Update README.md

README.md

@@ -11,4 +11,32 @@ tags:
 pretty_name: MoleculeNet ESOL
 size_categories:
 - 1K<n<10K
----
+---
+
+# MoleculeNet ESOL
+
+ESOL (Estimated SOLubility) 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 aqueous solubility. Targets are log-transformed, and the unit is log mols per litre (log Mol/L).
+
+| **Characteristic** | **Description** |
+|:------------------:|:---------------:|
+|        Tasks       |        1        |
+|      Task type     |    regression   |
+|    Total samples   |       1128      |
+|  Recommended split |     scaffold    |
+| Recommended metric |       RMSE      |
+
+## References
+<a id="1">[1]</a> 
+John S. Delaney
+"ESOL: Estimating Aqueous Solubility Directly from Molecular Structure"
+J. Chem. Inf. Comput. Sci. 2004, 44, 3, 1000–1005
+https://pubs.acs.org/doi/10.1021/ci034243x
+
+<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