO1 | ["CC[C@@H](O)C1=NCCO1","OC[C@@H](O)C1=NCCO1"] | valid | 0 | fgbench | fgbench/train.parquet | 55,060 | 1 |
For a target molecule whose SMILES is C[C@@H](CO)C[C@@H](O)C#N and a reference molecule whose SMILES is CC[C@@H](C)C[C@@H](O)C#N, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.206. What is the value change of Dipole moment (unit: D) for the target molecule compared to the refere... | 2.9467 | C[C@@H](CO)C[C@@H](O)C#N | [CH3:0][C@@H:1]([CH2:2][OH:3])[CH2:4][C@@H:5]([OH:6])[C:7]#[N:8] | CC[C@@H](C)C[C@@H](O)C#N | [CH3:0][CH2:1][C@@H:2]([CH3:3])[CH2:4][C@@H:5]([OH:6])[C:7]#[N:8] | [[['Hydroxy', 1, [[3]]]], []] | [[], [['C1 alkane', 1, [[0]]]]] | [['Hydroxy', [[3]]]] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | 4.1525 | 1.2058 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@@H](C)C[C@@H](O)C#N | CC[C@@H](C)C[C@@H](O)C#N | C[C@@H](CO)C[C@@H](O)C#N | C[C@@H](CO)C[C@@H](O)C#N | ["C[C@@H](CO)C[C@@H](O)C#N","CC[C@@H](C)C[C@@H](O)C#N"] | valid | 0 | fgbench | fgbench/train.parquet | 55,093 | 1 |
For a target molecule whose SMILES is COC([C@H]1CN1)[C@H]1CN1 and a reference molecule whose SMILES is CO[C@@H]([C@H]1CN1)[C@H]1CO1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.629. What is the value change of Dipole moment (unit: D) for the target molecule compared to the ref... | -0.4716 | COC([C@H]1CN1)[C@H]1CN1 | [CH3:0][O:1][CH:2]([C@H:3]1[CH2:4][NH:5]1)[C@H:6]1[CH2:7][NH:8]1 | CO[C@@H]([C@H]1CN1)[C@H]1CO1 | [CH3:0][O:1][C@@H:2]([C@H:3]1[CH2:4][NH:5]1)[C@H:6]1[CH2:7][O:8]1 | [[['aziridine', 1, [[3, 4, 5]]]], []] | [[['oxirane', 1, [[6, 7, 8]]]], []] | [['aziridine', [[3, 4, 5]]]] | {'oxirane ([CH:6]1[CH2:7][O:8]1)': [[6, 2, 'target molecule']]} | 1.1573 | 1.6289 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CO[C@@H]([C@H]1CN1)[C@H]1CO1 | CO[C@@H]([C@H]1CN1)[C@H]1CO1 | COC([C@H]1CN1)[C@H]1CN1 | COC([C@H]1CN1)[C@H]1CN1 | ["COC([C@H]1CN1)[C@H]1CN1","CO[C@@H]([C@H]1CN1)[C@H]1CO1"] | valid | 0 | fgbench | fgbench/train.parquet | 55,105 | 1 |
For a target molecule whose SMILES is CC/C(=N\C)NC(N)=O and a reference molecule whose SMILES is C/N=C(\CO)NC(N)=O, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.659. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? ... | 0.2548 | CC/C(=N\C)NC(N)=O | [CH3:0][CH2:1]/[C:2](=[N:3]\[CH3:4])[NH:5][C:6]([NH2:7])=[O:8] | C/N=C(\CO)NC(N)=O | [CH3:0]/[N:1]=[C:2](\[CH2:3][OH:4])[NH:5][C:6]([NH2:7])=[O:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[4]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:4])': [[4, 1, 'target molecule']]} | 1.9142000000000001 | 1.6594 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C/N=C(\CO)NC(N)=O | C/N=C(\CO)NC(N)=O | CC/C(=N\C)NC(N)=O | CC/C(=N\C)NC(N)=O | ["CC/C(=N\\C)NC(N)=O","C/N=C(\\CO)NC(N)=O"] | valid | 0 | fgbench | fgbench/train.parquet | 55,129 | 1 |
For a target molecule whose SMILES is CC[C@@H](CO)[C@@H](O)C#N and a reference molecule whose SMILES is N#C[C@H](O)C(CO)CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.131. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference mo... | 0.7115 | CC[C@@H](CO)[C@@H](O)C#N | [CH3:0][CH2:1][C@@H:2]([CH2:3][OH:4])[C@@H:5]([OH:6])[C:7]#[N:8] | N#C[C@H](O)C(CO)CO | [N:0]#[C:1][C@H:2]([OH:3])[CH:4]([CH2:5][OH:6])[CH2:7][OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[8]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:8])': [[8, 1, 'target molecule']]} | 2.8429 | 2.1314 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | N#C[C@H](O)C(CO)CO | N#C[C@H](O)C(CO)CO | CC[C@@H](CO)[C@@H](O)C#N | CC[C@@H](CO)[C@@H](O)C#N | ["CC[C@@H](CO)[C@@H](O)C#N","N#C[C@H](O)C(CO)CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,245 | 1 |
