Split Optimization for Protein/Ligand Binding Models
arxiv(2020)
摘要
In this paper, we investigate potential biases in datasets used to make drug binding predictions using machine learning. We investigate a recently published metric called the Asymmetric Validation Embedding (AVE) bias which is used to quantify this bias and detect overfitting. We compare it to a slightly revised version and introduce a new weighted metric. We find that the new metrics allow to quantify overfitting while not overly limiting training data and produce models with greater predictive value.
更多查看译文
关键词
protein/ligand binding models,split optimization
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要