Datasets:
dataset stringclasses 1
value | agent_ref dict | responses_create_params dict | expected_answer float64 -8.39 3.47k | answer_type stringclasses 2
values | output_regex stringclasses 29
values | property stringclasses 138
values | method stringclasses 1
value | question_license stringclasses 2
values | metadata dict | question_family stringclasses 5
values | match unknown |
|---|---|---|---|---|---|---|---|---|---|---|---|
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED of this molecule.\n\nCOc1cc2c(cc1O)CN(C(=O)C(C)C)CC2\n\nProvide your final answer as '<Answer: floating_point_number>', where floating_point_number is the answer. The final result should be a single floating point number."
}
]
} | 0.871091 | float | <?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "75b5d882057e192ad8c83c1b752fcbc3",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL488878"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the QED score for this compound.\n\nCCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1\n\nConclude your response with \"**Final answer is: floating_point_number**\", where floating_point_number is the answer. The final result should be a single ... | 0.528271 | float | \*{0,2}Final answer is:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "e2e6fff1f389101b8ee31f2a04e4530f",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1350496"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the QED score of the following SMILES.\n\nCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccs2)CCCC1\n\nYour final answer must be enclosed in double parentheses. Do not modify the required answer format with any markdown, code fences, quotes, commentary or extra te... | 0.576485 | float | \(\(\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "0fd05ee7e9f9d976cebbc8376a368b0a",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL430887"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) of the compound below? Tell me as a decimal number.\n\nCC(OC1=CC(=O)CCC1)C(=O)c1ccccc1\n\nPlace the final answer within \\boxed{}. Do not modify the required answer format with any markdown, c... | 0.764743 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "db0d24cd3cb0ac16da6c2e4504918418",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1566727"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) of the compound below.\n\nCOc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1\n\nEnd with \"ANSWER IS floating_point_number\" on a new line, where floating_point_number is the final answer. The final result should be a s... | 0.658872 | float | ANSWER IS\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "4cbfe38a3ba085de654ddb1aa0775398",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1555413"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted QED score for this compound?\n\nC[C@H]1[C@@H](OCCNCCCn2ccnc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3\n\nEnd with the answer wrapped like this: <<floating_point_number>>. The final result should be a single floating point nu... | 0.496694 | float | <<\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "7f34b6726cdc69c0dd6aaafabb7f6094",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2079040"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) of this molecule.\n\nO=[N+]([O-])c1ccc(N2CCN(C(=S)N/N=C\\c3ccc4ccccc4n3)CC2)cc1\n\nEnd your response with [Answer: floating_point_number], where floating_point_number is the final answer. The final resu... | 0.300196 | float | \[?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ddab1b93eea1a369c5fd40d4086bae2f",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4448539"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the quantitative estimate of drug-likeness (QED) for the following molecule. Give a numeric value.\n\nO=C(N/N=C/c1ccc(Cl)cc1Cl)c1cnccn1\n\nConclude your response with: Correct Answer >> floating_point_number. The final result should be a single floa... | 0.698652 | float | Correct Answer >>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ea74aa4412a07674964f56b9632d46c8",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2311868"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted QED of the compound below? Tell me as a decimal number.\n\nCn1cc(Nc2nccc(-c3ccc4c(c3)CCN(CC(C)(C)O)CC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1\n\nPlace your final answer within double angle brackets at the end of your response: <<floating_point_nu... | 0.307722 | float | <<\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "c35442af3bc6cb06a597a367115406f6",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5959304"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) for the molecule shown. Tell me as a decimal number.\n\nCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1sccc1Br\n\nPlace your final answer within double angle brackets at the end of your response: <<floating_point_num... | 0.498902 | float | <<\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "d528ecc6302e4803671e9ed83d3918a6",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL114476"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED of the compound below. Tell me as a decimal number.\n\nCc1n[nH]c(C)c1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2Oc1cnccn1\n\nProvide the final answer at the end of your response in this exact format: Final Answer -> floating_point_number. Do not mo... | 0.878427 | float | Final Answer\s*->\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "a701a8dadbd53e4409e0a9c2ff2546ea",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4850107"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED for this compound?\n\nC=C(C)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1\n\nEnd your response with the answer in the format: Answer Value: {floating_point_number}. The final result should be a single floating point number."
