Datasets:

ClarusC64
/

alphafold-allosteric-drug-efficacy-drift-resistance-forecasting-v0.1

Error code:   DatasetGenerationError
Exception:    ArrowInvalid
Message:      Failed to parse string: 'Predict resistance trajectory' as a scalar of type int64
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1887, in _prepare_split_single
                  writer.write_table(table)
                File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 675, in write_table
                  pa_table = table_cast(pa_table, self._schema)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
                  return cast_table_to_schema(table, schema)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2224, in cast_table_to_schema
                  cast_array_to_feature(
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1795, in wrapper
                  return pa.chunked_array([func(chunk, *args, **kwargs) for chunk in array.chunks])
                                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2086, in cast_array_to_feature
                  return array_cast(
                         ^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1797, in wrapper
                  return func(array, *args, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1949, in array_cast
                  return array.cast(pa_type)
                         ^^^^^^^^^^^^^^^^^^^
                File "pyarrow/array.pxi", line 1135, in pyarrow.lib.Array.cast
                File "/usr/local/lib/python3.12/site-packages/pyarrow/compute.py", line 412, in cast
                  return call_function("cast", [arr], options, memory_pool)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "pyarrow/_compute.pyx", line 604, in pyarrow._compute.call_function
                File "pyarrow/_compute.pyx", line 399, in pyarrow._compute.Function.call
                File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
                File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
              pyarrow.lib.ArrowInvalid: Failed to parse string: 'Predict resistance trajectory' as a scalar of type int64
              
              The above exception was the direct cause of the following exception:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1347, in compute_config_parquet_and_info_response
                  parquet_operations = convert_to_parquet(builder)
                                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 980, in convert_to_parquet
                  builder.download_and_prepare(
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 884, in download_and_prepare
                  self._download_and_prepare(
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 947, in _download_and_prepare
                  self._prepare_split(split_generator, **prepare_split_kwargs)
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1736, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1919, in _prepare_split_single
                  raise DatasetGenerationError("An error occurred while generating the dataset") from e
              datasets.exceptions.DatasetGenerationError: An error occurred while generating the dataset

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id string	protein_id string	drug_name string	mutation_site int64	active_site_node int64	baseline_binding_affinity float64	mutated_binding_affinity float64	baseline_allosteric_coherence float64	mutated_allosteric_coherence float64	efficacy_change_index float64	resistance_risk_score float64	network_fragmentation_index float64	critical_signal_path_loss string	resistance_flag int64	resistance_horizon_steps int64	notes string	constraints string	gold_checklist string
ADE-001	EGFR	osimertinib	790	745	0.88	0.52	0.81	0.46	-0.36	0.72	0.41	790>760>745	1	12	T790M drift	<=320 words	risk+path+efficacy
ADE-002	BRAF	trametinib	600	601	0.77	0.71	0.69	0.64	-0.08	0.22	0.18	600>580>601	0	0	Stable	<=320 words	risk+path+efficacy
ADE-003	ABL1	imatinib	315	315	0.82	0.39	0.74	0.33	-0.43	0.86	0.59	315>280>250	1	6	Gatekeeper fracture	<=320 words	risk+path+efficacy
ADE-004	KRAS	sotorasib	12	61	0.71	0.55	0.66	0.49	-0.22	0.51	0.36	12>39>61	0	0	Partial drift	<=320 words	risk+path+efficacy
ADE-005	PI3K	alpelisib	1,047	980	0.79	0.42	0.75	0.38	-0.37	0.79	0.47	1047>920>980	1	9	Network collapse forming	<=320 words	risk+path+efficacy
ADE-006	MEK1	cobimetinib	98	208	0.74	0.61	0.68	0.55	-0.13	0.35	0.24	98>150>208	0	0	Moderate shift	<=320 words	risk+path+efficacy
ADE-007	HER2	lapatinib	755	780	0.81	0.47	0.77	0.4	-0.34	0.7	0.44	755>770>780	1	10	Signal fracture	<=320 words	risk+path+efficacy
ADE-008	CDK2	palbociclib	145	145	0.76	0.66	0.72	0.61	-0.1	0.28	0.2	145>120>90	0	0	Reduced coherence	<=320 words	risk+path+efficacy
ADE-009	AKT1	capivasertib	17	473	0.73	0.54	0.69	0.47	-0.22	0.56	0.33	17>120>300>473	0	0	Path weakening	<=320 words	risk+path+efficacy
ADE-010	P53	APR-246	175	278	0.69	0.34	0.63	0.29	-0.35	0.83	0.62	175>220>250>278	1	7	Allosteric collapse	<=320 words	risk+path+efficacy

Goal

Predict drug resistance
before binding affinity collapse
by tracking allosteric network drift.

Many therapies fail
not because the drug stops binding
but because the signal network
that links binding to function fractures.

This dataset models
efficacy drift across the protein network.

Required outputs

resistance_flag
resistance_horizon_steps
resistance_risk_score
critical_signal_path_loss
efficacy_change_index
network_fragmentation_index

Why it matters

Drug resistance often emerges
from distal mutations
that alter communication pathways
between binding and function.

Structure remains intact.
Function collapses.

Early detection allows
drug redesign
or combination therapy
before clinical failure.

Task

Given baseline vs mutated coherence
and binding metrics
forecast resistance trajectory
and identify which signal path failed.

Use cases

Targeted oncology
Antiviral resistance prediction
Protein engineering
Allosteric drug design
Pipeline triage

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