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README.md
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# MultiTaskTox β LightGBM Fingerprint Classifier for Tox21
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MultiTaskTox is a two-stage Gradient Boosting workflow purpose-built for the [Tox21](https://huggingface.co/datasets/ml-jku/tox21) benchmark. It ingests molecular SMILES strings, converts them into high-dimensional fingerprints (ECFP or MAP4), and trains a set of LightGBM classifiers that leverage cross-task signal to improve toxicity prediction across all 12 Tox21 targets.
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- MAP4 fingerprints are more expensive to compute; enable the cache directory to avoid recomputation across runs.
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- Use the saved metrics files to compare stage-one vs. stage-two AUCs and to trace which configuration produced a set of checkpoints.
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Happy modeling! If you extend MultiTaskTox (new fingerprints, alternative learners, etc.), keep the `predict(smiles)` contract intact so your Space remains leaderboard compatible.
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---
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title: MultiTaskTox
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emoji: π
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colorFrom: purple
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colorTo: blue
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sdk: docker
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pinned: false
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license: apache-2.0
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short_description: MultiTaskTox is a two-stage Gradient Boosting workflow
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---
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# MultiTaskTox β LightGBM Fingerprint Classifier for Tox21
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MultiTaskTox is a two-stage Gradient Boosting workflow purpose-built for the [Tox21](https://huggingface.co/datasets/ml-jku/tox21) benchmark. It ingests molecular SMILES strings, converts them into high-dimensional fingerprints (ECFP or MAP4), and trains a set of LightGBM classifiers that leverage cross-task signal to improve toxicity prediction across all 12 Tox21 targets.
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- MAP4 fingerprints are more expensive to compute; enable the cache directory to avoid recomputation across runs.
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- Use the saved metrics files to compare stage-one vs. stage-two AUCs and to trace which configuration produced a set of checkpoints.
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Happy modeling! If you extend MultiTaskTox (new fingerprints, alternative learners, etc.), keep the `predict(smiles)` contract intact so your Space remains leaderboard compatible.
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