scikit-fingerprints/ExpansionRx_OpenADMET_KSOL

---
license: cc-by-4.0
task_categories:
- tabular-regression
- graph-ml
- text-classification
tags:
- chemistry
- biology
- medical
pretty_name: ExpansionRx-OpenADMET KSOL
size_categories:
- 1K<n<10K
configs:
- config_name: default
data_files:
- split: train
path: "ksol.csv"
---
# ExpansionRx-OpenADMET KSOL

KSOL 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 KSOL of molecules.

| **Characteristic** | **Description** |
|:------------------:|:-----------------:|
| Tasks | 1 |
| Task type | regression |
| Total samples | 7298 |
| 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

许可证：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 KSOL
size_categories:
- 1000 < n < 10000
configs:
- config_name: default
data_files:
- split: train
path: "ksol.csv"

# ExpansionRx-OpenADMET KSOL

本数据集为ExpansionRx-OpenADMET盲测挑战赛所用的KSOL数据集[[1]](#1)[[2]](#2)，专为通过[scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints)库调用而打造。

本任务的目标为预测分子的KSOL值。

| **特征** | **说明** |
|:------------------:|:-----------------:|
| 任务数 | 1 |
| 任务类型 | 回归（regression） |
| 总样本数 | 7298 |
| 推荐拆分方式 | 时间拆分（time） |
| 推荐评估指标 | 平均绝对误差（Mean Absolute Error, 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>
Hugging Face Hub — ExpansionRx-OpenADMET挑战赛完整数据集
https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data