For a target molecule whose SMILES is CC[C@]1(OC)[C@@H]2C[C@H]1C2 and a reference molecule whose SMILES is CO[C@]1(CO)[C@@H]2C[C@H]1C2, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.82. What is the value change of Dipole moment (unit: D) for the target molecule compared to the r... | 1.2189 | CC[C@]1(OC)[C@@H]2C[C@H]1C2 | [CH3:0][CH2:1][C@:2]1([O:3][CH3:4])[C@@H:5]2[CH2:6][C@H:7]1[CH2:8]2 | CO[C@]1(CO)[C@@H]2C[C@H]1C2 | [CH3:0][O:1][C@:2]1([CH2:3][OH:4])[C@@H:5]2[CH2:6][C@H:7]1[CH2:8]2 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[4]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:4])': [[4, 1, 'target molecule']]} | 2.0392 | 0.8203 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CO[C@]1(CO)[C@@H]2C[C@H]1C2 | CO[C@]1(CO)[C@H]2C[C@@H]1C2 | CC[C@]1(OC)[C@@H]2C[C@H]1C2 | CC[C@]1(OC)[C@H]2C[C@@H]1C2 | ["CC[C@]1(OC)[C@H]2C[C@@H]1C2","CO[C@]1(CO)[C@H]2C[C@@H]1C2"] | valid | 0 | fgbench | fgbench/train.parquet | 55,415 | 1 |
For a target molecule whose SMILES is CC1CC(CO)(CO)C1 and a reference molecule whose SMILES is CC[C@]1(CO)C[C@H](C)C1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.147. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecul... | 0.7458 | CC1CC(CO)(CO)C1 | [CH3:0][CH:1]1[CH2:2][C:3]([CH2:4][OH:5])([CH2:6][OH:7])[CH2:8]1 | CC[C@]1(CO)C[C@H](C)C1 | [CH3:0][CH2:1][C@:2]1([CH2:3][OH:4])[CH2:5][C@H:6]([CH3:7])[CH2:8]1 | [[['Hydroxy', 1, [[5]]]], []] | [[], [['C1 alkane', 1, [[0]]]]] | [['Hydroxy', [[5]]]] | {'C1 alkane ([CH3:0])': [[0, 4, 'target molecule']]} | 1.8932 | 1.1474 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@]1(CO)C[C@H](C)C1 | CC[C@]1(CO)C[C@H](C)C1 | CC1CC(CO)(CO)C1 | CC1CC(CO)(CO)C1 | ["CC1CC(CO)(CO)C1","CC[C@]1(CO)C[C@H](C)C1"] | valid | 0 | fgbench | fgbench/train.parquet | 55,428 | 1 |
For a target molecule whose SMILES is CCC1(CC)O[C@H]1C#N and a reference molecule whose SMILES is CC[C@@]1(CO)O[C@H]1C#N, the reference molecule has the value for the property of Dipole moment (unit: D) as 4.753. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference mole... | -2.7241 | CCC1(CC)O[C@H]1C#N | [CH3:0][CH2:1][C:2]1([CH2:3][CH3:4])[O:5][C@H:6]1[C:7]#[N:8] | CC[C@@]1(CO)O[C@H]1C#N | [CH3:0][CH2:1][C@@:2]1([CH2:3][OH:4])[O:5][C@H:6]1[C:7]#[N:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[4]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:4])': [[4, 1, 'target molecule']]} | 2.0293 | 4.7534 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@@]1(CO)O[C@H]1C#N | CC[C@@]1(CO)O[C@H]1C#N | CCC1(CC)O[C@H]1C#N | CCC1(CC)O[C@H]1C#N | ["CCC1(CC)O[C@H]1C#N","CC[C@@]1(CO)O[C@H]1C#N"] | valid | 0 | fgbench | fgbench/train.parquet | 55,442 | 1 |
For a target molecule whose SMILES is CC[C@@]1(CO)CO[CH+][NH2+]1 and a reference molecule whose SMILES is OCC1(CO)CO[CH+][NH2+]1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.689. What is the value change of Dipole moment (unit: D) for the target molecule compared to the refere... | 0.7626000000000001 | CC[C@@]1(CO)CO[CH+][NH2+]1 | [CH3:0][CH2:1][C@@:2]1([CH2:3][OH:4])[CH2:5][O:6][CH+:7][NH2+:8]1 | OCC1(CO)CO[CH+][NH2+]1 | [OH:0][CH2:1][C:2]1([CH2:3][OH:4])[CH2:5][O:6][CH+:7][NH2+:8]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[0]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:0])': [[0, 1, 'target molecule']]} | 2.452 | 1.6894 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OCC1(CO)CO[CH+][NH2+]1 | OCC1(CO)CO[CH+][NH2+]1 | CC[C@@]1(CO)CO[CH+][NH2+]1 | CC[C@@]1(CO)CO[CH+][NH2+]1 | ["CC[C@@]1(CO)CO[CH+][NH2+]1","OCC1(CO)CO[CH+][NH2+]1"] | valid | 0 | fgbench | fgbench/train.parquet | 55,498 | 1 |
