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[{"from": "human", "value": "Write a possible SMILES of given compound. -> p-Cresol\n"}, {"from": "gpt", "value": " Cc1ccc(O)cc1\n"}] |
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> 2-Methy-2-Butene\n"}, {"from": "gpt", "value": " [C][C][=C][Branch1][C][C][C]\n"}] |
[{"from": "human", "value": "Write water solubility of given SMILES in room temperature. -> CCC(O)(CC)CC\n"}, {"from": "gpt", "value": " 0.14125375446227545 mol/L\n"}] |
[{"from": "human", "value": "Given compound, write its potential SMILES. -> alloxantin\n"}, {"from": "gpt", "value": " C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O)\n"}] |
[{"from": "human", "value": "What is InChI of given compound? -> DDD\n"}, {"from": "gpt", "value": " InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H\n"}] |
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> 1,2,4,5-Tetrabromobenzene\n"}, {"from": "gpt", "value": " [Br][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br]\n"}] |
[{"from": "human", "value": "Given compound, write its InChI. -> 2,4,6-Trimethylphenol\n"}, {"from": "gpt", "value": " InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3\n"}] |
[{"from": "human", "value": "Given compound, write its InChI. -> Tetrachloromethane\n"}, {"from": "gpt", "value": " InChI=1S/CCl4/c2-1(3,4)5\n"}] |
[{"from": "human", "value": "What is compound of given SELFIES? -> [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P]\n"}, {"from": "gpt", "value": " Phenmedipham\n"}] |
[{"from": "human", "value": "What is aqueous solubility expressed as a logarithm in mol/L of given InChI in 25 \u00b0C? -> InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2\n"}, {"from": "gpt", "value": " -0.41\n"}] |
[{"from": "human", "value": "Write InChI of given compound. -> Etomidate\n"}, {"from": "gpt", "value": " InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3\n"}] |
[{"from": "human", "value": "Given SMILES, write its compound. -> O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C\n"}, {"from": "gpt", "value": " 5,5-Diisopropylbarbital\n"}] |
[{"from": "human", "value": "Write aqueous solubility of given SELFIES in 25 \u00b0C. -> [C][Br]\n"}, {"from": "gpt", "value": " 0.16218100973589297 mol/L\n"}] |
[{"from": "human", "value": "What is aqueous solubility of given InChI in room temperature? -> InChI=1S/C21H22N2O4/c1-2-3-14-18(24)27-15-23-19(25)21(22-20(23)26,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,22,26)\n"}, {"from": "gpt", "value": " 2.0989398836235246e-05 mol/L\n"}] |
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2,2-Dimethylbutane\n"}, {"from": "gpt", "value": " [C][C][C][Branch1][C][C][Branch1][C][C][C]\n"}] |
[{"from": "human", "value": "Given SMILES, write its compound. -> CCCCC(CC)C=O\n"}, {"from": "gpt", "value": " 2-Ethylhexanal\n"}] |
[{"from": "human", "value": "Given InChI, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3\n"}, {"from": "gpt", "value": " -2.44\n"}] |
[{"from": "human", "value": "Write InChI of given compound. -> Butanethiol \n"}, {"from": "gpt", "value": " InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3\n"}] |
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> Benzocaine\n"}, {"from": "gpt", "value": " [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]\n"}] |
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> Xipamide\n"}, {"from": "gpt", "value": " [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O]\n"}] |
[{"from": "human", "value": "What is compound of given SMILES? -> O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3\n"}, {"from": "gpt", "value": " Piperine\n"}] |
[{"from": "human", "value": "Write compound of given SMILES. -> CC(C)CCOC(=O)C\n"}, {"from": "gpt", "value": " Isopentyl acetate\n"}] |
[{"from": "human", "value": "Given SMILES, write its compound. -> CNC(=O)Oc1ccccc1OC(C)C\n"}, {"from": "gpt", "value": " Propoxur\n"}] |
[{"from": "human", "value": "What is compound of given SMILES? -> CCNc1nc(NC(C)(C)C)nc(OC)n1\n"}, {"from": "gpt", "value": " Terbumeton\n"}] |
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H\n"}, {"from": "gpt", "value": " Heptachlor\n"}] |
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2\n"}, {"from": "gpt", "value": " Benzylchloride\n"}] |
[{"from": "human", "value": "Given InChI, write its aqueous solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3\n"}, {"from": "gpt", "value": " -5.19\n"}] |
[{"from": "human", "value": "Write water solubility expressed as a logarithm in mol/L of given SMILES in room temperature. -> CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO\n"}, {"from": "gpt", "value": " -3.45\n"}] |
[{"from": "human", "value": "Given SMILES, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> CC1(C)C2CCC1(C)C(=O)C2\n"}, {"from": "gpt", "value": " -1.96\n"}] |