}
]
} | 0.748233 | float | Answer Value:\s*\*{0,2}\{?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "23c0af667177b5ac948bf909e78f6e11",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1802031"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) of the following SMILES?\n\nCc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3cccc(Cl)c3Cl)cc2)O4)c(C)o1\n\nConclude your response with \"**Final an... | 0.129346 | float | \*{0,2}Final answer is:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "de25372a82f955ee16067346ff353a9f",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3950460"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) for this compound.\n\nCOc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1\n\nProvide the answer at the end, enclosed in single angle brackets: <floating_point_number>. The final result should ... | 0.543427 | float | <\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)\*{0,2}\s*> | qed | direct | CC-BY-SA-4.0 | {
"uuid": "e03161402556e0948676c179a33d14ad",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1392172"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the QED for the following molecule.\n\nO=S(=O)(c1cccc(F)c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1\n\nYour final answer must be enclosed in double curly braces. Do not modify the required answer format with any markdown, code fences, quotes, commentary or ... | 0.46623 | float | \{\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ecaa5a08d3a3360995bc184cf2695f94",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1515820"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the quantitative estimate of drug-likeness (QED) for the molecule shown.\n\nCOc1ccc2cc(-c3cccnc3)ccc2c1Cl\n\nThe final answer must be placed in a box using the \\boxed{} format. Do not modify the required answer format with any markdown, code fences... | 0.680116 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "d2c7352f92f8af96922a7becf09c9173",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL197576"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) of the compound below. Give a numeric value.\n\nCNC(=O)c1cnncc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1\n\nAt the conclusion of your response, provide the final answer in the format: ## Answer: floating_point_nu... | 0.636054 | float | #{0,2}\s*Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "a82182a823987e56a264b70e3a7cf6eb",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5606179"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED for the molecule shown.\n\nCc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1nc2ccccc2s1\n\nEnd your response with [Answer: floating_point_number], where floating_point_number is the final answer. The final result should be a single floating point number."
... | 0.423941 | float | \[?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "f4704f0ad994f4285791a325f348808f",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4564823"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED score for the following molecule. Tell me as a decimal number.\n\nCC(=O)N1CCC(C#N)(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1\n\nPlace your final answer within double angle brackets at the end of your response: <<floating_point_number>... | 0.643145 | float | <<\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "4b78d396c5b5815e439cccb2c31d4db7",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5882316"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) of the compound below? Give a numeric value.\n\nCN(CCOc1ccc(CC(Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1\n\nConclude your response with \"**Final answer is: floating_point_number**\"... | 0.205839 | float | \*{0,2}Final answer is:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "46f7ec2706f818bbd6c6c4bb20807ca1",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL146123"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) for the following molecule? Tell me as a decimal number.\n\nCc1ccc(Cl)cc1-n1c(CCC(=O)O)ccc1-c1cccs1\n\nEnd your response with Final Answer: ||floating_point_number||, where floating_point_numb... | 0.69145 | float | Final Answer:\s*\*{0,2}\|{0,2}\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "2a8f0c0a1e8b96ea19d91e11b63ed3ec",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1322610"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) of the compound below? Give a numeric value.\n\nCN(CCCCCNC(=O)/C=N/O)Cc1ccccc1\n\nEnd your response with [Answer: floating_point_number], where floating_point_number is the final answer. The f... | 0.313305 | float | \[?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "74b3645fe756c0aa3c55923b5b67afac",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3209103"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED score of the following SMILES.\n\nC#CCNC/C=C/c1ccc(O)c(OC)c1\n\nProvide the answer at the end, enclosed in single angle brackets: <floating_point_number>. The final result should be a single floating point number."
}
]
} | 0.581643 | float | <\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)\*{0,2}\s*> | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ed54b8969b2a35bfa963b28a5954c5cb",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5077905"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the quantitative estimate of drug-likeness (QED) for this compound. Tell me as a decimal number.\n\nClc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1\n\nConclude your response with: Correct Answer >> floating_point_number. The final result should be a single fl... | 0.713342 | float | Correct Answer >>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "8248dede0cfca6d225e4b7019ed877a4",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1256765"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED of this molecule. Give a numeric value.\n\nCc1nc(O)c2c(cc(-c3ccc(F)nc3F)c3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C\n\nPlace your final answer at the end of your response, enclosed within XML-style tags as follows: `<final_answer>your answer here</fina... | 0.265653 | float | <final_answer>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ca90fac3e59672d940be68bcf1fa46e9",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL26625"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted QED of this molecule?\n\nCOc1cc2c3c(n(CCCCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2\n\nYour final answer should be on a new line as 'Final value is: floating_point_number'. The final result should be a single floating point number."
}
]... | 0.443906 | float | Final value is:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "77afa6c3a3c491dcabd534c79e1f4b9b",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL141212"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED of this molecule?\n\nCC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)O\n\nAt the end of your response, state the answer in the following format: 'Correct answer is floating_point_number'. The final result should be a single floating point number."