For a target molecule whose SMILES is C[C@@]1([C@@]2(CO)CO2)CO1 and a reference molecule whose SMILES is C[C@@]12CO[C@]1(CO)CO2, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.203. What is the value change of Dipole moment (unit: D) for the target molecule compared to the referen... | 1.1486 | C[C@@]1([C@@]2(CO)CO2)CO1 | [CH3:0][C@@:1]1([C@@:2]2([CH2:3][OH:4])[CH2:5][O:6]2)[CH2:7][O:8]1 | C[C@@]12CO[C@]1(CO)CO2 | [CH3:0][C@@:1]12[CH2:2][O:3][C@:4]1([CH2:5][OH:6])[CH2:7][O:8]2 | [[['oxirane', 2, [[1, 7, 8], [2, 5, 6]]]], []] | [[['1,4-dioxane', 1, [[1, 2, 3, 4, 7, 8]]]], []] | [['oxirane', [[1, 7, 8], [2, 5, 6]]]] | {'1,4-dioxane ([C:1]12[CH2:2][O:3][C:4]1[CH2:7][O:8]2)': [[1, 0, 'target molecule'], [4, 3, 'target molecule']]} | 3.3517 | 2.2031 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@]12CO[C@]1(CO)CO2 | C[C@@]12CO[C@]1(CO)CO2 | C[C@@]1([C@@]2(CO)CO2)CO1 | C[C@@]1([C@@]2(CO)CO2)CO1 | ["C[C@@]1([C@@]2(CO)CO2)CO1","C[C@@]12CO[C@]1(CO)CO2"] | valid | 0 | fgbench | fgbench/train.parquet | 55,511 | 1 |
For a target molecule whose SMILES is CC[C@]12OC[C@H]1[C@H]1N[C@H]12 and a reference molecule whose SMILES is OC[C@]12OC[C@H]1[C@H]1N[C@H]12, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.446. What is the value change of Dipole moment (unit: D) for the target molecule compared t... | -0.5854 | CC[C@]12OC[C@H]1[C@H]1N[C@H]12 | [CH3:0][CH2:1][C@:2]12[O:3][CH2:4][C@H:5]1[C@H:6]1[NH:7][C@@H:8]21 | OC[C@]12OC[C@H]1[C@H]1N[C@H]12 | [OH:0][CH2:1][C@:2]12[O:3][CH2:4][C@H:5]1[C@H:6]1[NH:7][C@@H:8]21 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[0]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:0])': [[0, 1, 'target molecule']]} | 2.8604000000000003 | 3.4458 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OC[C@]12OC[C@H]1[C@H]1N[C@H]12 | OC[C@]12OC[C@H]1[C@H]1N[C@H]12 | CC[C@]12OC[C@H]1[C@H]1N[C@H]12 | CC[C@]12OC[C@H]1[C@H]1N[C@H]12 | ["CC[C@]12OC[C@H]1[C@H]1N[C@H]12","OC[C@]12OC[C@H]1[C@H]1N[C@H]12"] | valid | 0 | fgbench | fgbench/train.parquet | 55,574 | 1 |
For a target molecule whose SMILES is C#C[C@@H]1[C@H](C#C)[C@@H]1CC and a reference molecule whose SMILES is C#C[C@H]1[C@@H](CC)[C@H]1CC, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.004. What is the value change of Dipole moment (unit: D) for the target molecule compared to th... | 2.4796 | C#C[C@@H]1[C@H](C#C)[C@@H]1CC | [CH:0]#[C:1][C@@H:2]1[C@H:3]([C:4]#[CH:5])[C@@H:6]1[CH2:7][CH3:8] | C#C[C@H]1[C@@H](CC)[C@H]1CC | [CH:0]#[C:1][C@H:2]1[C@@H:3]([CH2:4][CH3:5])[C@H:6]1[CH2:7][CH3:8] | [[['Alkyne', 1, [[0, 1]]]], []] | [[], [['C2 alkane', 1, [[7, 8]]]]] | [['Alkyne', [[0, 1]]]] | {'C2 alkane ([CH2:7][CH3:8])': [[7, 2, 'target molecule']]} | 4.4834 | 2.0038 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#C[C@H]1[C@@H](CC)[C@H]1CC | C#C[C@H]1[C@@H](CC)[C@H]1CC | C#C[C@@H]1[C@H](C#C)[C@@H]1CC | C#C[C@@H]1[C@H](C#C)[C@@H]1CC | ["C#C[C@@H]1[C@H](C#C)[C@@H]1CC","C#C[C@H]1[C@@H](CC)[C@H]1CC"] | valid | 0 | fgbench | fgbench/train.parquet | 55,615 | 1 |
For a target molecule whose SMILES is CC[C@@H]1[C@H](CC)N1C=O and a reference molecule whose SMILES is CC[C@H]1[C@@H](CO)N1C=O, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.362. What is the value change of Dipole moment (unit: D) for the target molecule compared to the referenc... | -1.1395 | CC[C@@H]1[C@H](CC)N1C=O | [CH3:0][CH2:1][C@@H:2]1[C@H:3]([CH2:4][CH3:5])[N:6]1[CH:7]=[O:8] | CC[C@H]1[C@@H](CO)N1C=O | [CH3:0][CH2:1][C@H:2]1[C@@H:3]([CH2:4][OH:5])[N:6]1[CH:7]=[O:8] | [[], [['C1 alkane', 1, [[5]]]]] | [[['Hydroxy', 1, [[5]]]], []] | [['C1 alkane', [[5]]]] | {'Hydroxy ([OH:5])': [[5, 4, 'target molecule']]} | 0.222 | 1.3615 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@H]1[C@@H](CO)N1C=O | CC[C@H]1[C@@H](CO)N1C=O | CC[C@@H]1[C@H](CC)N1C=O | CC[C@@H]1[C@H](CC)N1C=O | ["CC[C@@H]1[C@H](CC)N1C=O","CC[C@H]1[C@@H](CO)N1C=O"] | valid | 0 | fgbench | fgbench/train.parquet | 55,674 | 1 |
