Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction
大模型真的在药物发现中胜出吗?AI驱动的分子性质和活性预测中模型规模的基准评估
发表机构 * Global Health Drug Discovery Institute(全球健康药物发现研究所) ; School of Pharmaceutical Sciences(药学院)
AI总结 本文通过26个ADME、毒性及生物活性端点评估,发现传统机器学习在多数任务中表现最佳,大模型在部分困难分割中竞争力有限,模型性能依赖于任务与验证场景的适配性,而非单纯规模。
Comments Improved benchmark design and reproducibility, replaced restricted datasets with public benchmarks in primary analyses, and added sensitivity analyses supporting the interpretation of model scaling and evaluation protocol effects in molecular prediction