Multi-Granular Rationale-Guided Molecular LLM for Property Prediction
Paper • 2608.10480 • Published
Datasets:
Dataset Preview
The full dataset viewer is not available (click to read why). Only showing a preview of the rows.
The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 1 new columns ({'rationale'})
This happened while the json dataset builder was generating data using
hf://datasets/junwoo00/MR-MoL/rationale/format/generated/bace/rationale/train/property_prediction_bace.json (at revision 46d2c59e686a13ab39e5b20527ce720a92592bb7), ['hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_tox21.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bace/rationale/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bbbp/rationale/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/clintox/rationale/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/esol/rationale/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/hiv/rationale/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/lipo/rationale/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/sider/rationale/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/tox21/rationale/train/property_prediction_tox21.json'], ['hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_tox21.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bace/rationale/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bbbp/rationale/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/clintox/rationale/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/esol/rationale/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/hiv/rationale/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/lipo/rationale/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/sider/rationale/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/tox21/rationale/train/property_prediction_tox21.json']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1848, in _prepare_split_single
writer.write_table(table)
~~~~~~~~~~~~~~~~~~^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
instruction: string
INPUT: string
output: string
rationale: string
to
{'instruction': Value('string'), 'INPUT': Value('string'), 'output': Value('string')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1850, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
...<4 lines>...
)
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 1 new columns ({'rationale'})
This happened while the json dataset builder was generating data using
hf://datasets/junwoo00/MR-MoL/rationale/format/generated/bace/rationale/train/property_prediction_bace.json (at revision 46d2c59e686a13ab39e5b20527ce720a92592bb7), ['hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_tox21.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bace/rationale/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bbbp/rationale/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/clintox/rationale/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/esol/rationale/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/hiv/rationale/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/lipo/rationale/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/sider/rationale/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/tox21/rationale/train/property_prediction_tox21.json'], ['hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/data_prep/stage2/train/property_prediction_tox21.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bace/rationale/train/property_prediction_bace.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/bbbp/rationale/train/property_prediction_bbbp.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/clintox/rationale/train/property_prediction_clintox.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/esol/rationale/train/property_prediction_esol.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/hiv/rationale/train/property_prediction_hiv.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/lipo/rationale/train/property_prediction_lipo.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/sider/rationale/train/property_prediction_sider.json', 'hf://datasets/junwoo00/MR-MoL@46d2c59e686a13ab39e5b20527ce720a92592bb7/rationale/format/generated/tox21/rationale/train/property_prediction_tox21.json']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
instruction string | INPUT string | output string |
|---|---|---|
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOCC3=O)c2)CCCCC1 | No |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | C/C=C\C=C\C[C@H]1CC[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1 | Yes |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | Yes |
Does this molecule have BACE-1 inhibitory activity? Answer with only Yes or No. | CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2csc(Cl)c2)N=C1N | Yes |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 | No |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | COc1cncc(-c2cccc(C3(c4ccsc4)N=C(N)N(C)C3=O)c2)c1 | Yes |
Can this molecule be considered a potential BACE-1 active compound? Answer with only Yes or No. | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N | Yes |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC(C)C | Yes |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1 | No |
Can this molecule be considered a potential BACE-1 active compound? Answer with only Yes or No. | CCN(CC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | No |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCF)c2)N=C1N | Yes |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2 | Yes |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)C1 | Yes |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)[O-])ccc21 | Yes |
Does this molecule have BACE-1 inhibitory activity? Answer with only Yes or No. | Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 | No |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C#N)CC1 | No |
