| [ |
| { |
| "artifact_ids": [ |
| "bh_1" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/buchwald-hartwig/bh_reaction_1.csv" |
| ], |
| "expected_rows": 790, |
| "family_id": "buchwald_hartwig", |
| "input_fields": [ |
| "ligand", |
| "additive", |
| "base", |
| "aryl_halide", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Doyle Lab rxnpredict release; exact final-paper partition is not specified there", |
| "original_publication": "Ahneman et al., Science 360, 186-190 (2018), DOI 10.1126/science.aar5169", |
| "parser": "parse_buchwald_hartwig", |
| "preprocessing_assumptions": "Preserve all rows; ignore upstream procedure text and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "2a767a3cbb8d141906ed9b5770f557f618fa06925c1c0c246d4260e9007097bb" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (yield percent)", |
| "task_id": "buchwald_hartwig_1" |
| }, |
| { |
| "artifact_ids": [ |
| "bh_2" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/buchwald-hartwig/bh_reaction_2.csv" |
| ], |
| "expected_rows": 792, |
| "family_id": "buchwald_hartwig", |
| "input_fields": [ |
| "ligand", |
| "additive", |
| "base", |
| "aryl_halide", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Doyle Lab rxnpredict release; exact final-paper partition is not specified there", |
| "original_publication": "Ahneman et al., Science 360, 186-190 (2018), DOI 10.1126/science.aar5169", |
| "parser": "parse_buchwald_hartwig", |
| "preprocessing_assumptions": "Preserve all rows; ignore upstream procedure text and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "4032ea444387187416dcab422955906b8084cbf3c27ceb2acce02de42316d78d" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (yield percent)", |
| "task_id": "buchwald_hartwig_2" |
| }, |
| { |
| "artifact_ids": [ |
| "bh_3" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/buchwald-hartwig/bh_reaction_3.csv" |
| ], |
| "expected_rows": 790, |
| "family_id": "buchwald_hartwig", |
| "input_fields": [ |
| "ligand", |
| "additive", |
| "base", |
| "aryl_halide", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Doyle Lab rxnpredict release; exact final-paper partition is not specified there", |
| "original_publication": "Ahneman et al., Science 360, 186-190 (2018), DOI 10.1126/science.aar5169", |
| "parser": "parse_buchwald_hartwig", |
| "preprocessing_assumptions": "Preserve all rows; ignore upstream procedure text and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "f9cd40ff95244dc0ac12911aed815625e0005a38f463e66f29b71baf2d0e18ea" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (yield percent)", |
| "task_id": "buchwald_hartwig_3" |
| }, |
| { |
| "artifact_ids": [ |
| "bh_4" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/buchwald-hartwig/bh_reaction_4.csv" |
| ], |
| "expected_rows": 792, |
| "family_id": "buchwald_hartwig", |
| "input_fields": [ |
| "ligand", |
| "additive", |
| "base", |
| "aryl_halide", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Doyle Lab rxnpredict release; exact final-paper partition is not specified there", |
| "original_publication": "Ahneman et al., Science 360, 186-190 (2018), DOI 10.1126/science.aar5169", |
| "parser": "parse_buchwald_hartwig", |
| "preprocessing_assumptions": "Preserve all rows; ignore upstream procedure text and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "f995b85d93e6656750186c7bc19da40e793d6d011aacaa5adcb98dbd3fe4efef" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (yield percent)", |
| "task_id": "buchwald_hartwig_4" |
| }, |
| { |
| "artifact_ids": [ |
| "bh_5" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/buchwald-hartwig/bh_reaction_5.csv" |
| ], |
| "expected_rows": 791, |
| "family_id": "buchwald_hartwig", |
| "input_fields": [ |
| "ligand", |
| "additive", |
| "base", |
| "aryl_halide", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Doyle Lab rxnpredict release; exact final-paper partition is not specified there", |
| "original_publication": "Ahneman et al., Science 360, 186-190 (2018), DOI 10.1126/science.aar5169", |
| "parser": "parse_buchwald_hartwig", |