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2,2-Dimethyl-1-butanol\n"}, {"from": "gpt", "value": " [C][C][C][Branch1][C][C][Branch1][C][C][C][O]\n"}] |
[{"from": "human", "value": "Given SELFIES, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> [O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]\n"}, {"from": "gpt", "value": " -0.17\n"}] |
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2-Hexanone\n"}, {"from": "gpt", "value": " [C][C][C][C][C][=Branch1][C][=O][C]\n"}] |
[{"from": "human", "value": "What will be SMILES of given compound? -> 1,3,5-Trichlorobenzene\n"}, {"from": "gpt", "value": " Clc1cc(Cl)cc(Cl)c1\n"}] |
[{"from": "human", "value": "Given InChI, write its water solubility expressed as a logarithm in mol/L in room temperature. -> InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)\n"}, {"from": "gpt", "value": " -4.7\n"}] |
[{"from": "human", "value": "Given InChI, write its water solubility in room temperature. -> InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)\n"}, {"from": "gpt", "value": " 0.016982436524617443 mol/L\n"}] |
[{"from": "human", "value": "Given InChI, write its water solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H\n"}, {"from": "gpt", "value": " -0.7\n"}] |
[{"from": "human", "value": "What is compound of given SELFIES? -> [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]\n"}, {"from": "gpt", "value": " Chloropham\n"}] |
[{"from": "human", "value": "Given SMILES, write its compound. -> COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl\n"}, {"from": "gpt", "value": " Iodofenphos\n"}] |
[{"from": "human", "value": "Write water solubility expressed as a logarithm in mol/L of given compound in 25 \u00b0C. -> 2,4-Dinitrotoluene\n"}, {"from": "gpt", "value": " -2.82\n"}] |
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given InChI in 25 \u00b0C? -> InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3\n"}, {"from": "gpt", "value": " -3.364\n"}] |
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> Benznidazole\n"}, {"from": "gpt", "value": " [O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N][=Branch1][C][=O][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]\n"}] |
[{"from": "human", "value": "Write compound of given SMILES. -> CCCCS\n"}, {"from": "gpt", "value": " Butanethiol \n"}] |
[{"from": "human", "value": "What is water solubility of given compound in room temperature? -> oryzalin\n"}, {"from": "gpt", "value": " 6.9183097091893625e-06 mol/L\n"}] |
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SELFIES in 25 \u00b0C? -> [O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]\n"}, {"from": "gpt", "value": " -2.766\n"}] |
[{"from": "human", "value": "What is InChI of given compound? -> Chloroxuron\n"}, {"from": "gpt", "value": " InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)\n"}] |
[{"from": "human", "value": "Given InChI, write its aqueous solubility in room temperature. -> InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3\n"}, {"from": "gpt", "value": " 0.0044668359215096305 mol/L\n"}] |
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SMILES in 25 \u00b0C? -> CCN(CC)c1nc(Cl)nc(n1)N(CC)CC\n"}, {"from": "gpt", "value": " -4.4110000000000005\n"}] |
[{"from": "human", "value": "Given compound, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> Triethyl phosphate\n"}, {"from": "gpt", "value": " 0.43\n"}] |
[{"from": "human", "value": "What is compound of given SELFIES? -> [C][C][C][Cl]\n"}, {"from": "gpt", "value": " 1-Chloropropane\n"}] |
[{"from": "human", "value": "What is compound of given SELFIES? -> [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][#N]\n"}, {"from": "gpt", "value": " Trichloroacetonitrile\n"}] |
[{"from": "human", "value": "Given SMILES, write its compound. -> c1ccccc1C(O)c2ccccc2\n"}, {"from": "gpt", "value": " benzhydrol\n"}] |
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> Phenanthrene\n"}, {"from": "gpt", "value": " [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]\n"}] |
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SELFIES in 25 \u00b0C? -> [C][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]\n"}, {"from": "gpt", "value": " -3.8\n"}] |
[{"from": "human", "value": "What is aqueous solubility of given SELFIES in 25 \u00b0C? -> [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]\n"}, {"from": "gpt", "value": " 1e-05 mol/L\n"}] |
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> 1-Bromohexane\n"}, {"from": "gpt", "value": " [C][C][C][C][C][C][Br]\n"}] |
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SMILES in 25 \u00b0C? -> Oc1c(Cl)cc(Cl)cc1Cl\n"}, {"from": "gpt", "value": " -2.34\n"}] |
[{"from": "human", "value": "What is InChI of given compound? -> Pyrazon\n"}, {"from": "gpt", "value": " InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2\n"}] |