For a target molecule whose SMILES is CC[C@]12OC[C@H]1[C@H]2CO and a reference molecule whose SMILES is OC[C@H]1[C@H]2CO[C@]21CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.784. What is the value change of Dipole moment (unit: D) for the target molecule compared to the refere... | -0.12250000000000001 | CC[C@]12OC[C@H]1[C@H]2CO | [CH3:0][CH2:1][C@:2]12[O:3][CH2:4][C@H:5]1[C@H:6]2[CH2:7][OH:8] | OC[C@H]1[C@H]2CO[C@]21CO | [OH:0][CH2:1][C@H:2]1[C@H:3]2[CH2:4][O:5][C@@:6]12[CH2:7][OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[8]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:8])': [[8, 1, 'target molecule']]} | 2.6618 | 2.7843 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OC[C@H]1[C@H]2CO[C@]21CO | OC[C@H]1[C@H]2CO[C@]21CO | CC[C@]12OC[C@H]1[C@H]2CO | CC[C@]12OC[C@H]1[C@H]2CO | ["CC[C@]12OC[C@H]1[C@H]2CO","OC[C@H]1[C@H]2CO[C@]21CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,723 | 1 |
For a target molecule whose SMILES is CCC(=O)[C@H]1C[C@H]1OC and a reference molecule whose SMILES is CO[C@H]1C[C@H]1C(=O)CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.313. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference ... | 2.673 | CCC(=O)[C@H]1C[C@H]1OC | [CH3:0][CH2:1][C:2](=[O:3])[C@H:4]1[CH2:5][C@H:6]1[O:7][CH3:8] | CO[C@H]1C[C@H]1C(=O)CO | [CH3:0][O:1][C@H:2]1[CH2:3][C@H:4]1[C:5](=[O:6])[CH2:7][OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[8]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:8])': [[8, 1, 'target molecule']]} | 3.9863 | 1.3133 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CO[C@H]1C[C@H]1C(=O)CO | CO[C@H]1C[C@H]1C(=O)CO | CCC(=O)[C@H]1C[C@H]1OC | CCC(=O)[C@H]1C[C@H]1OC | ["CCC(=O)[C@H]1C[C@H]1OC","CO[C@H]1C[C@H]1C(=O)CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,858 | 1 |
For a target molecule whose SMILES is C[C@H]1N[C@H]1[C@H]1O[C@H]1CO and a reference molecule whose SMILES is C[C@H]1N[C@@H]2[C@H]1O[C@@H]2CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 0.129. What is the value change of Dipole moment (unit: D) for the target molecule compared t... | 4.9659 | C[C@H]1N[C@H]1[C@H]1O[C@H]1CO | [CH3:0][C@H:1]1[NH:2][C@H:3]1[C@H:4]1[O:5][C@H:6]1[CH2:7][OH:8] | C[C@H]1N[C@@H]2[C@H]1O[C@@H]2CO | [CH3:0][C@H:1]1[NH:2][C@@H:3]2[C@H:4]1[O:5][C@@H:6]2[CH2:7][OH:8] | [[['aziridine', 1, [[1, 3, 2]]], ['oxirane', 1, [[4, 6, 5]]]], []] | [[['morpholine', 1, [[1, 4, 5, 6, 3, 2]]]], []] | [['aziridine', [[1, 3, 2]]], ['oxirane', [[4, 6, 5]]]] | {'morpholine ([CH:1]1[NH:2][C@@H:3]2[C@H:4]1[O:5][CH:6]2)': [[1, 0, 'target molecule'], [6, 7, 'target molecule']]} | 5.0952 | 0.1293 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@H]1N[C@@H]2[C@H]1O[C@@H]2CO | C[C@H]1N[C@@H]2[C@H]1O[C@@H]2CO | C[C@H]1N[C@H]1[C@H]1O[C@H]1CO | C[C@H]1N[C@H]1[C@H]1O[C@H]1CO | ["C[C@H]1N[C@H]1[C@H]1O[C@H]1CO","C[C@H]1N[C@@H]2[C@H]1O[C@@H]2CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,870 | 1 |
For a target molecule whose SMILES is CC[C@H]1[NH2+][CH+]O[C@H]1CO and a reference molecule whose SMILES is OC[C@@H]1[NH2+][CH+]O[C@@H]1CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.928. What is the value change of Dipole moment (unit: D) for the target molecule compared to ... | -0.9197000000000001 | CC[C@H]1[NH2+][CH+]O[C@H]1CO | [CH3:0][CH2:1][C@H:2]1[NH2+:3][CH+:4][O:5][C@H:6]1[CH2:7][OH:8] | OC[C@@H]1[NH2+][CH+]O[C@@H]1CO | [OH:0][CH2:1][C@@H:2]1[NH2+:3][CH+:4][O:5][C@@H:6]1[CH2:7][OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[0]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:0])': [[0, 1, 'target molecule']]} | 2.0081 | 2.9278 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OC[C@@H]1[NH2+][CH+]O[C@@H]1CO | OC[C@@H]1[NH2+][CH+]O[C@@H]1CO | CC[C@H]1[NH2+][CH+]O[C@H]1CO | CC[C@H]1[NH2+][CH+]O[C@H]1CO | ["CC[C@H]1[NH2+][CH+]O[C@H]1CO","OC[C@@H]1[NH2+][CH+]O[C@@H]1CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,910 | 1 |