| "preprocessing_assumptions": "Preserve all rows; ignore upstream procedure text and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "8dac33c327427bb0e035b719485091c084a87e68be2f48509ca294e11571ce49" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (yield percent)", |
| "task_id": "buchwald_hartwig_5" |
| }, |
| { |
| "artifact_ids": [ |
| "additive_1" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/additives/additive_rxn_screening_plate_1.csv" |
| ], |
| "expected_rows": 720, |
| "family_id": "ni_additive", |
| "input_fields": [ |
| "aryl_halide_smiles", |
| "acid_smiles", |
| "additive_smiles", |
| "product_smiles", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Science supplementary data; benchmark excludes one of 721 screened additives without a published rule", |
| "original_publication": "Prieto Kullmer et al., Science 376, 532-539 (2022), DOI 10.1126/science.abn1885", |
| "parser": "parse_ni_additive", |
| "preprocessing_assumptions": "Preserve the exact 720-row paper landscape and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "15999eaff2d46bd4d6390ea8303da14e5b8415ab059815e0ac47fbd39cc70efe" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (UV210 product area)", |
| "task_id": "ni_additive_1" |
| }, |
| { |
| "artifact_ids": [ |
| "additive_2" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/additives/additive_rxn_screening_plate_2.csv" |
| ], |
| "expected_rows": 720, |
| "family_id": "ni_additive", |
| "input_fields": [ |
| "aryl_halide_smiles", |
| "acid_smiles", |
| "additive_smiles", |
| "product_smiles", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Science supplementary data; benchmark excludes one of 721 screened additives without a published rule", |
| "original_publication": "Prieto Kullmer et al., Science 376, 532-539 (2022), DOI 10.1126/science.abn1885", |
| "parser": "parse_ni_additive", |
| "preprocessing_assumptions": "Preserve the exact 720-row paper landscape and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "ce43af4b460f1b6eb787fb2b8701a45cd6f66b864603fc37b421a80ee881d831" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (UV210 product area)", |
| "task_id": "ni_additive_2" |
| }, |
| { |
| "artifact_ids": [ |
| "additive_3" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/additives/additive_rxn_screening_plate_3.csv" |
| ], |
| "expected_rows": 720, |
| "family_id": "ni_additive", |
| "input_fields": [ |
| "aryl_halide_smiles", |
| "acid_smiles", |
| "additive_smiles", |
| "product_smiles", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Science supplementary data; benchmark excludes one of 721 screened additives without a published rule", |
| "original_publication": "Prieto Kullmer et al., Science 376, 532-539 (2022), DOI 10.1126/science.abn1885", |
| "parser": "parse_ni_additive", |
| "preprocessing_assumptions": "Preserve the exact 720-row paper landscape and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "3002576f31a20a6d04cf17ccc9a15142a4b0f75197bbb479d657a68d26acac10" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (UV210 product area)", |
| "task_id": "ni_additive_3" |
| }, |
| { |
| "artifact_ids": [ |
| "additive_4" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/additives/additive_rxn_screening_plate_4.csv" |
| ], |
| "expected_rows": 720, |
| "family_id": "ni_additive", |
| "input_fields": [ |
| "aryl_halide_smiles", |
| "acid_smiles", |
| "additive_smiles", |
| "product_smiles", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Science supplementary data; benchmark excludes one of 721 screened additives without a published rule", |
| "original_publication": "Prieto Kullmer et al., Science 376, 532-539 (2022), DOI 10.1126/science.abn1885", |
| "parser": "parse_ni_additive", |
| "preprocessing_assumptions": "Preserve the exact 720-row paper landscape and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "8f6f3190527e529eaa5914ec0fbd6fc1eb9fcbc2efca3090cae3ac201e938d55" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (UV210 product area)", |
| "task_id": "ni_additive_4" |
| }, |
| { |
| "artifact_ids": [ |
| "suzuki" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/suzuki-miyaura/suzuki_miyaura_data.csv" |
| ], |
