| --- |
| pretty_name: Retrocomposite experiment data |
| tags: |
| - chemistry |
| - retrosynthesis |
| - synplanner |
| - reaction-rules |
| --- |
| |
| # Retrocomposite datasets |
|
|
| Prepared data for [Protolaw/retrocomposite](https://github.com/Protolaw/retrocomposite). |
|
|
| The [verified composite release](https://huggingface.co/datasets/Protolaw/retrocomposite-data/tree/e4e575d7a9e066eca65f43fc3fde5b905b0cf309/releases/n1-n5-composites-inchi-v1) is **`n1-n5-composites-inchi-v1`**, pinned at |
| `e4e575d7a9e066eca65f43fc3fde5b905b0cf309`. It contains both composite cohorts, unchanged single-step data and |
| union stock, new InChI-grouped splits, and complete selection/support audits. |
| All 62 payload files passed anonymous download and SHA-256 checks; all three |
| relocated splits loaded successfully. The full code suite passes 80 tests. |
|
|
| | Cohort | Rules | Product/rule pairs | Train | Validation | |
| | --- | ---: | ---: | ---: | ---: | |
| | Single-step | 11,209 | 57,381 | 51,642 | 5,739 | |
| | Primary composites | 3,185 | 4,232 | 3,809 | 423 | |
| | Patent-disjoint composites | 2,322 | 2,988 | 2,689 | 299 | |
|
|
|
|
| ## Contents and protocol |
|
|
| The release contains native SynPlanner rule TSVs and corresponding product/rule |
| policy-data TSVs, certified composite decomposition records, occurrence/support |
| audits, the 20,087-molecule union leaf stock and planning targets, and all three |
| portable grouped train/validation splits. Composite target graphs preserve every |
| row and label. No trained weights are included. |
|
|
| Inputs are the cleaned standalone n1/n5 files selected on 2026-10-25: 10,000 routes |
| each, SHA-256 prefixes `c1e396cd` and `5a27be2e`. The updated standalone n1 |
| composite library uses identity v3. Only its 13,121 certified linear links enter |
| selection; branched and uncertified constructions are excluded. |
|
|
| Composite supervision uses eligible n1 root/internal motif targets from tactics |
| shared with n5. E1 removes n1 routes with an n5 final target; E2 removes motif |
| inputs present at any n5 root/internal nonterminal node; E3 removes occurrences |
| containing an ordered adjacent pair of InChI reaction signatures present in n5. |
| Each signature retains its product, complete reactant multiset and side roles; |
| reactant multiplicity and reaction order matter. Middle-field reagents are ignored. |
| Standard InChI is stereo-free and normalizes supported tautomers. Atom-map and |
| exact graph-state differences do not rescue E3 matches. Exact graph comparisons |
| are diagnostic only: `{'different': 1, 'match': 7098}` witness statuses. |
| The additional sensitivity cohort excludes n1 routes sharing a patent-document |
| ID with n5. Patent families are not inferred. |
|
|
| Primary retains 4,243 certified links supporting 2,221 |
| tactics; patent-disjoint retains 2,996 links and 1,663 tactics. |
| The full selection has 1 links with eligibility errors and |
| zero n5 reference-index errors. The single error is on already-excluded n1 route 434: source and library inputs |
| agree, but model-input canonicalization changes a tautomer that Standard InChI |
| distinguishes. It enters neither cohort. Every retained occurrence was rechecked |
| against the frozen indexes. Full witnesses and support losses accompany the data. |
|
|
| The seed-42 splits group by molecule InChI and all supporting routes. They preserve |
| training support for every rule and have zero molecule/route/group overlap. |
| Validation coverage is sparse: 9,236 |
| single-step, 2,867 primary and |
| 2,089 sensitivity rules have |
| no validation example. Review this limitation before model selection. |
|
|
| Single-step supervision intentionally uses n1+n5, and n5 informs the shared-tactic |
| vocabulary. This is a controlled action-space comparison, not an unseen-molecule |
| or standard held-out PaRoutes benchmark. Route 9035's inferred tautomer-only step |
| and unresolved cyclization split remain upstream step-granularity questions. |
|
|
| ## Download |
|
|
| ```sh |
| python scripts/hub_artifacts.py download --kind dataset \ |
| --release n1-n5-composites-inchi-v1 --revision e4e575d7a9e066eca65f43fc3fde5b905b0cf309 \ |
| --output data/releases/n1-n5-composites-inchi-v1 |
| ``` |
|
|
| The helper in the [project](https://github.com/Protolaw/retrocomposite) verifies |
| all checksums and records the immutable commit. The preserved source snapshots |
| and setup script recreate the environment. See the |
| [mobility guide](https://github.com/Protolaw/retrocomposite/blob/main/docs/MOBILITY.md). |
| Model runs will be stored separately at |
| [Protolaw/retrocomposite-models](https://huggingface.co/Protolaw/retrocomposite-models). |
|
|
| ## Correction and historical release |
|
|
| The source-error interpretation in `audits/n1-n5-input-readiness-v1` was incorrect. |
| The three reported n5 precursor mismatches were false positives caused by |
| Retrocomposite's asymmetric extra canonicalization; stored mapped precursors |
| matched their route children. Stereo-free Chython InChI resolves these checks. |
| The new release completes indexing and cohort selection with unchanged sources. |
| See the [versioned correction](https://huggingface.co/datasets/Protolaw/retrocomposite-data/tree/main/audits/n1-n5-input-readiness-correction-v2). |
| Historical files and immutable revisions remain available. |
|
|
| `n1-n5-single-step-v1` at `4ba2b7f366ea881825fbebe343ccefdd7899af42` remains the |
| historical single-step release. Its rules, data and stock are unchanged here, |
| but its version-1 SMILES split is superseded by new InChI assignments. Identical |
| partition sizes do not mean identical assignments. |
|
|
| No original source dataset license is replaced by this repository; source terms |
| and provenance remain applicable to each release. |
|
|