}
]... | 0.621849 | float | Correct answer is\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "47ab947293caac299e94e957397c007a",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1222169"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted QED score of the following SMILES?\n\nCC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(O[11CH3])cc2)cc1)C(=O)O\n\nFor the final answer, put 'The answer is: |floating_point_number|' at the end, where floating_point_number is the answer. The final ... | 0.61964 | float | The answer is:\s*\*{0,2}\|?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "81bcb2cdc9c30a2cae876c5211636720",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2311189"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED score for this compound.\n\nC[C@@]1(c2cc(CNC34CC(C3)C4)c(F)cc2F)CCSC(N)=N1\n\nEnd your response with Final Answer: ||floating_point_number||, where floating_point_number is the final answer. Do not modify the required answer format with any ... | 0.88645 | float | Final Answer:\s*\*{0,2}\|{0,2}\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "e5470866447b4f2b8876f7b655b1930c",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4102593"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) for the molecule shown. Tell me as a decimal number.\n\nCc1nc(C[P+](c2cccs2)(c2cccs2)c2cccs2)c(C[P+](c2cccs2)(c2cccs2)c2cccs2)c2c1OC(C)(C)OC2\n\nProvide the answer at the end, enclosed in single angle b... | 0.130215 | float | <\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)\*{0,2}\s*> | qed | direct | CC-BY-SA-4.0 | {
"uuid": "c5814da53cd11fbcc045281f34128370",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3140005"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the quantitative estimate of drug-likeness (QED) for the molecule shown? Give a numeric value.\n\nCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)CC(C)(C)C)C(=O)N2c1cccc(Cl)c1\n\nAt the end of your response, provide the final answer in the format: Final answer: (f... | 0.626061 | float | Final answer:\s*\*{0,2}\(?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "7a885ff438cd7eedcdec74b4ce7f9c44",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3896283"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the quantitative estimate of drug-likeness (QED) of the following SMILES?\n\nFC(F)Oc1cc(CNc2ncnc3[nH]ncc23)ccn1\n\nProvide the answer at the end, enclosed in single angle brackets: <floating_point_number>. The final result should be a single floating ... | 0.747016 | float | <\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)\*{0,2}\s*> | qed | direct | CC-BY-SA-4.0 | {
"uuid": "780219fb748ab750545753c8a974c2ca",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5309218"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) of this molecule. Tell me as a decimal number.\n\nCc1cccc(OCC2CCN(c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)cn3)CC2)c1\n\nAt the end of your response, provide the final answer in the format: Final answer: ... | 0.204975 | float | Final answer:\s*\*{0,2}\(?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "035598a2d8694a0f7d19c3085b8fb6e2",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5923692"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED score for the following molecule?\n\nCCN(CC)CCCNc1nnc(C)c(O)n1\n\nProvide your final answer at the end of the response as: Answer: *floating_point_number*, where floating_point_number is the answer. The final result should be a single floating... | 0.692248 | float | Answer:\s*\*{0,2}\*?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "f5203e9f84135bdbcd2c979c51d96e42",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1408895"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) for the following molecule?\n\nCOc1c(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12\n\nProvide your final answer as '<Answer: floating_point_number>', where ... | 0.201763 | float | <?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "f7d1cfcb75454c30efa387bc4112c101",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL260035"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) for the following molecule.\n\nC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1\n\nEnd your response with the answer in the format: Answer Value: {floating_point_number}. The final result sho... | 0.702353 | float | Answer Value:\s*\*{0,2}\{?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "2724d333b6222c8b3cc708c09bc48e5b",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL551186"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED of this molecule?\n\nCc1cc(Cl)c(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1\n\nProvide the final answer at the end of your response in this exact format: Final Answer -> floating_point_number. Do not modify the required answer format with any... | 0.419223 | float | Final Answer\s*->\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "25cacc858dc2dfb02f986c4d87284946",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4636369"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED of the following SMILES.\n\nCc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCS(=O)(=O)CC3)cc(-c3scnc3C)c2)cc1\n\nThe final answer must be placed in a box using the \\boxed{} format. Do not modify the required answer format with any markdown, code fences, quo... | 0.574499 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "e806186a2b2fc7f7f3bd5970db6c7170",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3717684"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) for the following molecule.\n\nCOc1cc2c(cc1-c1cn([C@H]3CS(=O)(=O)C[C@@H]3O)nn1)CCC2\n\nYour final answer must be enclosed in double curly braces. Do not modify the required answer format with any markdo... | 0.879649 | float | \{\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "24a94369c20ce183468ea22f002cf662",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4924221"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED of the following SMILES. Give a numeric value.\n\nCCCn1c(=O)c(C(=O)Nc2cc(C)ccn2)c(O)c2ccccc21\n\nEnd your response with Final Answer: ||floating_point_number||, where floating_point_number is the final answer. Do not modify the required answ... | 0.766132 | float | Final Answer:\s*\*{0,2}\|{0,2}\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "3f973974638582c29b1ba443acefd11b",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1453138"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED score for the following molecule. Tell me as a decimal number.