| "expected_rows": 5760, |
| "family_id": "suzuki_miyaura", |
| "input_fields": [ |
| "electrophile_smiles", |
| "nucleophile_smiles", |
| "catalyst_smiles", |
| "ligand_smiles", |
| "base_smiles", |
| "solvent_smiles", |
| "reaction_smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Science dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Science Data File S1; final benchmark SMILES normalization is not fully specified", |
| "original_publication": "Perera et al., Science 359, 429-434 (2018), DOI 10.1126/science.aap9112", |
| "parser": "parse_suzuki_miyaura", |
| "preprocessing_assumptions": "Preserve all published benchmark rows and render locally.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "261c18daefd71736da8cd14d55dd79dada72fcc9c4a644afbc988b5b71182861" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (yield)", |
| "task_id": "suzuki_miyaura" |
| }, |
| { |
| "artifact_ids": [ |
| "sulfonamide" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/alphaswarm/641b25882e707b9e0c0a5550703879a39dd3afe8/data/HTE_datasets/pd_sulfonamide_SURF.csv" |
| ], |
| "expected_rows": 585, |
| "family_id": "pd_sulfonamide", |
| "input_fields": [ |
| "temperature_deg_c", |
| "time_h", |
| "starting_materials", |
| "reagents", |
| "catalyst", |
| "ligand", |
| "solvent", |
| "product_smiles" |
| ], |
| "license": "MIT", |
| "maximize": true, |
| "original_data_source": "AlphaSwarm first-party HTE dataset", |
| "original_publication": "Schlama et al., Chem (2026), DOI 10.1016/j.chempr.2026.103035", |
| "parser": "parse_pd_sulfonamide", |
| "preprocessing_assumptions": "Preserve all 585 experimental rows; AP selectivity remains an input-excluded auxiliary outcome.", |
| "raw_format": "CSV", |
| "redistribution_status": "repository permits redistribution under MIT; materializer still downloads from source", |
| "sha256": [ |
| "5cff61e41549e2251f5716c908667af07c26c2474f876694bc7dd0ccd630cc8f" |
| ], |
| "source_provider": "AlphaSwarm GitHub", |
| "source_version": "641b25882e707b9e0c0a5550703879a39dd3afe8", |
| "target_field": "AP yield", |
| "task_id": "pd_sulfonamide" |
| }, |
| { |
| "artifact_ids": [ |
| "reductive_amination" |
| ], |
| "domain": "organic_synthesis", |
| "download_urls": [ |
| "https://static-content.springer.com/esm/art%3A10.1038%2Fs44160-023-00351-1/MediaObjects/44160_2023_351_MOESM2_ESM.xlsx" |
| ], |
| "expected_rows": 768, |
| "family_id": "reductive_amination", |
| "input_fields": [ |
| "core_smiles", |
| "building_block", |
| "building_block_smiles", |
| "product_smiles", |
| "acetic_acid_equiv", |
| "ttip_equiv", |
| "solvent", |
| "concentration" |
| ], |
| "license": "public supplementary data; redistribution terms not explicitly granted", |
| "maximize": true, |
| "original_data_source": "Nature Supplementary Data 1", |
| "original_publication": "Gesmundo et al., Nature Synthesis 2, 1082-1091 (2023), DOI 10.1038/s44160-023-00351-1", |
| "parser": "parse_reductive_amination", |
| "preprocessing_assumptions": "Read the named sheet and preserve every data row without aggregation.", |
| "raw_format": "XLSX, sheet reductive_amination_screen_opt", |
| "redistribution_status": "source download only; do not mirror", |
| "sha256": [ |
| "bc61800940c839ed037979d05610d25c1b6a8c0a7788c8bcb8fffe8a7bf99bb8" |
| ], |
| "source_provider": "Springer Nature", |
| "source_version": "version of record, Supplementary Data 1", |
| "target_field": "Approx. % Conv.", |
| "task_id": "reductive_amination" |
| }, |
| { |
| "artifact_ids": [ |
| "catechol" |
| ], |
| "domain": "process_chemistry", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/jpfolch/catechol_solvent_selection/0d8e3f41f33eb9e23e35854c9dbf12b3e99bf727/data/full_data/catechol_full_data_yields.csv" |
| ], |
| "expected_rows": 1227, |
| "family_id": "catechol_rearrangement", |
| "input_fields": [ |
| "solvent_a", |
| "solvent_b", |
| "solvent_b_fraction", |
| "residence_time", |
| "temperature", |
| "solvent_smiles" |
| ], |
| "license": "MIT", |
| "maximize": true, |
| "original_data_source": "Catechol Benchmark first-party repository", |
| "original_publication": "Boyne et al., NeurIPS Datasets and Benchmarks (2025), arXiv 2506.07619", |
