A benchmark across 156 comparisons finds classical ML models win 116 times while larger pretrained and LLM models win far fewer, showing predictive performance depends on model-task fit rather than scale.
Qsar modeling of tox21 challenge stress response and nuclear receptor signaling toxicity assays.Frontiers in Environmental Science
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Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction
A benchmark across 156 comparisons finds classical ML models win 116 times while larger pretrained and LLM models win far fewer, showing predictive performance depends on model-task fit rather than scale.