\n\nCc1cccnc1[C@@H]1CCC[C@H](c2nc3ccccn3c2CCC#N)N1\n\nPlace the final answer within \\boxed{}. Do not modify the required answer format with any markdown, code fences, quotes, com... | 0.77453 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "bc21a5b9e7c41abf3b9769261362a793",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5783873"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED of this molecule. Give a numeric value.\n\nCC1(C)[C@H]2CC[C@]1(c1ccnc(-n3cnc(CCC(N)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12\n\nConclude with (Answer: floating_point_number), where floating_point_number is the final answer. The final result should be a... | 0.428236 | float | \(?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "71e7a44cd8038ec990751f104877c1e6",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5921647"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) of the following SMILES? Tell me as a decimal number.\n\nO=C(NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21)c1ccc[nH]c1=O\n\nYour final answer must be enclosed in double parentheses. Do not modify the required... | 0.688674 | float | \(\(\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "fa8267fe4f4e211b995aeba6134041f4",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5078221"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) for the molecule shown. Tell me as a decimal number.\n\nNc1ncc(-c2ccc(S(=O)(=O)N[C@@H]3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)s1\n\nProvide your final answer at the end of the response as: Answer: *floating_po... | 0.291295 | float | Answer:\s*\*{0,2}\*?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "9227f6f2bc70261ba87067a8ff426782",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5954264"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) for this compound. Tell me as a decimal number.\n\nO=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1\n\nPlace the final answer within \\boxed{}. Do not modify the required answer format with any ... | 0.510604 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "e2f1649841800016047055598ab5c681",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1370935"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED score of this molecule. Tell me as a decimal number.\n\nCS(=O)(=O)NC1CC2(CCN(CCF)CC2)Oc2ccccc21\n\nProvide the final answer at the end of your response in this exact format: Final Answer -> floating_point_number. Do not modify the required answ... | 0.907412 | float | Final Answer\s*->\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "48f155b92740accb67f47acf601ac6a6",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3557108"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED score for the molecule shown? Give a numeric value.\n\nCOc1ccc(CNC(=O)c2ccccc2)cc1OC\n\nEnd your response with Final Answer: ||floating_point_number||, where floating_point_number is the final answer. Do not modify the required answer format w... | 0.909045 | float | Final Answer:\s*\*{0,2}\|{0,2}\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "b062fbbd95a5b6f6ad820be172f42c29",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2268813"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) of the following SMILES. Tell me as a decimal number.\n\nC[S+]([O-])c1nnc(-c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)o1\n\nEnd your response with the final answer on a new line in the format: Response: floating_poin... | 0.612514 | float | Response:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "32cb8455884aa50543efdbb34aea5cbb",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL482140"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) of this molecule? Give a numeric value.\n\nCOC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)cc(C#N)nc4C)C[C@@H]3C2)C[C@@H]1C\n\nEnd your response with [Answer: floating_point_number]... | 0.496338 | float | \[?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "7cb7656ee314bf4b71c3b1efc5e00362",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1077352"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted quantitative estimate of drug-likeness (QED) of the compound below? Give a numeric value.\n\nCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)C[C@@](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@H]... | 0.077354 | float | Answer:\s*\*{0,2}\*?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "cd5e165a9a21f472d49445d8bfe1538d",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3215473"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED of this molecule.\n\nCC(=O)N1C[C@@H]2C[C@H](NC(=O)Cc3cccc(F)c3)CN2C(=O)[C@@H]1C\n\nEnd with \"ANSWER IS floating_point_number\" on a new line, where floating_point_number is the final answer. The final result should be a single floating poin... | 0.875286 | float | ANSWER IS\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "8bb1adae2d079c25d9a16f282fce3fae",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5025382"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the quantitative estimate of drug-likeness (QED) for this compound.\n\nO=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1\n\nYour final answer must be enclosed in double parentheses. Do not modify the required ans... | 0.528401 | float | \(\(\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "d7570f1b43118cec659ea63a467b70a7",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1434235"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED of the compound below? Tell me as a decimal number.\n\nCc1ccc2c3ncn(Cc4ccco4)c(O)c-3nc2c1\n\nThe final answer must be placed in a box using the \\boxed{} format. Do not modify the required answer format with any markdown, code fences, quotes, ... | 0.611738 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "a567ace251459f81fb1296abe67e747e",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1520197"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED for the molecule shown?\n\nCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(OC)c1\n\nYour final answer should be on a new line as 'Final value is: floating_point_number'. The final result should be a single floating point number."