For a target molecule whose SMILES is CC[C@@H]1[NH2+][CH+]O[C@@H]1CC and a reference molecule whose SMILES is CC[C@H]1O[CH+][NH2+][C@H]1CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.729. What is the value change of Dipole moment (unit: D) for the target molecule compared to ... | -1.0885 | CC[C@@H]1[NH2+][CH+]O[C@@H]1CC | [CH3:0][CH2:1][C@@H:2]1[NH2+:3][CH+:4][O:5][C@@H:6]1[CH2:7][CH3:8] | CC[C@H]1O[CH+][NH2+][C@H]1CO | [CH3:0][CH2:1][C@H:2]1[O:3][CH+:4][NH2+:5][C@H:6]1[CH2:7][OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[8]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:8])': [[8, 1, 'target molecule']]} | 1.6405 | 2.729 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC[C@H]1O[CH+][NH2+][C@H]1CO | CC[C@H]1O[CH+][NH2+][C@H]1CO | CC[C@@H]1[NH2+][CH+]O[C@@H]1CC | CC[C@@H]1[NH2+][CH+]O[C@@H]1CC | ["CC[C@@H]1[NH2+][CH+]O[C@@H]1CC","CC[C@H]1O[CH+][NH2+][C@H]1CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,911 | 1 |
For a target molecule whose SMILES is CC[C@H]1CCO[C@H]1CO and a reference molecule whose SMILES is OC[C@H]1CCO[C@H]1CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.851. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecu... | -0.592 | CC[C@H]1CCO[C@H]1CO | [CH3:0][CH2:1][C@H:2]1[CH2:3][CH2:4][O:5][C@H:6]1[CH2:7][OH:8] | OC[C@H]1CCO[C@H]1CO | [OH:0][CH2:1][C@H:2]1[CH2:3][CH2:4][O:5][C@H:6]1[CH2:7][OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[0]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:0])': [[0, 1, 'target molecule']]} | 1.2591 | 1.8511000000000002 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | OC[C@H]1CCO[C@H]1CO | OC[C@H]1CCO[C@H]1CO | CC[C@H]1CCO[C@H]1CO | CC[C@H]1CCO[C@H]1CO | ["CC[C@H]1CCO[C@H]1CO","OC[C@H]1CCO[C@H]1CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,969 | 1 |
For a target molecule whose SMILES is C#C[C@@H](CC)[NH2+][CH+]OC and a reference molecule whose SMILES is C#C[C@H](CO)[NH2+][CH+]OC, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.586. What is the value change of Dipole moment (unit: D) for the target molecule compared to the ref... | -0.16090000000000002 | C#C[C@@H](CC)[NH2+][CH+]OC | [CH:0]#[C:1][C@@H:2]([CH2:3][CH3:4])[NH2+:5][CH+:6][O:7][CH3:8] | C#C[C@H](CO)[NH2+][CH+]OC | [CH:0]#[C:1][C@H:2]([CH2:3][OH:4])[NH2+:5][CH+:6][O:7][CH3:8] | [[], [['C1 alkane', 1, [[4]]]]] | [[['Hydroxy', 1, [[4]]]], []] | [['C1 alkane', [[4]]]] | {'Hydroxy ([OH:4])': [[4, 3, 'target molecule']]} | 3.4247 | 3.5856 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C#C[C@H](CO)[NH2+][CH+]OC | C#C[C@H](CO)[NH2+][CH+]OC | C#C[C@@H](CC)[NH2+][CH+]OC | C#C[C@@H](CC)[NH2+][CH+]OC | ["C#C[C@@H](CC)[NH2+][CH+]OC","C#C[C@H](CO)[NH2+][CH+]OC"] | valid | 0 | fgbench | fgbench/train.parquet | 55,977 | 1 |
For a target molecule whose SMILES is CC/N=C/NC(=O)CC and a reference molecule whose SMILES is CC/N=C/NC(=O)CO, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.596. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Your... | 0.843 | CC/N=C/NC(=O)CC | [CH3:0][CH2:1]/[N:2]=[CH:3]/[NH:4][C:5](=[O:6])[CH2:7][CH3:8] | CC/N=C/NC(=O)CO | [CH3:0][CH2:1]/[N:2]=[CH:3]/[NH:4][C:5](=[O:6])[CH2:7][OH:8] | [[], [['C1 alkane', 1, [[8]]]]] | [[['Hydroxy', 1, [[8]]]], []] | [['C1 alkane', [[8]]]] | {'Hydroxy ([OH:8])': [[8, 7, 'target molecule']]} | 3.4388 | 2.5958 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CC/N=C/NC(=O)CO | CC/N=C/NC(=O)CO | CC/N=C/NC(=O)CC | CC/N=C/NC(=O)CC | ["CC/N=C/NC(=O)CC","CC/N=C/NC(=O)CO"] | valid | 0 | fgbench | fgbench/train.parquet | 55,981 | 1 |
