Update README.md

README.md

@@ -26,4 +26,24 @@ configs:
     path: data/train-*
   - split: test
     path: data/test-*
+tags:
+- molecule
+- chemistry
+- smiles
+- free_energy
+size_categories:
+- 1K<n<10K
 ---
+
+ Molecular dataset: 10,000 TYK2 inhibitors (SMILES strings) with Docking scores and Relative Binding Free Energy (dG) 
+
+
+Dataset from paper:
+
+James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Michael Maser, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York,
+Optimizing active learning for free energy calculations, Artificial Intelligence in the Life Sciences, Volume 2, 2022, 100050, ISSN 2667-3185,
+https://doi.org/10.1016/j.ailsci.2022.100050.
+
+https://www.sciencedirect.com/science/article/pii/S2667318522000204
+
+original source: https://github.com/google-research/google-research/tree/master/al_for_fep