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README.md
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---
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title: LEADBOARD
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emoji: π―
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colorFrom: blue
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colorTo: gray
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sdk: docker
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app_port: 7860
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# hf_oauth λ₯Ό μΌμΌ νλ«νΌμ΄ OAUTH_CLIENT_ID/SECRET λ₯Ό 컨ν
μ΄λμ λ£μ΄μ€λ€.
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hf_oauth: true
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pinned: false
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short_description:
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tags:
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- drug-discovery
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- admet
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- leaderboard
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- benchmark
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- cheminformatics
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---
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---
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title: LEADBOARD - ADMET, Kinase and Toxicity Prediction Benchmark
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emoji: π―
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colorFrom: blue
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colorTo: gray
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sdk: docker
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app_port: 7860
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# hf_oauth λ₯Ό μΌμΌ νλ«νΌμ΄ OAUTH_CLIENT_ID/SECRET λ₯Ό 컨ν
μ΄λμ λ£μ΄μ€λ€.
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hf_oauth: true
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pinned: false
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short_description: Benchmark for drug prediction tools - ADMET, kinase, tox
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tags:
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- drug-discovery
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- admet
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- leaderboard
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- benchmark
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- cheminformatics
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- molecular-property-prediction
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- qsar
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- toxicity
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- herg
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- solubility
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- kinase
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- chembl
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- cell-painting
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- preclinical
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---
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# LEADBOARD
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**A benchmark for drug property prediction tools.** One yardstick, one discipline at a time.
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Submit predictions for a held-out set of molecules. We score them against labels
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we never release, and place your tool on the board for that discipline.
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π **[Open the leaderboard](https://huggingface.co/spaces/FINAL-Bench/leadboard)**
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---
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## What is measured
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Most published benchmarks split their molecules at random. That is the wrong
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question. A tool is used to rank compounds nobody has measured yet, so the honest
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test is: *train on what was known by a cut-off year, predict what came after.*
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We ran both splits on identical data with an identical model. On the hERG
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cardiotoxicity board, AUROC was **0.818** under a random split and **0.606** under
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a time split. Same molecules, same code β only the question changed. Every board
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here uses the harder one.
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## What we publish before you submit
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For each board, before any entry arrives:
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| Published | Why it matters |
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|---|---|
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| **Untrained baselines** | Constant prediction, nearest neighbour, Morgan+LightGBM. If a tool cannot beat these, the board says so. |
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| **Experimental noise floor** | How far apart two labs land when they measure the same compound. Nothing can be measured below it. |
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| **Split grade and answer grade** | Exactly how the test set was cut, and whether the labels can be looked up anywhere. |
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| **Data and scorer fingerprints** | The SHA of the exact test file and scoring code behind every score. |
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A score without its noise floor is a number without a unit. Both are shown.
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## Grading notation
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Each board carries two letters, for example `[T/P2]`.
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**Split grade** β what the board asks of a tool
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- `T` time split by first-report year
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- `S` scaffold split by Murcko core
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- `R` random split (we do not open these)
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**Answer grade** β whether an entrant can look the answer up
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- `P1` public source, our curation
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- `P2` public source, our unit conversion and selection define this revision
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- `P3` labels held privately
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- `P4` prospective β the answer does not exist yet
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## Boards
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21 boards across 7 disciplines, 18,382 held-out compounds.
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- π« **Absorption** β Solubility
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- π₯ **Metabolism** β CYP3A4, CYP2D6, CYP2C9
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- β οΈ **Toxicity** β hERG
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- π― **Potency** β AChE, MAOB, COX2
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- π **Kinase** β EGFR, JAK2, PI3KΞ±, FLT3, VEGFR2, CDK2, HER2, ABL1, BRAF, KIT, ALK
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- π¬ **Cell / Phenotype** β JUMP Cell Painting morphology, 115,689 compounds, 16 profile axes
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- π₯ **Clinical** β Post-marketing withdrawal, year-matched controls
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The withdrawal board is worth a note. Withdrawal rate tracks approval decade
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(7.8% in the 1990s, 1.2% in the 2010s), so a predictor that reads nothing but the
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approval year scores AUROC 0.636. After year-matching the controls it scores 0.504
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β chance. That is the version we opened.
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## How to enter
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1. Pick a board and download its test set β structures only, no labels.
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2. Predict with your own tool. Anything goes: a trained model, a physics engine,
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a language model, a rule of thumb.
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3. Upload a CSV of `compound_id,prediction`. Sign in with your Hugging Face account.
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4. Scoring runs off-platform on hardware that holds the labels. The Space never
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sees them.
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The Space carries a filled-in prompt and a runnable skeleton for each board, so a
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first entry does not require building anything from scratch.
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### Repeated submissions
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New scores are revealed under the ladder rule (Blum & Hardt, ICML 2015): a fresh
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score replaces your best only when it beats it by more than the noise floor.
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Otherwise your previous best stands. This is what stops a leaderboard from being
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won by whoever submits the most times.
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## Data and licences
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- **ChEMBL 37** (EMBL-EBI) β CC BY-SA 3.0. Re-curated; attribution travels with every board card.
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- **JUMP Cell Painting Consortium** β CC0.
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- Withdrawal board assembled from public regulatory records.
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Non-commercial research benchmark. Test sets carry structures only; labels are
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never distributed.
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---
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## νκ΅μ΄ μμ½
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**μ μ½ μμΈ‘ λꡬλ₯Ό, λΆμΌλ³λ‘, κ°μ μ£λλ‘ μ½λλ€.**
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μ λ΅μ λ°°ν¬νμ§ μμ΅λλ€. λμ μ±μ μκ° λ¨Όμ 곡κ°ν©λλ€ β μ무κ²λ νμ΅νμ§ μμ
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κΈ°μ€μ , κ·Έ λΆμΌμ μ€ν μ‘μ λ°λ₯, μ μλ§λ€μ λ°μ΄ν°Β·μ±μ κΈ° μ§λ¬Έ.
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무μμ λΆν μ νλ¦° μ§λ¬Έμ
λλ€. λꡬλ μμ§ μ무λ μ¬μ§ μμ νν©λ¬Όμ μμλ₯Ό λ§€κΈ°λ
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λ° μ°μ΄λ, μ μ§ν μνμ **μ΄λ ν΄κΉμ§ μλ €μ§ κ²μΌλ‘ λ°°μ°κ³ κ·Έ λ€μ λμ¨ κ²μ
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λ§νλ κ²**μ
λλ€. κ°μ μλ£Β·κ°μ λͺ¨λΈλ‘ μ¬ λ³΄λ©΄ hERG μ¬μ₯λ
μ± AUROC κ° λ¬΄μμ
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λΆν 0.818, μκ° λΆν 0.606 μ΄μμ΅λλ€. μ¬κΈ° λΆλ¬Έμ μ λΆ μ΄λ €μ΄ μͺ½μ μλλ€.
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7κ° λΆμΌ 21λΆλ¬Έ Β· ν
μ€νΈ νν©λ¬Ό 18,382. νλ©΄μ νκ΅μ΄Β·μμ΄λ₯Ό μλμΌλ‘ κ°λ¦
λλ€.
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---
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κ·κ²© v1.1 (8κ° μ‘°ν) Β· **FINAL-Bench / VIDRAFT**
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