Update README.md

README.md

@@ -11,4 +11,34 @@ tags:
 pretty_name: MoleculeNet ToxCast
 size_categories:
 - 1K<n<10K
----
+---
+
+# MoleculeNet ToxCast
+
+ToxCast dataset [[1]](#1), part of MoleculeNet [[2]](#2) benchmark. It is intended to be used through 
+[scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library.
+
+The task is to predict 617 toxicity targets from a large library of compounds based on in vitro high-throughput screening. All tasks are binary.
+
+Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.
+
+| **Characteristic** |      **Description**     |
+|:------------------:|:------------------------:|
+|        Tasks       |            617           |
+|      Task type     | multitask classification |
+|    Total samples   |           8576           |
+|  Recommended split |         scaffold         |
+| Recommended metric |           AUROC          |
+
+## References
+<a id="1">[1]</a> 
+Ann M. Richard et al.
+"ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology"
+Chem. Res. Toxicol. 2016, 29, 8, 1225–1251
+https://pubs.acs.org/doi/10.1021/acs.chemrestox.6b00135>
+
+<a id="2">[2]</a> 
+Wu, Zhenqin, et al.
+"MoleculeNet: a benchmark for molecular machine learning."
+Chemical Science 9.2 (2018): 513-530
+https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a