For a target molecule whose SMILES is CCC[C@H]1[NH2+][CH+]OC1=O and a reference molecule whose SMILES is O=C1O[CH+][NH2+][C@@H]1CCO, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.092. What is the value change of Dipole moment (unit: D) for the target molecule compared to the ref... | 0.1967 | CCC[C@H]1[NH2+][CH+]OC1=O | [CH3:0][CH2:1][CH2:2][C@H:3]1[NH2+:4][CH+:5][O:6][C:7]1=[O:8] | O=C1O[CH+][NH2+][C@@H]1CCO | [O:0]=[C:1]1[O:2][CH+:3][NH2+:4][C@@H:5]1[CH2:6][CH2:7][OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[8]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:8])': [[8, 1, 'target molecule']]} | 1.289 | 1.0923 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | O=C1O[CH+][NH2+][C@@H]1CCO | O=C1O[CH+][NH2+][C@@H]1CCO | CCC[C@H]1[NH2+][CH+]OC1=O | CCC[C@H]1[NH2+][CH+]OC1=O | ["CCC[C@H]1[NH2+][CH+]OC1=O","O=C1O[CH+][NH2+][C@@H]1CCO"] | valid | 0 | fgbench | fgbench/train.parquet | 56,165 | 1 |
For a target molecule whose SMILES is C[C@@H](CCO)OCCO and a reference molecule whose SMILES is CCC[C@@H](C)OCCO, the reference molecule has the value for the property of Dipole moment (unit: D) as 2.814. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Yo... | 1.1104 | C[C@@H](CCO)OCCO | [CH3:0][C@@H:1]([CH2:2][CH2:3][OH:4])[O:5][CH2:6][CH2:7][OH:8] | CCC[C@@H](C)OCCO | [CH3:0][CH2:1][CH2:2][C@@H:3]([CH3:4])[O:5][CH2:6][CH2:7][OH:8] | [[['Hydroxy', 1, [[4]]]], []] | [[], [['C1 alkane', 1, [[0]]]]] | [['Hydroxy', [[4]]]] | {'C1 alkane ([CH3:0])': [[0, 3, 'target molecule']]} | 3.9247 | 2.8143000000000002 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CCC[C@@H](C)OCCO | CCC[C@@H](C)OCCO | C[C@@H](CCO)OCCO | C[C@@H](CCO)OCCO | ["C[C@@H](CCO)OCCO","CCC[C@@H](C)OCCO"] | valid | 0 | fgbench | fgbench/train.parquet | 56,244 | 1 |
For a target molecule whose SMILES is CC(C)c1onnc1O and a reference molecule whose SMILES is C[C@@H](O)c1onnc1O, the reference molecule has the value for the property of Dipole moment (unit: D) as 3.007. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? You... | -0.8525 | CC(C)c1onnc1O | [CH3:0][CH:1]([CH3:2])[c:3]1[o:4][n:5][n:6][c:7]1[OH:8] | C[C@@H](O)c1onnc1O | [CH3:0][C@@H:1]([OH:2])[c:3]1[o:4][n:5][n:6][c:7]1[OH:8] | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[2]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:2])': [[2, 1, 'target molecule']]} | 2.1549 | 3.0074 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | C[C@@H](O)c1onnc1O | C[C@@H](O)c1onnc1O | CC(C)c1onnc1O | CC(C)c1onnc1O | ["CC(C)c1onnc1O","C[C@@H](O)c1onnc1O"] | valid | 0 | fgbench | fgbench/train.parquet | 56,341 | 1 |
For a target molecule whose SMILES is CCc1nc(NC)n[nH]1 and a reference molecule whose SMILES is CNc1n[nH]c(CO)n1, the reference molecule has the value for the property of Dipole moment (unit: D) as 1.901. What is the value change of Dipole moment (unit: D) for the target molecule compared to the reference molecule? Yo... | -0.8293 | CCc1nc(NC)n[nH]1 | [CH3:0][CH2:1][c:2]1[n:3][c:4]([NH:5][CH3:6])[n:7][nH:8]1 | CNc1n[nH]c(CO)n1 | [CH3:0][NH:1][c:2]1[n:3][nH:4][c:5]([CH2:6][OH:7])[n:8]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[7]]]], []] | [['C1 alkane', [[0]]]] | {'Hydroxy ([OH:7])': [[7, 1, 'target molecule']]} | 1.0721 | 1.9014000000000002 | Dipole moment (unit: D) | comparison_value_regression | qm9 | 0 | train | CNc1n[nH]c(CO)n1 | CNc1n[nH]c(CO)n1 | CCc1nc(NC)n[nH]1 | CCc1nc(NC)n[nH]1 | ["CCc1nc(NC)n[nH]1","CNc1n[nH]c(CO)n1"] | valid | 0 | fgbench | fgbench/train.parquet | 56,424 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH:1]1[CH2:2][CH2:3][CH2:4]1, its label for the property of Isotropic polarizability (unit: Bohr^3) is 52.94.