Can this molecule inhibit human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F | Yes |
Predict whether this molecule is a BACE-1 inhibitor. Answer with only Yes or No. | CC(=O)Nc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | No |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1 | No |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OC(F)F)c2)N=C1N | No |
Does this molecule show inhibitory activity toward BACE-1? Answer with only Yes or No. | CCC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C | Yes |
Does this molecule show inhibitory activity toward BACE-1? Answer with only Yes or No. | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C(C)(C)c1cccc(C(C)(C)C)c1 | No |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccs2)CCCCC1 | No |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCC([NH3+])(COCc1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1 | No |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CC(=O)NC(Cc1ccc(C)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | Yes |
Does this molecule show inhibitory activity toward BACE-1? Answer with only Yes or No. | CC1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | No |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N | Yes |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1 | No |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | CC1=C(C(=O)NOCc2ccccc2)[C@@H](c2ccccc2)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O | No |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | COc1ccc(Cc2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N4CCCN=C43)c2)cc1 | No |
Can this molecule be considered a potential BACE-1 active compound? Answer with only Yes or No. | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1 | No |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)CNC1=O | No |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ncn2)CCCCC1 | No |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CC(F)F)c2)N=C1N | Yes |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | CN1C(=O)C2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)N=C1N | No |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | COc1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1 | No |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C | No |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | CC(F)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | Yes |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(C2(C)N=C(N)OCC2(F)F)c1 | Yes |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1 | No |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCn1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 | Yes |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 | Yes |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | Yes |
Can this molecule inhibit human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OC)c1 | Yes |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | Cn1c(N)nc(C2CC2c2ccc(-c3ccsc3)cc2)cc1=O | No |
Can this molecule inhibit human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | C#Cc1cc(F)cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | Yes |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | CCOc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O | No |
Does this molecule have BACE-1 inhibitory activity? Answer with only Yes or No. | COc1ccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)cc1 | No |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1 | No |
Does this molecule exhibit activity as a beta-secretase 1 inhibitor? Answer with only Yes or No. | CC(NC(=O)c1cc(-c2noc(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | No |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | C/C=C(\C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | No |
Does this molecule exhibit activity as a beta-secretase 1 inhibitor? Answer with only Yes or No. | CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 | No |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)(F)F)cc2)N=C1N | No |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/CCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | Yes |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2 | Yes |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | COc1cccnc1N1CC2C(=O)N(C)C(N)=NC2(c2cc(-c3cccc(C#N)c3)cs2)C1 | Yes |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O | No |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21 | No |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1 | No |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N | Yes |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(c3ccccc3)S(C)(=O)=O)c2)c1 | Yes |
Can this molecule inhibit human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1 | No |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | CCc1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | No |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | No |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | CN1C(=O)C2(CC(C)(C)C(F)(F)c3ccc(-c4cncnc4)cc32)N=C1N | No |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | CN1C(=O)CC(C)(CCc2cccc(-c3ccccc3)c2)N=C1N | No |
Can this molecule be considered a potential BACE-1 active compound? Answer with only Yes or No. | COC(COCc1ccc(F)cc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | No |
Predict whether this molecule is a BACE-1 inhibitor. Answer with only Yes or No. | CCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | Yes |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | COCC(=O)NC(Cc1cc(F)cc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | Yes |
Can this molecule act as an inhibitor of beta-secretase 1 (BACE-1)? Answer with only Yes or No. | NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12 | Yes |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1 | No |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)no2)CCCCC1 | No |
