bio-qsar-modeling skillA
bio-qsar-modeling is agent-read markdown (skill) from pku-yuangroup/openai4s: Builds QSAR / QSPR models using chemprop D-MPNN, MolFormer, Uni-Mol, ChemBERTa, random forest baselines, and Gaussian processes with explicit handling of OECD 5 principles, applicability domain (kNN, leverage, conformal prediction, Mahalanobis), scaffold-balanced splits, ensemble uncertainty, calibration (Platt, isotonic), feature importance (SHAP, atomic attribution), and prospective validation. Use when building target-specific predictive models from in-house bioassay data, ADMET endpoints, or.
Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.
What the file says
## Version Compatibility Reference examples target: chemprop 2.2.x (major API change from 1.x), RDKit 2024.09+, scikit-learn >=1.4,<1.6, MAPIE >=0.8,<1.0 for the `MapieRegressor` example, shap 0.44+, and pytorch 2.1+. Recheck examples before widening these bounds because Chemprop, scikit-learn calibration, and MAPIE interfaces evolve independently. Before using code patterns, verify installed versions match. If versions differ: - Python: `pip show <package>` then `help(module.function)` to check signatures - CLI: `chemprop train --help` (chemprop 2.x); `chemprop_train --help` (1.x legacy) If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying. # QSAR Modeling …
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How to install
mdr add pku-yuangroup/openai4s/bio-qsar-modeling@git:20260821.2d1b678mdr add pku-yuangroup/openai4s/bio-qsar-modeling@sha256:a0be816d139a8903Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.
[](https://markdownregistry.com/a/art_r34pqvlrp2gyhlex)
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Audit of the latest version
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Source
pku-yuangroup/openai4s · 586 stars · license MIT · pushed 2026-09-23 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_r34pqvlrp2gyhlex GET https://markdownregistry.com/api/v1/resolve?ref=pku-yuangroup/openai4s/bio-qsar-modeling GET https://markdownregistry.com/api/v1/blob/a0be816d139a8903294dfd9cb14392b76291a12dcf4cf172a4f44d47dcf1dcc1
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