}
... | 0.269316 | float | Final value is:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "104484002b4cbb138d9c5bd9bd5c1563",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1608016"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) for the molecule shown. Give a numeric value.\n\nCC[C@H](O)c1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O\n\nEnd your response with the answer in the format: Answer Value: {floating_point_number... | 0.604803 | float | Answer Value:\s*\*{0,2}\{?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "6b5aacc1dac5dad01ee7aeea005d0488",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5880299"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED score of the following SMILES. Give a numeric value.\n\nCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1C(N)=O)CC2\n\nPlace the final answer within \\boxed{}. Do not modify the required answer format with any markdown, code fences, ... | 0.332425 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "f727ab59caeee7e7cea28833daedf1f5",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5907454"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted QED of this molecule?\n\nO=c1oc2ccccc2cc1-c1nnc(/N=C/c2cccc(F)c2)o1\n\nConclude your response with: Correct Answer >> floating_point_number. The final result should be a single floating point number."
}
]
} | 0.420736 | float | Correct Answer >>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "222e1448dba876b5cff0fad76072ee6a",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2298221"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED score for this compound. Give a numeric value.\n\nCC(C)c1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)n1\n\nPlace the final answer at the end of your response in the format: **Answer: floating_point_num... | 0.279226 | float | \*{0,2}Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "b41c2523dc230cf3c035db43cd57453d",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1093595"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the quantitative estimate of drug-likeness (QED) for the following molecule?\n\nCc1cc(C)c(CNC(=O)c2cc(-c3ccc(CC4CCC[C@@H]4C(N)=O)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1\n\nYour final answer should be on a new line as 'Final value is: floating_point_number'. T... | 0.261127 | float | Final value is:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "feae76296e666022ff1311591e718caa",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5930656"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED of the compound below.\n\nCCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1-c1ccccc1\n\nProvide the answer at the end, enclosed in single angle brackets: <floating_point_number>. The final result should be a single floating point number."... | 0.267108 | float | <\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)\*{0,2}\s*> | qed | direct | CC-BY-SA-4.0 | {
"uuid": "807b2116871dfa00ea98ac86188baaff",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3291436"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED score of the following SMILES.\n\nO=C(O)Cc1ccc(OCCCCCOc2ccc(CC(=O)O)cc2)cc1\n\nConclude your response with: Correct Answer >> floating_point_number. The final result should be a single floating point number."
}
]
} | 0.553427 | float | Correct Answer >>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "0bc4caa793f7a5d806e4689456a7fc2f",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3325991"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the QED of the following SMILES.\n\nCOc1ncc(-c2ccn3nc(N)nc3c2)cc1NS(=O)(=O)c1ccc(F)cc1\n\nConclude your response with: Correct Answer >> floating_point_number. The final result should be a single floating point number."
}
]
} | 0.513387 | float | Correct Answer >>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "eda4cb42a62ac0755bb7d46f61c2fa2a",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2417830"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) for this compound. Tell me as a decimal number.\n\nO=C(O)/C(=C/c1ccc(O)c(O)c1)c1cc(O)c(O)cc1C(=O)O\n\nEnd your response with Final Answer: ||floating_point_number||, where floating_point_number is the... | 0.281244 | float | Final Answer:\s*\*{0,2}\|{0,2}\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "2f8678db9fd8249f23529cdc95541179",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2409229"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) of this molecule.\n\nCCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)[C@H]1CCOC1)CC2\n\nThe final answer must be placed in a box using the \\boxed{} format. Do not modify the required answer format with any ma... | 0.674289 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "dcbc5cd99d85f7fab6f6da910df2ce49",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4997122"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED of the compound below. Tell me as a decimal number.\n\nc1cncc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)c1\n\nAt the conclusion of your response, provide the final answer in the format: ## Answer: floating_point_number ## The final result should be a sing... | 0.581907 | float | #{0,2}\s*Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "81e15f407cec14d0ef81bd488c088022",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL583834"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED for this compound. Give a numeric value.\n\nC=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCCc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O\n\nPlace your final answer at the end of your response, enclosed within XML-st... | 0.289739 | float | <final_answer>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "5b5eca29a09436e6340b38c49d91a9f8",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL507224"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED score for the molecule shown? Give a numeric value.\n\nO=C(O)c1cncc(OC(=O)N2CCC(CCCc3ccccc3Cl)CC2)c1\n\nPlace your final answer within double angle brackets at the end of your response: <<floating_point_number>>. The final result should be a s... | 0.759135 | float | <<\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "b882fda807c2ee85e3419689dd248608",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL465213"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED score of the following SMILES. Give a numeric value.\n\nCc1nc(N2CCC(C)(C)C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2n[nH]c3C)cn1\n\nAt the end of your response, state the answer in the format: Final Answer: floating_point_number. The final result shoul... | 0.644051 | float | Final Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "5424bd642de415070716b07e47365f50",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5948487"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the QED of this molecule.\n\nO=C(NC(=S)N1CCCc2ccccc21)c1ccccc1\n\nEnd your response with the answer in the format: Answer Value: {floating_point_number}. The final result should be a single floating point number."