| "parser": "parse_catechol", |
| "preprocessing_assumptions": "Set selectivity to zero when P2+P3 is zero; retain repeated measurements.", |
| "raw_format": "CSV", |
| "redistribution_status": "repository permits redistribution under MIT; materializer still downloads from source", |
| "sha256": [ |
| "62d2e25e6ef3de018210c0a2115988ebbbd2969ab6e2072ad610706b29c8f392" |
| ], |
| "source_provider": "Catechol Benchmark GitHub", |
| "source_version": "0d8e3f41f33eb9e23e35854c9dbf12b3e99bf727", |
| "target_field": "5*(P2+P3) + P2/(P2+P3) - 3*(T-175)/50 - residence_time/20", |
| "task_id": "catechol_rearrangement" |
| }, |
| { |
| "artifact_ids": [ |
| "hplc" |
| ], |
| "domain": "process_chemistry", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/the-matter-lab/olympus/440b6b58ebfcaa2391cff7e94b570fb4fda98d68/src/olympus/datasets/dataset_hplc/data.csv" |
| ], |
| "expected_rows": 1386, |
| "family_id": "hplc", |
| "input_fields": [ |
| "sample_loop", |
| "additional_volume", |
| "tubing_volume", |
| "sample_flow", |
| "push_speed", |
| "wait_time" |
| ], |
| "license": "MIT", |
| "maximize": true, |
| "original_data_source": "Olympus dataset_hplc", |
| "original_publication": "Hase et al., Machine Learning Science and Technology 2, 035021 (2021), DOI 10.1088/2632-2153/abedc8", |
| "parser": "parse_hplc", |
| "preprocessing_assumptions": "Assign columns from pinned Olympus config.json; no row filtering.", |
| "raw_format": "headerless CSV", |
| "redistribution_status": "repository permits redistribution under MIT; materializer still downloads from source", |
| "sha256": [ |
| "9c94222798229c1391f75445f44d9c0ed285e83c1b1e0608ab76b28bf05decef" |
| ], |
| "source_provider": "Olympus GitHub", |
| "source_version": "440b6b58ebfcaa2391cff7e94b570fb4fda98d68", |
| "target_field": "peak_area", |
| "task_id": "hplc" |
| }, |
| { |
| "artifact_ids": [ |
| "fullerenes" |
| ], |
| "domain": "process_chemistry", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/the-matter-lab/olympus/440b6b58ebfcaa2391cff7e94b570fb4fda98d68/src/olympus/datasets/dataset_fullerenes/data.csv" |
| ], |
| "expected_rows": 246, |
| "family_id": "fullerenes", |
| "input_fields": [ |
| "reaction_time", |
| "sultine_to_c60_ratio", |
| "temperature" |
| ], |
| "license": "MIT", |
| "maximize": true, |
| "original_data_source": "Olympus dataset_fullerenes", |
| "original_publication": "Walker et al., Reaction Chemistry and Engineering 2, 785-798 (2017)", |
| "parser": "parse_fullerenes", |
| "preprocessing_assumptions": "Assign columns from pinned Olympus config.json; no row filtering.", |
| "raw_format": "headerless CSV", |
| "redistribution_status": "repository permits redistribution under MIT; materializer still downloads from source", |
| "sha256": [ |
| "87aa0927f0180a0f7d46dffb0b707df5caccc879492dbc0688ac3252414d4441" |
| ], |
| "source_provider": "Olympus GitHub", |
| "source_version": "440b6b58ebfcaa2391cff7e94b570fb4fda98d68", |
| "target_field": "product mole fraction", |
| "task_id": "fullerenes" |
| }, |
| { |
| "artifact_ids": [ |
| "c2_yield" |
| ], |
| "domain": "materials_catalysis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/c2-yield/c2_yield_data.csv" |
| ], |
| "expected_rows": 1180, |
| "family_id": "c2_yield", |
| "input_fields": [ |
| "support", |
| "metal_1", |
| "metal_1_mol_percent", |
| "metal_2", |
| "metal_2_mol_percent", |
| "metal_3", |
| "metal_3_mol_percent", |
| "reaction_temperature", |
| "gas_flows", |
| "contact_time" |
| ], |
| "license": "Apache-2.0 repository; underlying catalyst dataset rights not separately declared", |
| "maximize": true, |
| "original_data_source": "BO-LIFT oxidative methane coupling table; exact 1180-row subset rule is unpublished", |
| "original_publication": "Caldas Ramos et al., Bayesian Optimization of Catalysts With In-context Learning, arXiv 2304.05341", |
| "parser": "parse_c2_yield", |
| "preprocessing_assumptions": "Preserve the exact published 1180-row subset; ignore upstream procedure and feature columns.", |
