---
license: mit
---
# 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

```text
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](datasets/artifacts.json) records their sizes and SHA-256
hashes. Prepared data, generated outputs, and machine-specific manifests are not
published here.

- [AbSynth](datasets/absynth): the supplied raw CSV. The import recipe remains
  unverified; preserve the source export when preparing experiments.
- [USPTO-MIT](datasets/uspto_mit): the unchanged ZIP downloaded from the original
  [MolecularTransformerData source](https://ibm.box.com/v/MolecularTransformerData).
  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](datasets/uspto_synplan): `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](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.