}
]
} | 0.82053 | float | Answer Value:\s*\*{0,2}\{?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "739e7f8595b73633683e3bef959ef025",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1392444"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED for the molecule shown. Give a numeric value.\n\nCc1noc([C@H](C)NC(=O)c2cccn2C2CC2)n1\n\nEnd your response with the final answer on a new line in the format: Response: floating_point_number, where floating_point_number is the answer. The fin... | 0.912165 | float | Response:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "43f7f3118c4b151cb0a2807766cced86",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5017929"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) for the molecule shown.\n\nN[C@]1(C(=O)O)[C@@H](OCc2ccc(Cl)c(Cl)c2)C[C@H]2[C@@H]1[C@]2(F)C(=O)O\n\nEnd your response with Final Answer: ||floating_point_number||, where floating_point_number is the fi... | 0.724087 | float | Final Answer:\s*\*{0,2}\|{0,2}\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "5c3c8df7682f707cb6f7d427e89d9fb1",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL185641"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED for the following molecule? Tell me as a decimal number.\n\nO=C1NC[C@H](c2ccc(-c3ccccc3)cc2)N1c1ccc2nc[nH]c2c1\n\nConclude your response with \"Final Answer = floating_point_number\", where floating_point_number is the answer. The final result... | 0.568917 | float | Final Answer\s*=\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "3fc57dc0211f6e5323d720595ed91c5b",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3985410"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) for the molecule shown.\n\nO=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCCCC1\n\nConclude with (Answer: floating_point_number), where floating_point_number is the final answer. The final result should be a single floa... | 0.919066 | float | \(?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "2c1f219888fa0a691325799d74cb6c66",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1437904"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) of the compound below.\n\nCc1c(O)c2ccccc2c2c1sc1[n+]2CCN1\n\nEnd with the answer wrapped like this: <<floating_point_number>>. The final result should be a single floating point number."
}
]
} | 0.607507 | float | <<\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "f04dd0a01af1379756ce062340e6e370",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1184462"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED for this compound.\n\nCNCc1ccc(-c2nnc(-c3nc(-c4ccc([S+]([O-])C5CCOCC5)cc4)cnc3N)o2)c(F)c1\n\nEnd your response with the answer in the format: Answer Value: {floating_point_number}. The final result should be a single floating point number."
... | 0.359052 | float | Answer Value:\s*\*{0,2}\{?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "badd89a79e89e21832c0641841357033",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5933213"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) of the compound below.\n\nC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OCC)CN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1\n\nThe final answer must be placed in a box using the \\boxed{} format. Do not modify the r... | 0.369785 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ad18bdc78a80a8c1826ef25fa4b4e56b",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5883193"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED score for the following molecule? Tell me as a decimal number.\n\nC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NS(C)(=O)=O)cc1\n\nProvide your final answer as '<Answer: floating_point_number>', where floating_point_number is the answer. The final re... | 0.780373 | float | <?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "5c5e91884993f3667c48411825570d88",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5630650"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED for this compound.\n\nC[C@@H]1C[C@H]2O[C@@H]2/C=C\\C=C\\C(=N/OCC(=O)N2CCC(N3CCCCC3)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1\n\nFor the final answer, put 'The answer is: |floating_point_number|' at the end, where floating_point_number is the answer. The f... | 0.307992 | float | The answer is:\s*\*{0,2}\|?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ffe03e971614e0870c8ec028da42e853",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL85583"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted QED score of the compound below?\n\nCS(=O)(=O)C1CCN(Cc2ccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)cc2)C1\n\nProvide the final answer at the end of your response in this exact format: Final Answer -> floating_point_number. Do not mo... | 0.456644 | float | Final Answer\s*->\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "25b284b3f875801c308265cf18fdd64d",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3678714"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED for the molecule shown. Give a numeric value.\n\nCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N=C(N)C1\n\nAt the conclusion of your response, provide the final answer in the format: ## Answer: floating_point_number ## The final result shoul... | 0.635894 | float | #{0,2}\s*Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "8708e0a6afe76d20783bfa252cacbc2a",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3930313"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED score for this compound. Give a numeric value.\n\nCc1cc(Cl)cc(C(=O)NC2CCCCC2)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1\n\nEnd your response with [Answer: floating_point_number], where floating_point_number is the final answer. The final result should be a... | 0.601127 | float | \[?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "90c9dce8078d0d71af124564864898d1",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL2042651"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) of the compound below.\n\nCC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1\n\nAt the end of your response, provide the final answer in the format: Final answer: (floating_point_number), where floatin... | 0.500903 | float | Final answer:\s*\*{0,2}\(?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "cef8e359c01d0493766661424fa6ce34",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL151341"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) for this compound.\n\nO=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCC1\n\nProvide the answer at the end, enclosed in single angle brackets: <floating_point_number>. The fina... | 0.544388 | float | <\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)\*{0,2}\s*> | qed | direct | CC-BY-SA-4.0 | {
"uuid": "78272188e862f4880e4441f7c6671a9a",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL287274"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED score of the compound below.\n\nNc1ncnc2c1ncn2OCC#CP(=O)(O)O\n\nConclude with (Answer: floating_point_number), where floating_point_number is the final answer. The final result should be a single floating point number."
