| { |
| "benchmark_final_hf_columns": [ |
| { |
| "name": "Unique_identifier", |
| "type": "string", |
| "description": "Unique row identifier, e.g. USPTO_US03930836_0. Use this column to join split files." |
| }, |
| { |
| "name": "OriginalReaction", |
| "type": "string", |
| "description": "Original USPTO reaction SMILES before any curation or canonicalization." |
| }, |
| { |
| "name": "InputReaction", |
| "type": "string", |
| "description": "Model input: atom-imbalanced reaction SMILES with reagents moved to the reactant side (reactants.reagents>>incomplete_product)." |
| }, |
| { |
| "name": "TargetReaction", |
| "type": "string", |
| "description": "Ground-truth target: full atom- and charge-balanced reaction SMILES from FlowER." |
| }, |
| { |
| "name": "TargetReaction_with_stereo", |
| "type": "string", |
| "description": "Target reaction with stereochemistry transferred back from the original USPTO record. Null where stereo could not be resolved." |
| }, |
| { |
| "name": "has_unresolved_stereo", |
| "type": "boolean", |
| "description": "True if one or more stereocentres in the FlowER reaction could not be resolved from the USPTO record." |
| }, |
| { |
| "name": "CanonicalOriginalReaction", |
| "type": "string", |
| "description": "Canonicalized original USPTO reaction in standard reactants>reagents>products format, no atom mapping." |
| }, |
| { |
| "name": "CanonicalReaction", |
| "type": "string", |
| "description": "Canonicalised reaction with reagents identified based on atom mapping (similar to USPTO Stereo) " |
| }, |
| { |
| "name": "MissingNrAtoms", |
| "type": "integer", |
| "description": "Number of heavy atoms present in the target but missing from the input product side. Primary difficulty axis. Based on CanonicalReaction to avoid counting reagents as missing atoms." |
| }, |
| { |
| "name": "MissingNrCarbons", |
| "type": "integer", |
| "description": "Number of carbon atoms present in the target but missing from the input product side. Based on CanonicalReaction to avoid counting reagents." |
| }, |
| { |
| "name": "MissingMw", |
| "type": "float", |
| "description": "Molecular weight (Da) of the missing fragment (target minus input product). Based on CanonicalReaction to avoid counting reagents." |
| }, |
| { |
| "name": "IsBalanced", |
| "type": "boolean", |
| "description": "True if the CanonicalReaction record is already atom-balanced before curation." |
| }, |
| { |
| "name": "Balance", |
| "type": "string", |
| "description": "String that describes the type and number of missing atoms." |
| }, |
| { |
| "name": "rxn_class", |
| "type": "string", |
| "description": "USPTO reaction class label (NameRxn classification)." |
| }, |
| { |
| "name": "1kTPLLabel", |
| "type": "string", |
| "description": "Reaction template label from the 1 000 most common templates. Null if the reaction does not match any of the top-1k templates." |
| }, |
| { |
| "name": "FlowER_ID", |
| "type": "string", |
| "description": "Identifier of the linked FlowER mechanistic reaction step. Used to trace provenance back to the FlowER dataset." |
| }, |
| { |
| "name": "PatentNumber", |
| "type": "string", |
| "description": "USPTO patent number from which the reaction was extracted." |
| }, |
| { |
| "name": "ParagraphNum", |
| "type": "integer", |
| "description": "Paragraph number within the patent from which the reaction was extracted." |
| }, |
| { |
| "name": "Year", |
| "type": "integer", |
| "description": "Year the USPTO patent was filed." |
| } |
| ], |
| "split_files": { |
| "description": "Each split file contains Unique_identifier, row_index, and a split assignment column. Join on Unique_identifier. Values: 0=train, 1=valid, 2=test.", |
| "files": [ |
| { |
| "folder": "random_splits/", |
| "split_column": "random_split", |
| "description": "5 random train/valid/test splits (rep0-rep4). Seeds 42-46." |
| }, |
| { |
| "folder": "group_splits/", |
| "split_column": "group_split", |
| "description": "5 group-OOD splits based on DRFP fingerprint clustering. Test set contains reaction groups not seen during training." |
| }, |
| { |
| "folder": "extreme_ood_splits/", |
| "split_column": "extreme_ood_split", |
| "description": "5 extreme OOD splits using KNN-graph separation. Test set is maximally dissimilar from the training set by Tanimoto distance." |
| } |
| ] |
| } |
| } |
|
|