| "raw_format": "CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "ed8673d7a4d153246d4f5d69aec016cef3f773eff0c39a917a89c970f0a376a7" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "objective (C2 yield)", |
| "task_id": "c2_yield" |
| }, |
| { |
| "artifact_ids": [ |
| "oer" |
| ], |
| "domain": "materials_catalysis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/the-matter-lab/olympus/440b6b58ebfcaa2391cff7e94b570fb4fda98d68/src/olympus/datasets/dataset_oer_plate_3496/data.csv" |
| ], |
| "expected_rows": 2121, |
| "family_id": "oer", |
| "input_fields": [ |
| "ni_load", |
| "fe_load", |
| "co_load", |
| "mn_load", |
| "ce_load", |
| "la_load" |
| ], |
| "license": "MIT", |
| "maximize": false, |
| "original_data_source": "Olympus dataset_oer_plate_3496", |
| "original_publication": "Hase et al., Machine Learning Science and Technology 2, 035021 (2021), DOI 10.1088/2632-2153/abedc8", |
| "parser": "parse_oer", |
| "preprocessing_assumptions": "Preserve positive overpotential from Olympus; do not flip labels.", |
| "raw_format": "headerless CSV", |
| "redistribution_status": "repository permits redistribution under MIT; materializer still downloads from source", |
| "sha256": [ |
| "3c70049ccfdd11bc05d1777421fc4c724d2b2d4a86c12b8759079609912cfade" |
| ], |
| "source_provider": "Olympus GitHub", |
| "source_version": "440b6b58ebfcaa2391cff7e94b570fb4fda98d68", |
| "target_field": "overpotential", |
| "task_id": "oer" |
| }, |
| { |
| "artifact_ids": [ |
| "vapdiff" |
| ], |
| "domain": "materials_catalysis", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/the-matter-lab/olympus/440b6b58ebfcaa2391cff7e94b570fb4fda98d68/src/olympus/datasets/dataset_vapdiff_crystal/data.csv" |
| ], |
| "expected_rows": 918, |
| "family_id": "vapdiff", |
| "input_fields": [ |
| "organic", |
| "organic_molarity", |
| "solvent", |
| "solvent_molarity", |
| "inorganic_molarity", |
| "acid_molarity", |
| "alpha_vial_volume", |
| "beta_vial_volume", |
| "reaction_time", |
| "reaction_temperature" |
| ], |
| "license": "MIT", |
| "maximize": true, |
| "original_data_source": "Olympus dataset_vapdiff_crystal", |
| "original_publication": "Hase et al., Machine Learning Science and Technology 2, 035021 (2021), DOI 10.1088/2632-2153/abedc8", |
| "parser": "parse_vapdiff", |
| "preprocessing_assumptions": "Map the four ordered labels exactly as declared; preserve all rows.", |
| "raw_format": "headerless CSV", |
| "redistribution_status": "repository permits redistribution under MIT; materializer still downloads from source", |
| "sha256": [ |
| "27fa19a45ace1538556c3869be71615486225fc80399a2c2dbafa0582a119a3a" |
| ], |
| "source_provider": "Olympus GitHub", |
| "source_version": "440b6b58ebfcaa2391cff7e94b570fb4fda98d68", |
| "target_field": "crystal_score ordinal clear_solution=1 through large_crystallites=4", |
| "task_id": "vapdiff" |
| }, |
| { |
| "artifact_ids": [ |
| "redox" |
| ], |
| "domain": "molecular_design", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/molecules/redox_mer_with_iupac.csv.gz" |
| ], |
| "expected_rows": 1407, |
| "family_id": "redox", |
| "input_fields": [ |
| "smiles", |
| "iupac_name" |
| ], |
| "license": "Apache-2.0 repository; underlying molecular data rights not separately declared", |
| "maximize": false, |
| "original_data_source": "original quantum-chemistry dataset; exact IUPAC-enriched benchmark table is a reproduction artifact", |
| "original_publication": "Agarwal et al., Chemistry of Materials 33, 8133-8144 (2021), DOI 10.1021/acs.chemmater.1c02040", |
| "parser": "parse_redox", |
| "preprocessing_assumptions": "Preserve every row and the original Ered values.", |
| "raw_format": "gzip CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "33a1ece8fae9b2ef71882b03f7c656d708fb979f3686ac280d9a6fa6f1139c1f" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "Ered", |
| "task_id": "redox" |
| }, |
| { |
| "artifact_ids": [ |
| "redox" |
| ], |
| "domain": "molecular_design", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/molecules/redox_mer_with_iupac.csv.gz" |
| ], |
| "expected_rows": 1407, |
| "family_id": "solvation", |
| "input_fields": [ |
| "smiles", |
| "iupac_name" |
| ], |