}
]
} | 0.464916 | float | \(?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "36da28b4824fdc34e1e156a10a294a34",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL89113"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED for this compound.\n\nCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N[C@@H]3CCOC3)c(=O)c2=O)cc1\n\nPlace the final answer within \\boxed{}. Do not modify the required answer format with any markdown, code fences, quotes, commentar... | 0.249097 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "0e1b8a0fc9ed3be91bd06b6ac01d6fb5",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4474819"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the quantitative estimate of drug-likeness (QED) of this molecule?\n\nCN1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1\n\nEnd with \"ANSWER IS floating_point_number\" on a new line, where floating_point_number is the final answer. The final result sho... | 0.75296 | float | ANSWER IS\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "2cc58ed7fc7c2328bb910747bba47906",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1337853"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the QED of the compound below.\n\nFc1ccc(OC(c2ccc(Cl)cc2)C2CCNCC2)cc1\n\nEnd with the answer wrapped like this: <<floating_point_number>>. The final result should be a single floating point number."
}
]
} | 0.889002 | float | <<\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "66cf93330ff3fdb642e2552d39f4dda8",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL153185"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Compute the quantitative estimate of drug-likeness (QED) for this compound. Tell me as a decimal number.\n\nCNc1nc(NC2CCNCC2)nc2c1ccn2-c1cccc(NS(=O)(=O)C(C)(C)C)c1\n\nPlace the final answer within square brackets at the end of your response: Answer is [floati... | 0.449635 | float | Answer is\s*\*{0,2}\[?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "1f2a20d3b7fef4c150eea98795903e48",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5969601"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the quantitative estimate of drug-likeness (QED) of the compound below. Give a numeric value.\n\nCOC(=O)NC(C(=O)N1CCCC1C1=Nc2cc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)ccc2C(C)(C)N1)C(C)C\n\nFor the final answer, pu... | 0.115363 | float | The answer is:\s*\*{0,2}\|?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "91baac747a3937d1a01d0f68afb4c254",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3890684"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED for the molecule shown?\n\nCCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1\n\nYour final answer must be enclosed in double parentheses. Do not modify the required answer format with any markdown, code fences, quotes, commentary or extra text. The final re... | 0.657873 | float | \(\(\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "2fadaa2f3589f97bb6a9ed4c21b15ba7",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1366388"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Report the QED of this molecule.\n\nCC#CCSc1nonc1C(=N)Nc1ccc(F)c(Br)c1\n\nEnd your response with [Answer: floating_point_number], where floating_point_number is the final answer. The final result should be a single floating point number."
}
]
} | 0.373369 | float | \[?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "11de18b419b3897c61ea45c2ce59d51d",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5771810"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the quantitative estimate of drug-likeness (QED) for this compound?\n\nO=C(NS(=O)(=O)c1ccc(Br)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c1\n\nProvide the answer at the end, enclosed in single angle brackets: <floating_point_number>. The final result shou... | 0.442058 | float | <\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?)\*{0,2}\s*> | qed | direct | CC-BY-SA-4.0 | {
"uuid": "ee81ac860e4554f92e188a2aa4fb0350",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1916955"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) for the molecule shown. Tell me as a decimal number.\n\nCC1(C)CCCCC1CC(O)c1c(C2CC2)sc2cncn12\n\nFor the final answer, put 'The answer is: |floating_point_number|' at the end, where floating_point_numb... | 0.869131 | float | The answer is:\s*\*{0,2}\|?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "79836c92faa78652b49ec32656ee6531",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL6052626"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED for the following molecule? Give a numeric value.\n\nFc1ccc(OCc2nc3c(OCCCNCc4cccnc4)cccc3o2)cc1\n\nConclude with (Answer: floating_point_number), where floating_point_number is the final answer. The final result should be a single floating poi... | 0.390518 | float | \(?Answer:\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "09f5298c6a887a84b08702dae5c0ba0b",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1242448"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Calculate the quantitative estimate of drug-likeness (QED) of the following SMILES.\n\nCC(=O)NC[C@H]1CN(c2cccc(F)c2)C(=O)O1\n\nYour final answer must be enclosed in double parentheses. Do not modify the required answer format with any markdown, code fences, q... | 0.881357 | float | \(\(\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "92970f4da617604024e6d7ded4d125fb",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1824616"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the QED for this compound. Give a numeric value.\n\nCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5F)cc4F)c3s2)c1\n\nPlace your final answer at the end of your response, enclosed within XML-style tags as follows: `<final_answer>your answe... | 0.200114 | float | <final_answer>\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "b4325f182201e4a64a9efc2babb8c750",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3608547"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the quantitative estimate of drug-likeness (QED) of the following SMILES. Tell me as a decimal number.\n\nCS(=O)(=O)N1CC2(CN(Cc3ccc(-c4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)c(C4CC4)c3)C2)C1\n\nPlace the final answer within \\boxed{}. Do not modify the requ... | 0.535728 | float | \\boxed\{\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "5e98737ba599cc4efe629aca0f6c3271",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL5826455"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the predicted QED score for the molecule shown?\n\nOC(Cc1ccccc1-c1c[nH]nn1)c1ccccc1\n\nFor the final answer, put 'The answer is: |floating_point_number|' at the end, where floating_point_number is the answer. The final result should be a single floati... | 0.762136 | float | The answer is:\s*\*{0,2}\|?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "b3d2042f77570b4768bb4010743a66b5",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL4438742"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "What is the QED of this molecule?\n\nO=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3\n\nPlace the final answer within square brackets at the end of your response: Answer is [floating_point_number]. The final result should be a single floating point number."
