Model: pageman/discovery2-cytotoxicity-models
Author: pageman
Pipeline: tabular-classification
Library: lightgbm
Tags: lightgbm, biology, chemistry, drug-discovery, pharmacology, toxicology, cytotoxicity, promiscuity, selectivity, safety, polypharmacology, logistic-regression, gradient-boosting, shap, rdkit, molecular-fingerprints, morgan-fingerprints, cubic-regression, binary-classification, tabular-classification, sklearn, statsmodels, research, en, dataset:eve-bio/drug-target-activity, dataset:pageman/discovery2-results, license:cc-by-nc-sa-4.0, model-index, region:us
Card metadata: language: en
license: cc-by-nc-sa-4.0
library_name: lightgbm
tags: biology, chemistry, drug-discovery, pharmacology, toxicology, cytotoxicity, promiscuity, selectivity, safety, polypharmacology, logistic-regression, lightgbm, gradient-boosting, shap, rdkit, molecular-fingerprints, morgan-fingerprints, cubic-regression, binary-classification, tabular-classification, sklearn, statsmodels, research
datasets: eve-bio/drug-target-activity, pageman/discovery2-results
metrics: roc_auc, accuracy
model-index: name: discovery2-cytotoxicity-cubic-model
results: task: type: tabular-classification
name: Cytotoxicity Prediction from Promiscuity
dataset: type: pageman/discovery2-results
name: Discovery 2 Promiscuity Scores
split: promiscuity_scores
metrics: type: log_likelihood
value: -313.25
name: Log-Likelihood
verified: no, type: aic
value: 634.5
name: AIC
verified: no, type: other
value: 77.4
name: 50% Cytotoxicity Threshold (hits)
verified: no
source: name: Discovery 2 Study
url: https://huggingface.co/datasets/pageman/discovery2-results, name: discovery2-cytotoxicity-lightgbm
results: task: type: tabular-classification
name: Cytotoxicity Prediction from Molecular Structure
dataset: type: pageman/discovery2-results
name: Discovery 2 Molecular Fingerprints
split: train
metrics: type: roc_auc
value: 0.781
name: Cross-Validation ROC-AUC
config: 5-fold
verified: no, type: roc_auc
value: 0.045
name: ROC-AUC Std Dev
verified: no
source: name: Discovery 2 Study
url: https://huggingface.co/datasets/pageman/discovery2-results
Likes: 0 | All-time downloads: 0
Created: 2025-11-23 00:48:38