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.
Limitations of representation learning in small molecule property prediction.Nature Communications, 14:6394, 2023
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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.