... | 0.740067 | float | Answer is\s*\*{0,2}\[?\s*([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "3addaba6019c75463474da81f987551e",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL1598535"
}
]
} | tier2_rdkit | null |
litmus_bench_v0.2 | {
"name": "litmus_agent_agent"
} | {
"input": [
{
"role": "user",
"content": "Determine the quantitative estimate of drug-likeness (QED) for the molecule shown. Tell me as a decimal number.\n\nN=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\\SC(=O)N(C3CCCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1\n\nEnd with \"ANSWER IS floating_po... | 0.036238 | float | ANSWER IS\s*\*{0,2}([-+]?\d*\.?\d+(?:[eE][-+]?\d+)?) | qed | direct | CC-BY-SA-4.0 | {
"uuid": "a3cf95ec5a508c8d0a47a7287d57dfad",
"sources": [
{
"dataset": "chembl",
"dataset_version": "36",
"row_id": "CHEMBL3601353"
}
]
} | tier2_rdkit | null |
End of preview. Expand in Data Studio
Dataset Description:
Litmus-Bench v0.2 is an open dataset for training and evaluating chemical reasoning in language models. It includes 47,118 training questions and 2,056 test questions, each in short-answer format and was created from the ChEMBL, ExpansionRx, and Biogen datasets, with some questions utilizing RDKit descriptors. All questions require short answers The dataset is for RL training.
This dataset is released as part of NVIDIA NeMo Gym, an open-source library within the NVIDIA NeMo framework for evaluating and improving models and agents using environments. NeMo Gym provides infrastructure to develop environments, run reproducible agentic evaluations, and collect verifiable rollouts at scale for post-training, including Reinforcement Learning with Verifiable Rewards (RLVR). Developers can use these environments and rollouts with their preferred post-training framework and libraries, including NVIDIA NeMo RL, TRL, Unsloth, veRL, etc.
NeMo Gym serves as a unified hub for evaluation and training tasks, environments, verifiers, and reward signals for improving models and agents. Its environments provide the simulation “worlds” in which agents execute tasks, use tools, maintain state, and have their outcomes verified.
This dataset is part of the Hugging Face Org.
This dataset is ready for commercial or non-commercial uses.
Dataset Owner(s):
NVIDIA Corporation
Dataset Creation Date:
Sept 2, 2026
Version:
v0.2
Previous Version(s): Litmus Bench v0.1.
License/Terms of Use:
Governing terms: questions containing data from the ChEMBL database are licensed under CC BY SA 4.0. All other questions are licensed under OpenMDW 1.1.
Intended Usage:
To be used with NeMo-Gym for post-training LLMs.
Dataset Characterization
Data Collection Method
- [Manually-Collected]
Labeling Method
- [Manually-Labeled]
Dataset Format
Text Only, Compatible with NeMo-Gym
Dataset Quantification
| Metric | Value |
|---|---|
| Record Count: | 47,118 (train), 2,056 (test) |
| Feature Count: | 126 different properties and 12 distinct assay endpoints across the entire dataset. All questions are short answer. |
| Total Data Storage: | 64 MB |
Reference(s):
Ethical Considerations:
NVIDIA believes Trustworthy AI is a shared responsibility and we have established policies and practices to enable development for a wide array of AI applications. Developers should work with their internal developer teams to ensure this dataset meets requirements for the relevant industry and use case and addresses unforeseen product misuse.
Please report model quality, risk, security vulnerabilities or NVIDIA AI Concerns here.
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