Does this molecule show inhibitory activity toward BACE-1? Answer with only Yes or No. | CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N | Yes |
Does this molecule show inhibitory activity toward BACE-1? Answer with only Yes or No. | CC(NC(=O)c1cc(-c2nnc(C(C)([NH3+])Cc3ccccc3)s2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | No |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N | Yes |
Is this molecule likely to bind to and inhibit BACE-1? Answer with only Yes or No. | C=CCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1 | Yes |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | No |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | C#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | No |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N | Yes |
Is this molecule active against human beta-secretase 1 (BACE-1)? Answer with only Yes or No. | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 | Yes |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | COCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 | Yes |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | CC(=O)NC(Cc1ccc(F)cc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | Yes |
Can this molecule be considered a potential BACE-1 active compound? Answer with only Yes or No. | Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1 | Yes |
Can this molecule be considered a potential BACE-1 active compound? Answer with only Yes or No. | COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC | Yes |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | CNC(=O)c1cc(C(=O)NC(COCc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1 | No |
Is this molecule capable of inhibiting beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1)? Answer with only Yes or No. | CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O | Yes |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | CCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N | No |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2ccccc2)C1 | No |
Does this molecule have BACE-1 inhibitory activity? Answer with only Yes or No. | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3cccc(OC)c3C[NH2+]2)C1=O | No |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N(C)C3CCCCC3)cc2c1 | No |
Does this molecule show inhibitory activity toward BACE-1? Answer with only Yes or No. | CC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | Yes |
Does this molecule exhibit activity as a beta-secretase 1 inhibitor? Answer with only Yes or No. | CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@H](C)c1ccccc1 | No |
Does this molecule exhibit activity as a beta-secretase 1 inhibitor? Answer with only Yes or No. | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1 | No |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | COc1ccccc1-c1cccc(C2CC2C2(C)CC(=O)N(C)C(N)=N2)c1 | No |
Does this molecule exhibit activity as a beta-secretase 1 inhibitor? Answer with only Yes or No. | Cc1cc([C@]2(c3ccccc3)N=C(N)N(C)C2=O)ccc1OC(F)F | Yes |
Is BACE-1 inhibition associated with this molecule? Answer with only Yes or No. | CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)N=C1N | No |
Does this molecule exhibit activity as a beta-secretase 1 inhibitor? Answer with only Yes or No. | CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C | No |
Does this molecule demonstrate binding activity against BACE-1? Answer with only Yes or No. | CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21 | No |
Would this molecule be classified as active against BACE-1? Answer with only Yes or No. | CC#Cc1cncc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | Yes |
Predict whether this molecule is a BACE-1 inhibitor. Answer with only Yes or No. | COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1 | No |
End of preview.
MR-MoL — data
Data for MR-MoL (Multi-Granular Rationale-Guided Molecular LLM for Property Prediction, arXiv:2608.10480).
- Code: https://github.com/skku-aihclab/MR-MoL
- Checkpoints: https://huggingface.co/junwoo00/Llama-3.1-8B-MR-MoL
Contents
| train / valid / test | path | |
|---|---|---|
| Stage 2 instruction data | 136,670 / 16,306 / 16,210 | data_prep/stage2/{train,valid,test}/ |
| Rationale-augmented Stage 2 | 136,670 / 16,306 / 16,210 | rationale/format/generated/<task>/rationale/<split>/ |
The Stage 1 alignment corpus is not distributed here. See Stage 1 below for how to rebuild it.
Layout
Paths mirror the code repository, so a single download drops every file where the code looks for it:
hf download junwoo00/MR-MoL --repo-type dataset \
--include "data_prep/*" "rationale/*" --local-dir .
The <task>/rationale/<split>/ nesting under rationale/format/generated/ is
the layout the Stage 2 runner expects, where rationale is the template name
set by data.template in configs/stage2.yaml.
Stage 1 corpus (not included)
The Stage 1 corpus merges ChEBI-20, PubChem324kV2, DrugBank, and Mol-Instructions. DrugBank's current terms prohibit redistribution of the database or derivative works without written permission, so the assembled corpus is not published here.
data_prep/stage1/build_stage1.py in the code repository rebuilds it from the
four upstream sources.
uv run python data_prep/stage2/prepare_stage2.py
uv run python data_prep/stage1/build_stage1.py --out data_prep/stage1/train.json
Credits
The Stage 2 instruction templates were written with reference to SMolInstruct (Yu et al., COLM 2024), CC BY 4.0.
Citation
@article{park2026multi,
title={Multi-Granular Rationale-Guided Molecular LLM for Property Prediction},
author={Park, Junwoo and Shin, Minyoung and Lee, Cheol Soon and Lee, Sujee},
journal={arXiv preprint arXiv:2608.10480},
year={2026}
}
- Downloads last month
- 16