Manajit/SynplannerChemformer

SynPlanner Chemformer artifacts

Model checkpoints and raw reaction datasets for the Chemformer workflows project. The existing model's MIT declaration is preserved in models/uncertain/README.md. Dataset sources retain their own usage and citation terms.

Repository layout

datasets/
  README.md
  artifacts.json
  absynth/
    README.md
    dataset.yaml
    raw/absynth_full_filtered_classed.csv
  uspto_mit/
    README.md
    dataset.yaml
    raw/molecular_transformer_data.zip
  uspto_synplan/
    README.md
    uspto_synplan_old/
      README.md
      dataset.yaml
      uspto_synplan.smi.zip
    uspto_synplan_final/
      README.md
      passed_reactions.smi.zip
      rules_extraction.yaml
      provenance.json
models/
  README.md
  uspto_mit/README.md
  uspto_synplanner/
    README.md
    random/README.md
    harsh/README.md
  uncertain/
    .gitattributes
    last.ckpt
    hparams.yaml
    README.md

Datasets

Raw source artifacts and their dataset versions are documented below. datasets/artifacts.json records their sizes and SHA-256 hashes. Prepared data, generated outputs, and machine-specific manifests are not published here.

• AbSynth: the supplied raw CSV. The import recipe remains unverified; preserve the source export when preparing experiments.
• USPTO-MIT: the unchanged ZIP downloaded from the original MolecularTransformerData source. The ZIP includes several variants; the documented benchmark uses non-augmented MIT_separated with 409,035 training, 30,000 validation, and 40,000 test rows.
• USPTO-SynPlanner: uspto_synplan_old preserves the original 973,640 reactions; uspto_synplan_final contains the 851,479 original records supporting templates retained after extraction filtering and popularity ≥3. The dataset README documents their exact relationship.

Models

models/uspto_mit/ and models/uspto_synplanner/{random,harsh}/ are placeholders. Their README files keep these otherwise-empty directories visible on the Hub.

The original four files are preserved under models/uncertain. The checkpoint's dataset, split, and reagent condition are not documented, so moving it does not assign it to a benchmark. Its SHA-256 remains 649e40511d6632d64e405432d7397d3b9fdb41434442e48e88eba658524f43d1.

A root .gitattributes is retained for large-file handling. The original contents remain available in models/uncertain/.gitattributes as well.