After modifying the molecule by adding the following functional groups:
* adding C3 alkane ([CH3:0][CH:1][CH2:7]) by connecting its position 1 to the p... | True | CC1CCC1 | [CH3:0][CH:1]1[CH2:2][CH2:3][CH2:4]1 | C[C@@H]1CCC[C@H](C)C1 | [CH3:0][C@@H:1]1[CH2:2][CH2:3][CH2:4][C@H:5]([CH3:6])[CH2:7]1 | [[], []] | [[], [['C3 alkane', 1, [[0, 1, 7]]]]] | [] | {'C3 alkane ([CH3:0][CH:1][CH2:7])': [[1, 2, 'target molecule'], [7, 1, 'target molecule']]} | 52.94 | 56.13 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | C[C@@H]1CCC[C@H](C)C1 | C[C@@H]1CCC[C@H](C)C1 | CC1CCC1 | CC1CCC1 | ["CC1CCC1","C[C@@H]1CCC[C@H](C)C1"] | valid | 0 | fgbench | fgbench/train.parquet | 56,523 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][C:4]#[N:5], its label for the property of Isotropic polarizability (unit: Bohr^3) is 58.57.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by connecting its position 0 to the position 0 ... | True | CCCCC#N | [CH3:0][CH2:1][CH2:2][CH2:3][C:4]#[N:5] | CCCCCC#N | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5]#[N:6] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | 58.57 | 65.18 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | CCCCCC#N | CCCCCC#N | CCCCC#N | CCCCC#N | ["CCCCC#N","CCCCCC#N"] | valid | 0 | fgbench | fgbench/train.parquet | 56,634 | 1 |
For a molecule whose SMILES with atom number is [CH:0]1=[N:1][CH2:2][CH2:3][CH2:4][O:5]1, its label for the property of Isotropic polarizability (unit: Bohr^3) is 53.19.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH2:2][CH2:3]) by connecting its position 2 to the pos... | False | C1=NCCCO1 | [CH:0]1=[N:1][CH2:2][CH2:3][CH2:4][O:5]1 | C1=N/CCCCCO/1 | [CH:0]1=[N:1]/[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7]/1 | [[], []] | [[], [['C2 alkane', 1, [[2, 3]]]]] | [] | {'C2 alkane ([CH2:2][CH2:3])': [[2, 1, 'target molecule'], [3, 2, 'target molecule']]} | 53.19 | 53.04 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | C1=N/CCCCCO/1 | C1=N/CCCCCO/1 | C1=NCCCO1 | C1=NCCCO1 | ["C1=NCCCO1","C1=N/CCCCCO/1"] | valid | 0 | fgbench | fgbench/train.parquet | 56,739 | 1 |
For a molecule whose SMILES with atom number is [CH:0]#[C:1][C:2]1([OH:3])[CH2:4][CH2:5][CH2:6]1, its label for the property of Isotropic polarizability (unit: Bohr^3) is 62.67.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH2:4]) by connecting its position 4 to the po... | False | C#CC1(O)CCC1 | [CH:0]#[C:1][C:2]1([OH:3])[CH2:4][CH2:5][CH2:6]1 | C#CC1(O)CCCC1 | [CH:0]#[C:1][C:2]1([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7]1 | [[], []] | [[], [['C1 alkane', 1, [[4]]]]] | [] | {'C1 alkane ([CH2:4])': [[4, 2, 'target molecule'], [4, 4, 'target molecule']]} | 62.67 | 62.0 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | C#CC1(O)CCCC1 | C#CC1(O)CCCC1 | C#CC1(O)CCC1 | C#CC1(O)CCC1 | ["C#CC1(O)CCC1","C#CC1(O)CCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 56,848 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][C:1]1([CH2:2][CH2:3][OH:4])[CH2:5][CH2:6]1, its label for the property of Isotropic polarizability (unit: Bohr^3) is 57.47.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH2:5][CH2:6]) by connecting its position 5 ... | True | CC1(CCO)CC1 | [CH3:0][C:1]1([CH2:2][CH2:3][OH:4])[CH2:5][CH2:6]1 | CC1(CCO)CCCC1 | [CH3:0][C:1]1([CH2:2][CH2:3][OH:4])[CH2:5][CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C2 alkane', 1, [[5, 6]]]]] | [] | {'C2 alkane ([CH2:5][CH2:6])': [[5, 1, 'target molecule'], [6, 6, 'target molecule']]} | 57.47 | 61.77 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | CC1(CCO)CCCC1 | CC1(CCO)CCCC1 | CC1(CCO)CC1 | CC1(CCO)CC1 | ["CC1(CCO)CC1","CC1(CCO)CCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 56,887 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][C:1]1=[CH:2][CH2:3][O:4][CH2:5][CH2:6]1, its label for the property of Isotropic polarizability (unit: Bohr^3) is 57.07.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH2:5]) by connecting its position 5 to the pos... | False | CC1=CCOCC1 | [CH3:0][C:1]1=[CH:2][CH2:3][O:4][CH2:5][CH2:6]1 | CC1=CCOCCC1 | [CH3:0][C:1]1=[CH:2][CH2:3][O:4][CH2:5][CH2:6][CH2:7]1 | [[], []] | [[], [['C1 alkane', 1, [[5]]]]] | [] | {'C1 alkane ([CH2:5])': [[5, 4, 'target molecule'], [5, 5, 'target molecule']]} | 57.07 | 46.62 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | CC1=CCOCCC1 | CC1=CCOCCC1 | CC1=CCOCC1 | CC1=CCOCC1 | ["CC1=CCOCC1","CC1=CCOCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 57,005 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][C@@:1]12[CH2:2][CH2:3][CH2:4][C@@H:5]1[CH2:6]2, its label for the property of Isotropic polarizability (unit: Bohr^3) is 64.28.