README.md

metadata

pretty_name: AlphaEnzyme data
tags:
  - enzyme
  - protein
  - biology

AlphaEnzyme data

Released input tables and supporting assets for the AlphaEnzyme specificity, kinetics, and mutation tasks. The corresponding code is available in the liuyong branch of the AlphaEnzyme repository. Model checkpoints are published separately at GENTEL-Lab/AlphaEnzyme.

Contents

• inputs/specificity/: training, validation, and evaluation tables; reference banks and reaction fingerprints.
• inputs/kinetics/: training, validation, and test tables; row-level auxiliary data, normalization statistics, and descriptor banks.
• inputs/mutation/: variant tables, fold definitions, fold row/index files, normalization files, and component inputs.
• inputs/CONTRACT.json: machine-readable file layout.
• inputs/README.md: detailed directory instructions.

Download into the AlphaEnzyme project root:

hf download GENTEL-Lab/AlphaEnzyme-data --type dataset --local-dir data

This recreates data/inputs/. Large per-pair Pairformer/ESMC feature caches are not included; see docs/NEW_DATA.md in the code repository for feature-generation commands. The repository contains task input files, not a single table directly loadable by the Hugging Face datasets library.

SHA256SUMS records the SHA-256 digest of each released file.