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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 40 new columns ({'admet_score', 'source_run_id', 'total_score', 'attempt_id', 'operation', 'formal_run_id', 'generation', 'parent_smiles', 'sa_score', 'warhead_graph_preserved', 'passes_filters', 'HBA', 'qed', 'LogP', 'operation_detail', 'selected_final', 'HBD', 'atom_origin_complete', 'delta_HIA', 'run_seed', 'RotatableBonds', 'pareto_rank', 'TPSA', 'final_global_pareto_rank', 'similarity_to_seed', 'delta_hERG', 'scaffold_exact_match', 'MW', 'crowding_distance', 'parents', 'parent', 'RingCount', 'status', 'structure_rejection_reason', 'delta_solubility', 'terminal_branch', 'warhead_attachment_preserved', 'admet_predictions_json', 'admet_risk_flags', 'filter_results_json'}) and 9 missing columns ({'cache_hit', 'error', 'success', 'panel_identity', 'charged', 'event_id', 'event_type', 'cumulative_prediction_count', 'stage'}).
This happened while the csv dataset builder was generating data using
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'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/post_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/pre_restart/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/pre_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/pre_restart/population_membership.csv', 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'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_03/generation_attempts.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_03/prediction_ledger.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_03/seed_baseline.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_03/trigger_metrics.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/diagnostic/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/diagnostic/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/formal_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/formal_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/formal_restart/trigger_countercheck.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/generation_attempts.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/prediction_ledger.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/seed_baseline.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_04/trigger_metrics.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/diagnostic/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/diagnostic/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/formal_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/formal_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/formal_restart/trigger_countercheck.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/generation_attempts.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/prediction_ledger.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/seed_baseline.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/formal_runs/run_05/trigger_metrics.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/diagnostic/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/diagnostic/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/formal_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/formal_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/formal_restart/trigger_countercheck.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/generation_attempts.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/prediction_ledger.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/seed_baseline.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/trigger_metrics.csv']
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
formal_run_id: string
source_run_id: string
run_seed: int64
molecule_id: string
generation: int64
smiles: string
parent: string
parents: string
parent_smiles: string
operation: string
operation_detail: string
status: string
qed: double
sa_score: double
admet_score: double
admet_risk_flags: string
admet_failed: bool
total_score: double
passes_filters: bool
MW: double
LogP: double
TPSA: double
HBD: int64
HBA: int64
RotatableBonds: int64
RingCount: int64
admet_predictions_json: string
branch: string
attempt_id: int64
atom_origin_complete: bool
scaffold_exact_match: bool
warhead_graph_preserved: bool
warhead_attachment_preserved: bool
structure_rejection_reason: double
filter_results_json: string
pareto_rank: int64
crowding_distance: double
final_global_pareto_rank: int64
selected_final: bool
delta_solubility: double
delta_HIA: double
delta_hERG: double
similarity_to_seed: double
terminal_branch: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 5709
to
{'event_id': Value('string'), 'molecule_id': Value('string'), 'smiles': Value('string'), 'stage': Value('string'), 'branch': Value('string'), 'panel_identity': Value('string'), 'event_type': Value('string'), 'cache_hit': Value('bool'), 'charged': Value('bool'), 'success': Value('bool'), 'admet_failed': Value('bool'), 'error': Value('string'), 'cumulative_prediction_count': Value('int64')}
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 40 new columns ({'admet_score', 'source_run_id', 'total_score', 'attempt_id', 'operation', 'formal_run_id', 'generation', 'parent_smiles', 'sa_score', 'warhead_graph_preserved', 'passes_filters', 'HBA', 'qed', 'LogP', 'operation_detail', 'selected_final', 'HBD', 'atom_origin_complete', 'delta_HIA', 'run_seed', 'RotatableBonds', 'pareto_rank', 'TPSA', 'final_global_pareto_rank', 'similarity_to_seed', 'delta_hERG', 'scaffold_exact_match', 'MW', 'crowding_distance', 'parents', 'parent', 'RingCount', 'status', 'structure_rejection_reason', 'delta_solubility', 'terminal_branch', 'warhead_attachment_preserved', 'admet_predictions_json', 'admet_risk_flags', 'filter_results_json'}) and 9 missing columns ({'cache_hit', 'error', 'success', 'panel_identity', 'charged', 'event_id', 'event_type', 'cumulative_prediction_count', 'stage'}).