[{"from": "human", "value": "Write compound of given SELFIES. -> [O][C][C][C][C][=C]\n"}, {"from": "gpt", "value": " 4-Pentene-1-ol\n"}] |
[{"from": "human", "value": "Given SMILES, write its compound. -> ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl\n"}, {"from": "gpt", "value": " Aldrin\n"}] |
[{"from": "human", "value": "Given compound, write its potential SMILES. -> Phenylmethanol\n"}, {"from": "gpt", "value": " OCc1ccccc1\n"}] |
[{"from": "human", "value": "Given compound, write its water solubility in room temperature. -> Neburon\n"}, {"from": "gpt", "value": " 1.698243652461746e-05 mol/L\n"}] |
[{"from": "human", "value": "Given compound, write its potential SMILES. -> m-Nitrophenol\n"}, {"from": "gpt", "value": " Oc1cccc(c1)N(=O)=O\n"}] |
[{"from": "human", "value": "What is compound of given SELFIES? -> [O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][C]\n"}, {"from": "gpt", "value": " Pentobarbital\n"}] |
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2-Methylpentane\n"}, {"from": "gpt", "value": " [C][C][C][C][Branch1][C][C][C]\n"}] |
[{"from": "human", "value": "What is water solubility of given compound in 25 \u00b0C? -> Mefluidide\n"}, {"from": "gpt", "value": " 0.0005754399373371566 mol/L\n"}] |
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given InChI in room temperature. -> InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3\n"}, {"from": "gpt", "value": " -0.8\n"}] |
[{"from": "human", "value": "Write aqueous solubility of given InChI in room temperature. -> InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3\n"}, {"from": "gpt", "value": " 3.311311214825911 mol/L\n"}] |
[{"from": "human", "value": "Write aqueous solubility of given compound in room temperature. -> Isobutylbenzene\n"}, {"from": "gpt", "value": " 7.585775750291836e-05 mol/L\n"}] |
[{"from": "human", "value": "Write water solubility of given compound in 25 \u00b0C. -> Isofenphos\n"}, {"from": "gpt", "value": " 6.397348354826482e-05 mol/L\n"}] |
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> 3-Methyl-2-pentanol\n"}, {"from": "gpt", "value": " [C][C][C][Branch1][C][C][C][C][O]\n"}] |
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> 9-Methylanthracene\n"}, {"from": "gpt", "value": " [C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]\n"}] |
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given SMILES in room temperature. -> ClCC\n"}, {"from": "gpt", "value": " -1.06\n"}] |
[{"from": "human", "value": "Given compound, write its aqueous solubility in room temperature. -> Propyl formate\n"}, {"from": "gpt", "value": " 0.32359365692962827 mol/L\n"}] |
[{"from": "human", "value": "Write compound of given SELFIES. -> [C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]\n"}, {"from": "gpt", "value": " Napthalene\n"}] |
[{"from": "human", "value": "Write a possible SMILES of given compound. -> 5-Ethyl-5-(3-methylbutyl)barbital\n"}, {"from": "gpt", "value": " O=C1NC(=O)NC(=O)C1(CC)CCC(C)C\n"}] |
[{"from": "human", "value": "Write water solubility of given compound in 25 \u00b0C. -> Cycloheptene\n"}, {"from": "gpt", "value": " 0.0006606934480075957 mol/L\n"}] |
[{"from": "human", "value": "What is compound of given InChI? -> InChI=1S/C15H15ClN4O6S/c1-3-26-14(22)10-6-4-5-7-11(10)27(23,24)19-20(9-21)15-17-12(16)8-13(18-15)25-2/h4-9,19H,3H2,1-2H3\n"}, {"from": "gpt", "value": " Chlorimuron-ethyl (ph 7)\n"}] |
[{"from": "human", "value": "What is compound of given InChI? -> InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3\n"}, {"from": "gpt", "value": " Tetrafluthrin\n"}] |
[{"from": "human", "value": "What is InChI of given compound? -> Pteridine\n"}, {"from": "gpt", "value": " InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H\n"}] |
[{"from": "human", "value": "Given compound, write its potential SMILES. -> benzhydrol\n"}, {"from": "gpt", "value": " c1ccccc1C(O)c2ccccc2\n"}] |
[{"from": "human", "value": "Write a possible SMILES of given compound. -> Barbital\n"}, {"from": "gpt", "value": " O=C1NC(=O)NC(=O)C1(CC)CC\n"}] |
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> borneol\n"}, {"from": "gpt", "value": " [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2]\n"}] |
[{"from": "human", "value": "Write InChI of given compound. -> Iodobenzene\n"}, {"from": "gpt", "value": " InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H\n"}] |
[{"from": "human", "value": "Write water solubility expressed as a logarithm in mol/L of given SELFIES in room temperature. -> [C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1]\n"}, {"from": "gpt", "value": " 0.45\n"}] |
[{"from": "human", "value": "What is compound of given SMILES? -> O=C1CCCN1\n"}, {"from": "gpt", "value": " 2-pyrrolidone\n"}] |
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SELFIES in room temperature? -> [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C]\n"}, {"from": "gpt", "value": " -0.67\n"}] |
