README.md

metadata

title: TwinBooster
emoji: 👁️
colorFrom: gray
colorTo: indigo
sdk: gradio
sdk_version: 4.44.1
app_file: app.py
pinned: false
python_version: 3.1

Local development

Install dependencies (Python 3.9+ recommended):

py -3 -m pip install -r requirements.txt

Run the Gradio demo:

py -3 app.py

Usage:

• Paste SMILES (one per line) and a bioassay description, then click Run prediction.
• Use Download / refresh models if the pretrained weights are not present yet.
• Download predictions as CSV or Excel from the output panel.

Weights:

• All weights are pulled from public Hugging Face repos on first run and cached under ~/.cache/twinbooster:
  • Text encoder: mschuh/PubChemDeBERTa-augmented
  • LightGBM model: HF_LGBM_REPO env var (defaults to mschuh/TwinBooster-lgbm)
  • Barlow Twins model: HF_BT_REPO env var (defaults to mschuh/TwinBooster-bt)
• If the repos are public on HF LFS, no additional setup is required on Spaces; downloads are automatic and reused on subsequent runs.

ZeroGPU setup (Hugging Face Spaces)

• In the Space settings, choose the ZeroGPU hardware tier and Python 3.10 or 3.12 (both supported on ZeroGPU).
• The GPU workload is isolated in _gpu_predict, decorated with @spaces.GPU(duration=120), so a GPU is provisioned only for the inference step.
• Queueing is enabled with a single worker (demo.queue(concurrency_count=1)) to match the one-at-a-time ZeroGPU execution model.
• To avoid spending GPU time on downloads, click Download / refresh models once after each deployment to prefetch weights on CPU.
• If inference ever needs more time, adjust the duration parameter in app.py, but keep it as low as practical to respect ZeroGPU queue fairness.
• A lightweight, bundled twinbooster shim (version 0.3.1) is shipped in ./twinbooster/ to avoid PyPI's Python 3.8 restriction on the official wheels. No external install is required; the public API used by the app is preserved.
• huggingface_hub is pinned to <1.0.0 because Gradio OAuth still imports HfFolder, which was removed in 1.x; keep this constraint to avoid startup import errors on ZeroGPU.