OpenADMET PXR Blind Challenge

Predict pEC50 of human PXR (NR1I2) induction. Two-phase challenge ending 2026-07-01.

This repo is split into two phases:

• phase1/ — Apr 1 – May 26, 2026. Complete record of the Phase 1 campaign: 175+ scripts, 28-base meta-stack, final live-leaderboard rank 9 on Analog Set 1 → final combined rank 31 (RAE 0.5796, MAE 0.4391, handle red-orange). Read phase1/README.md for the summary, phase1/PLAN.md for the per-script ledger, phase1/NARRATIVE.md for the methodology talk.
• phase2/ — May 26 – Jul 1, 2026. Retrospective + Phase 2 game plan. Phase 2 evaluates on the previously hidden Analog Set 2 (no live leaderboard). New data: unblinded Analog Set 1 labels + crudes_htchem + semi_pure_htchem. Read phase2/RETROSPECTIVE.md for what Phase 1 taught us and phase2/PLAN.md for what's next.

Working tree layout

The Phase 1 working tree (scripts/, data/, results/, figures/) stays at repo root — those paths are referenced by ~200 scripts and ~500 cached artifacts. Phase 2 work goes under phase2/scripts and phase2/data; shared Phase 1 artifacts are read from the root paths.

pxr-challenge/
  phase1/                 # Phase 1 docs (archived)
    README.md  NARRATIVE.md  PLAN.md
  phase2/                 # Phase 2 docs + new work
    README.md  PLAN.md  RETROSPECTIVE.md
    scripts/  data/  results/  figures/
  scripts/                # Phase 1 working tree (frozen)
  data/                   # Phase 1 data + cached artifacts (gitignored)
  results/                # Phase 1 ablation results
  figures/                # Phase 1 figures

Quick start

uv sync
cp .pxr_submit.json.example .pxr_submit.json  # fill in identity
uv run scripts/pxr_api.py leaderboard