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH2:2][CH2:3]) by connecting its positio... | False | C[C@@]12CCC[C@@H]1C2 | [CH3:0][C@@:1]12[CH2:2][CH2:3][CH2:4][C@@H:5]1[CH2:6]2 | C[C@@]12CCCCC[C@@H]1C2 | [CH3:0][C@@:1]12[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C@@H:7]1[CH2:8]2 | [[], []] | [[], [['C2 alkane', 1, [[2, 3]]]]] | [] | {'C2 alkane ([CH2:2][CH2:3])': [[2, 1, 'target molecule'], [3, 2, 'target molecule']]} | 64.28 | 31.83 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | C[C@@]12CCCCC[C@@H]1C2 | C[C@@]12CCCCC[C@@H]1C2 | C[C@@]12CCC[C@@H]1C2 | C[C@@]12CCC[C@@H]1C2 | ["C[C@@]12CCC[C@@H]1C2","C[C@@]12CCCCC[C@@H]1C2"] | valid | 0 | fgbench | fgbench/train.parquet | 57,066 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][O:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6]1, its label for the property of Isotropic polarizability (unit: Bohr^3) is 57.62.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH2:4][CH2:5]) by connecting its position 4 to... | True | COCC1CCC1 | [CH3:0][O:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6]1 | COCC1CCCCC1 | [CH3:0][O:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C2 alkane', 1, [[4, 5]]]]] | [] | {'C2 alkane ([CH2:4][CH2:5])': [[4, 3, 'target molecule'], [5, 4, 'target molecule']]} | 57.62 | 63.61 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | COCC1CCCCC1 | COCC1CCCCC1 | COCC1CCC1 | COCC1CCC1 | ["COCC1CCC1","COCC1CCCCC1"] | valid | 0 | fgbench | fgbench/train.parquet | 57,087 | 1 |
For a molecule whose SMILES with atom number is [OH:0][C@:1]12[CH2:2][C@@H:3]3[C@H:4]1[CH2:5][C@H:6]23, its label for the property of Isotropic polarizability (unit: Bohr^3) is 58.91.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH2:6]) by connecting its position 6 to ... | True | O[C@]12C[C@@H]3[C@H]1C[C@@H]32 | [OH:0][C@:1]12[CH2:2][C@@H:3]3[C@H:4]1[CH2:5][C@H:6]23 | O[C@]12C[C@@H]3[C@H]1CC[C@@H]32 | [OH:0][C@:1]12[CH2:2][C@@H:3]3[C@H:4]1[CH2:5][CH2:6][C@H:7]23 | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH2:6])': [[6, 5, 'target molecule'], [6, 4, 'target molecule']]} | 58.91 | 59.44 | Isotropic polarizability (unit: Bohr^3) | single_bool_regression | qm9 | 1 | train | O[C@]12C[C@@H]3[C@H]1CC[C@@H]32 | O[C@]12C[C@@H]3[C@H]1CC[C@@H]32 | O[C@]12C[C@@H]3[C@H]1C[C@@H]32 | O[C@]12C[C@@H]3[C@H]1C[C@@H]32 | ["O[C@]12C[C@@H]3[C@H]1C[C@@H]32","O[C@]12C[C@@H]3[C@H]1CC[C@@H]32"] | valid | 0 | fgbench | fgbench/train.parquet | 57,129 | 1 |
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FGBench functional-group molecular reasoning
FGBench pairs reference and target molecules with functional-group comparison questions, reference answers, and source property labels. The release's training and test files are the train and test parts.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-fgbench", "default")
Where the data comes from
- Original data: https://huggingface.co/datasets/xuan-liu/FGBench
- Original study: FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models (NeurIPS 2025)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
default |
train, test | 625,936 | none |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Files and modalities
| Modality | Where | Content |
|---|---|---|
| text | question, answer |
Question and answer text for each functional-group comparison. |
Data quality
- all structures readable: All 625,936 SMILES were read with RDKit.
- 11.7% undefined stereo: 11.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 53 molecules in two sets: The source divides the data into train (618,790 rows), test (7,146 rows). Use this division to compare with published results. 53 molecules are in more than one set, which makes test scores look better; remove them from the test set.
Dataset notes
- Labels are derived from MoleculeNet datasets, including QM9; these are not new independent property measurements.
- Generated question templates and molecular pair selection can create additional leakage beyond molecule-level overlap.
- A property difference does not establish a causal effect of a functional group.
License
mit
Citation
Cite the original study and data source:
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