chemmodlab：用于拟合和评估机器学习模型的化学信息学建模实验室
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
摘要：
chemmodlab的目标是简化R中许多机器学习模型的拟合和评估管道，使研究人员能够轻松比较新模型的效用。虽然专注于实施已被化学信息学领域专家接受的模型拟合和评估方法，但chemmodlab中的所有方法都对机器学习社区具有广泛的实用性。chemmodlab包含几个评估实用程序，包括一个构建累积曲线的绘图函数和一个计算许多性能度量的函数。chemmodlab最新颖的功能是通过多重比较相似性图来呈现许多机器学习模型的统计学显著性能差异。使用重复k折交叉验证评估差异，其中区组增加精密度并应用多重性调整。
英文摘要：
The goal of chemmodlab is to streamline the fitting and assessment pipeline for many machine learning models in R, making it easy for researchers to compare the utility of new models. While focused on implementing methods for model fitting and assessment that have been accepted by experts in the cheminformatics field, all of the methods in chemmodlab have broad utility for the machine learning community. chemmodlab contains several assessment utilities including a plotting function that constructs accumulation curves and a function that computes many performance measures. The most novel feature of chemmodlab is the ease with which statistically significant performance differences for many machine learning models is presented by means of the multiple comparisons similarity plot. Differences are assessed using repeated k-fold cross validation where blocking increases precision and multiplicity adjustments are applied.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