| "license": "Apache-2.0 repository; underlying molecular data rights not separately declared", |
| "maximize": false, |
| "original_data_source": "original quantum-chemistry dataset; exact IUPAC-enriched benchmark table is a reproduction artifact", |
| "original_publication": "Agarwal et al., Chemistry of Materials 33, 8133-8144 (2021), DOI 10.1021/acs.chemmater.1c02040", |
| "parser": "parse_solvation", |
| "preprocessing_assumptions": "Preserve every row and the original Gsol values.", |
| "raw_format": "gzip CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "33a1ece8fae9b2ef71882b03f7c656d708fb979f3686ac280d9a6fa6f1139c1f" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "Gsol", |
| "task_id": "solvation" |
| }, |
| { |
| "artifact_ids": [ |
| "kinase" |
| ], |
| "domain": "molecular_design", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/molecules/enamine10k.csv.gz" |
| ], |
| "expected_rows": 10449, |
| "family_id": "kinase", |
| "input_fields": [ |
| "smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Enamine subset rights not separately declared", |
| "maximize": false, |
| "original_data_source": "original Enamine virtual-screening pool; exact 10449-row benchmark subset rule is unpublished", |
| "original_publication": "Graff et al., Chemical Science 12, 7866-7881 (2021), DOI 10.1039/D0SC06805E", |
| "parser": "parse_kinase", |
| "preprocessing_assumptions": "Preserve the exact paper candidate pool and docking scores.", |
| "raw_format": "gzip CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "c3ee8b15c63482458c6558c2ddc282280db20d86730a58831a744a6df348e2a1" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "score (docking score)", |
| "task_id": "kinase" |
| }, |
| { |
| "artifact_ids": [ |
| "photoswitch" |
| ], |
| "domain": "molecular_design", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/Ryan-Rhys/The-Photoswitch-Dataset/e30d68287d7803bc0199604e2693ef50b5ee6b3b/dataset/photoswitches.csv" |
| ], |
| "expected_rows": 392, |
| "family_id": "photoswitch", |
| "input_fields": [ |
| "smiles" |
| ], |
| "license": "MIT", |
| "maximize": true, |
| "original_data_source": "The Photoswitch Dataset first-party repository", |
| "original_publication": "Griffiths et al., Chemical Science 13, 13541-13551 (2022), DOI 10.1039/D2SC04306H", |
| "parser": "parse_photoswitch", |
| "preprocessing_assumptions": "Keep the 392 rows with a reported E-isomer pi-pi* wavelength; preserve duplicate SMILES measurements.", |
| "raw_format": "CSV", |
| "redistribution_status": "repository permits redistribution under MIT; materializer still downloads from source", |
| "sha256": [ |
| "4d18321fea3618acd4d7910f5e2a6e4da20640dfcfc43e939e60a96baf78ed09" |
| ], |
| "source_provider": "The Photoswitch Dataset GitHub", |
| "source_version": "e30d68287d7803bc0199604e2693ef50b5ee6b3b", |
| "target_field": "E isomer pi-pi* wavelength in nm", |
| "task_id": "photoswitch" |
| }, |
| { |
| "artifact_ids": [ |
| "pce" |
| ], |
| "domain": "molecular_design", |
| "download_urls": [ |
| "https://raw.githubusercontent.com/schwallergroup/gollum/fef07b903fa37c00b3b9ac02e9d131cb5accafd9/data/molecules/photovoltaics_pce10k.csv.gz" |
| ], |
| "expected_rows": 10000, |
| "family_id": "pce", |
| "input_fields": [ |
| "smiles" |
| ], |
| "license": "Apache-2.0 repository; underlying Harvard OPV data rights not separately declared", |
| "maximize": true, |
| "original_data_source": "Harvard Organic Photovoltaic Dataset; exact 10000-row subset rule is unpublished", |
| "original_publication": "Lopez et al., Scientific Data 3, 160086 (2016), DOI 10.1038/sdata.2016.86", |
| "parser": "parse_pce", |
| "preprocessing_assumptions": "Preserve the exact paper candidate pool and PCE values.", |
| "raw_format": "gzip CSV", |
| "redistribution_status": "source download only; no aggregate redistribution asserted", |
| "sha256": [ |
| "b4fe58b414e70d9626f8e4cd97378bb9d9522e733f9c9d5d4b7297c09382adb5" |
| ], |
| "source_provider": "GOLLuM publication repository, pinned reproduction artifact", |
| "source_version": "fef07b903fa37c00b3b9ac02e9d131cb5accafd9 / Zenodo v0.1.0", |
| "target_field": "pce", |
| "task_id": "pce" |
| } |
| ] |
|
|
