scikit-fingerprints/ExpansionRx_OpenADMET_Caco-2_Permeability_Efflux
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--- license: cc-by-4.0 task_categories: - tabular-regression - graph-ml - text-classification tags: - chemistry - biology - medical pretty_name: ExpansionRx-OpenADMET Caco-2 Permeability Efflux size_categories: - 1K<n<10K configs: - config_name: default data_files: - split: train path: "caco_2_permeability_efflux.csv" --- # ExpansionRx-OpenADMET Caco-2 Permeability Efflux Caco-2 Permeability Efflux dataset from the ExpansionRx-OpenADMET Blind Challenge [[1]](#1) [[2]](#2). It is intended to be used through [scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library. The task is to predict Caco-2 Permeability Efflux of molecules. | **Characteristic** | **Description** | |:------------------:|:-----------------:| | Tasks | 1 | | Task type | regression | | Total samples | 3777 | | Recommended split | time | | Recommended metric | MAE | ## References <a id="1">[1]</a> OpenADMET team "Announcement 1: ExpansionRx-OpenADMET Blind Challenge" https://openadmet.ghost.io/expansionrx-openadmet-blind-challenge/ <a id="2">[2]</a> HuggingFace Hub - ExpansionRx-OpenADMET challenge full dataset https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data
license: 知识共享署名4.0（CC BY 4.0） task_categories: - 表格回归（tabular-regression） - 图机器学习（graph-ml） - 文本分类（text-classification） tags: - 化学（chemistry） - 生物学（biology） - 医学（medical） pretty_name: ExpansionRx-OpenADMET Caco-2外排通透性数据集 size_categories: - 样本量区间：1000至10000条 configs: - config_name: 默认配置 data_files: - split: 训练集 path: "caco_2_permeability_efflux.csv" --- # ExpansionRx-OpenADMET Caco-2外排通透性数据集 本数据集源自ExpansionRx-OpenADMET盲测挑战赛[[1]](#1)[[2]](#2)中的Caco-2外排通透性数据集，推荐通过[scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints)库进行使用。 本任务的目标为预测分子的Caco-2外排通透性。 | **特征** | **描述** | |:------------------:|:-----------------:| | 任务数 | 1 | | 任务类型 | 回归任务 | | 总样本量 | 3777 | | 推荐拆分方式 | 时间拆分 | | 推荐评估指标 | 平均绝对误差（MAE） | ## 参考文献 <a id="1">[1]</a> OpenADMET团队 "公告1：ExpansionRx-OpenADMET盲测挑战赛" https://openadmet.ghost.io/expansionrx-openadmet-blind-challenge/ <a id="2">[2]</a> HuggingFace Hub - ExpansionRx-OpenADMET挑战赛完整数据集 https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data
