ZIP archive · 69 entries
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Archive files
analysis
baseline
- README.txt408 bytes
- schlama_2025_alphaswarm_hte.pb.gz119.3 KiB
- change_comparison.json381.5 KiB
- check_dataset.py23.4 KiB
- check_package.py2.5 KiB
- check_structures.py11.3 KiB
- compare_revision.py4.0 KiB
- dataset_audit.json22.5 KiB
- package-check.json529 bytes
- structure_audit.json2.0 KiB
- structure-review.txt4.3 KiB
data
- pd_sulfonamide_SURF.csv128.5 KiB
- pd_suzuki_SURF.csv91.2 KiB
prov
inputs
- BO_suzuki_plate_1_suggestions.csv60.4 KiB
- BO_suzuki_plate_1_train.csv62.0 KiB
- BO_suzuki_plate_2_suggestions.csv58.4 KiB
- BO_suzuki_plate_2_train.csv61.3 KiB
- BO_suzuki_plate_3_suggestions.csv58.8 KiB
- pso_suzuki_chemical_space.csv.gz709.1 KiB
- PSO_suzuki_plate_1_suggestions.csv60.4 KiB
- PSO_suzuki_plate_1_train.csv62.0 KiB
- PSO_suzuki_plate_2_suggestions.csv58.7 KiB
- PSO_suzuki_plate_2_train.csv61.7 KiB
- PSO_suzuki_plate_3_suggestions.csv58.6 KiB
- sulfonamide_train_data.csv240.5 KiB
- sulfonamide_virtual_benchmark.csv.gz333.3 KiB
repo
- bo_suzuki_iter_2.toml806 bytes
- bo_suzuki_iter_3.toml781 bytes
- configs.py7.9 KiB
- LICENSE1.1 KiB
- pso_suzuki_iter_1.toml797 bytes
- pso_suzuki_iter_2.toml811 bytes
- pso_suzuki_iter_3.toml819 bytes
- pso.py19.8 KiB
- pyproject.toml2.8 KiB
- swarms.py5.5 KiB
- utils.py4.0 KiB
- build_provenance.py17.5 KiB
- provenance_evidence.json86.8 KiB
- README.txt4.6 KiB
- reconstruction.log1.3 KiB
- requirements.txt349 bytes
- row_provenance_reconstructed.csv243.5 KiB
- sulfonamide_seed_scan.csv1.3 KiB
- sulfonamide_sobol_seed9.csv5.8 KiB
- suzuki_membership_evidence.csv32.2 KiB
structure_evidence
- L1_blind.json20.9 KiB
- L1_evidence.json28.4 KiB
- L1_final.json24.7 KiB
- L2_blind.json25.2 KiB
- L2_evidence.json28.1 KiB
- L2_final.json23.7 KiB
- lookup.json74.7 KiB
- misc_verified.json12.2 KiB
- build_dataset.py19.8 KiB
- CHANGES.txt1.8 KiB
- compounds.json56.9 KiB
- curation_config.json452 bytes
- dataset_description.txt5.5 KiB
- package_manifest.json11.2 KiB
- provenance_notes.md4.5 KiB
- README.md8.2 KiB
- requirements.txt230 bytes
- row_provenance.csv243.5 KiB
- schlama_2025_alphaswarm_hte.pb.gz129.9 KiB
- source_manifest_provenance.json15.6 KiB
- source_manifest.json1.4 KiB
- UPSTREAM_LICENSE.txt1.1 KiB
- validation.txt242 bytes