This happened while the csv dataset builder was generating data using
hf://datasets/Riiiiiiin/some-molecular-optimization-experiment/GT-Codebase/scenario-1/test_cases/outputs/aggregate/candidate_metrics.csv (at revision 83976afe501f40f6b579085ce4bed49992593972), ['hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/aggregate/candidate_metrics.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/aggregate/run_metrics.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/post_restart/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/post_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/post_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/pre_restart/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/pre_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/branches/pre_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/generation_attempts.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/prediction_ledger.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/provenance_aliases.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/restart_history.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/seed_baseline.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_01/structure_audit.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/branches/post_restart/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/branches/post_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/branches/post_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/branches/pre_restart/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/branches/pre_restart/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/branches/pre_restart/population_membership.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/candidates_final.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/generation_attempts.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/generation_log.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-1/test_cases/outputs/formal_runs/run_02/population_membership.csv', 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'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/seed_baseline.csv', 'hf://datasets/Riiiiiiin/some-molecular-optimization-experiment@83976afe501f40f6b579085ce4bed49992593972/GT-Codebase/scenario-5/test_cases/outputs/reference-results-v3/pilot_run/trigger_metrics.csv']
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.
event_id string | molecule_id string | smiles string | stage string | branch string | panel_identity string | event_type string | cache_hit bool | charged bool | success bool | admet_failed bool | error string | cumulative_prediction_count int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
pred_0001 | osimertinib | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C | seed_baseline | main | admet-ai-2.0.1::Solubility_AqSolDB,HIA_Hou,hERG::raw | charged_evaluation | false | true | false | true | RuntimeError: NVIDIA driver 12080 is too old for installed PyTorch CUDA build | 1 |
YAML Metadata Warning:empty or missing yaml metadata in repo card
Check out the documentation for more information.
OpenAI4S Molecular Optimization scenarios-v3 交付包
本目录是五个 admet_molecular_optimization 场景的重构交付版本。目录布局对齐 OpenAI4S-Eval scenarios-v3：公共 workflow 与评测规范位于顶层，Agent queries、ground-truth repositories 和两组 OpenAI4S worker codebases 分开保存。
所有内容均为真实文件，不使用符号链接。../final/ 是只读迁移来源，不属于本交付包。
场景映射
| ID | Scenario | Query | GT | Doubao | GPT |
|---|---|---|---|---|---|
scenario-1 |
Scaffold and Warhead Preserving Optimization | queries/scenario-1.md |
GT-Codebase/scenario-1/ |
OpenAI4S-Doubao-Codebase/scenario-1/ |
OpenAI4S-GPT-Codebase/scenario-1/ |
scenario-2 |
Single-Seed Molecular Optimization | queries/scenario-2.md |
GT-Codebase/scenario-2/ |
OpenAI4S-Doubao-Codebase/scenario-2/ |
OpenAI4S-GPT-Codebase/scenario-2/ |
scenario-3 |
Optimization under an Unfeasible Objective | queries/scenario-3.md |
GT-Codebase/scenario-3/ |
OpenAI4S-Doubao-Codebase/scenario-3/ |
OpenAI4S-GPT-Codebase/scenario-3/ |
scenario-4 |
Coordinated Multi-Seed Molecular Optimization | queries/scenario-4.md |
GT-Codebase/scenario-4/ |
OpenAI4S-Doubao-Codebase/scenario-4/ |
OpenAI4S-GPT-Codebase/scenario-4/ |
scenario-5 |
Optimization under a Hackable Objective | queries/scenario-5.md |
GT-Codebase/scenario-5/ |
OpenAI4S-Doubao-Codebase/scenario-5/ |
OpenAI4S-GPT-Codebase/scenario-5/ |
公共文件
workflow_definition.md：五场景共享的科学 workflow family。evaluation_specification.md：30% 脚本评测与 70% LLM judge 的公共协议。evaluation_prompt.md：家族级英文 LLM judge prompt。scenario-1.md至scenario-5.md：各场景对公共 workflow 的补充定义。queries/：Agent 实际收到的英文任务。
可见性边界
Agent 任务包只允许包含一份 queries/scenario-<n>.md、对应的 GT-Codebase/scenario-<n>/test_cases/database/，以及外部安装的 skill/harness。不得向 Agent 提供 GT pipelines/、test_cases/evaluation/、test_cases/outputs/ 或任何其他 worker/reference codebase。
Evaluator/Judge 可读取相同输入、对应 GT repository、被评 worker repository、顶层 evaluation 文件，以及场景级 evaluation 文件。完整数据集可见不等于 Agent task package 可见；任务组装必须使用白名单。
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