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given InChI in room temperature? -> InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)\n"}, {"from": "gpt", "value": " -2.369\n"}] |
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given InChI in 25 \u00b0C. -> InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)\n"}, {"from": "gpt", "value": " -4.1\n"}] |
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H\n"}, {"from": "gpt", "value": " benzhydrol\n"}] |
[{"from": "human", "value": "Write compound of given InChI. -> InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3\n"}, {"from": "gpt", "value": " Tetradecane\n"}] |
[{"from": "human", "value": "Write InChI of given compound. -> Propyne\n"}, {"from": "gpt", "value": " InChI=1S/C3H4/c1-3-2/h1H,2H3\n"}] |
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2\n"}, {"from": "gpt", "value": " Sorbitol\n"}] |
[{"from": "human", "value": "What is InChI of given compound? -> Glafenine\n"}, {"from": "gpt", "value": " InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)\n"}] |
[{"from": "human", "value": "Given InChI, write its water solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2\n"}, {"from": "gpt", "value": " -1.68\n"}] |
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given compound in room temperature. -> 3-Chloroanisole\n"}, {"from": "gpt", "value": " -2.78\n"}] |
[{"from": "human", "value": "Write compound of given SELFIES. -> [O][=N][=Branch1][C][=O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O]\n"}, {"from": "gpt", "value": " 1,3,5-Trinitrobenzene\n"}] |
[{"from": "human", "value": "Given SMILES, write its compound. -> CCCCCl\n"}, {"from": "gpt", "value": " 1-Chlorobutane\n"}] |
[{"from": "human", "value": "Write InChI of given compound. -> Propionaldehyde\n"}, {"from": "gpt", "value": " InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3\n"}] |
[{"from": "human", "value": "Given InChI, write its aqueous solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)\n"}, {"from": "gpt", "value": " -3.924\n"}] |
[{"from": "human", "value": "Write aqueous solubility of given InChI in 25 \u00b0C. -> InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3\n"}, {"from": "gpt", "value": " 0.01 mol/L\n"}] |
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Application of Self-Evolving AI Agents in Chemical Research: A Novel Intelligent Assistance System 🧪🤖
🧬 Paper | 🔬 Blog Post | 📊 Data
This project involves fine-tuning open-source large language models with chemical science data, evaluated using a specialized automated scoring system. The resulting chemical intelligent assistant system utilizes the fine-tuned Mistral Nemo model and can flexibly incorporate various advanced models. It integrates chemistry-specific features like molecular visualization and literature retrieval, while also possessing autonomous evolution capabilities through knowledge accumulation, skill acquisition, and collaborative mechanisms. This approach enables continuous optimization of the system's professional abilities and interaction quality, overcoming limitations of traditional static AI systems in the chemistry domain.
🌟 Key Features
Fine-tuning Large Language Models Based on Chemistry Domain Data
- Utilizing collected and curated chemistry instruction data
- Fine-tuning mainstream open-source large language models
- Developing a specialized automatic scoring system for the chemistry domain
Innovative Chemical Intelligent Assistant System Design
- Using the fine-tuned Mistral Nemo model as one of the primary models
- Incorporating mechanisms for flexible invocation of various advanced models
- Continuously leveraging the latest AI capabilities, considering the rapid iteration of large language models
Deep Integration of Chemistry Expertise and Requirements
- Integrating professional functions such as molecular visualization, SMILES string processing, and chemical literature retrieval
- Significantly enhancing the system's practical value in chemical research and applications
Autonomous Evolution Capability
- Through knowledge accumulation, skill acquisition, performance evaluation, and collective collaboration mechanisms
- Continuously optimizing professional capabilities and interaction quality
- Breaking through the inherent static limitations of traditional AI systems
📋 Requirements
Installation
# Create and activate a new conda environment
conda create -n gvim python=3.9.19
conda activate gvim
# Install required packages
pip install -r requirements.txt
citation
{ "name": "Kangyong Ma", "affiliation": { "institution": "College of Physics and Electronic Information Engineering, Zhejiang Normal University", "city": "Jinhua City", "postalCode": "321000", "country": "China" "DOI":"10.26434/chemrxiv-2024-6tv8c" }, "email": [ "kangyongma@outlook.com", "kangyongma@gmail.com" ] }
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