Update README.md

README.md

@@ -30,3 +30,78 @@ configs:
   - split: test
     path: data/test-*
 ---
+
+# Small Molecule Properties (SMP) dataset: QM9
+
+## Overview
+
+The QM9 dataset contains structures and energetic, electronic, and thermodynamic 
+properties for 134k stable small organic molecules, obtained from quantum-chemical 
+calculations (Ruddigkeit et al., 2004; Ramakrishnan et al., 2014). 
+The task is to predict the molecular properties from the ground-state structure.
+
+We provide one random split in training, validation, and test set.
+Some molecules have been excluded because they failed consistency tests or were not
+properly processed.
+
+
+## Datasets
+   - random: a random split (generated with atom3d, seed: 42)
+
+
+## Additional Information
+
+The field "labels" contains the following quantities (in this order) for each item:
+0 	A 	GHz 	Rotational constant
+1 	B 	GHz 	Rotational constant
+2 	C 	GHz 	Rotational constant
+3 	μ 	D 	Dipole moment
+4 	α 	a0^3	Isotropic polarizability
+5 	ϵHOMO 	Ha 	Energy of HOMO
+6 	ϵLUMO 	Ha 	Energy of LUMO
+7 	ϵgap 	Ha 	Gap (ϵLUMO−ϵHOMO)
+8 	R^2 	a0^2	Electronic spatial extent
+9 	zpve 	Ha 	Zero point vibrational energy
+10 	U0 	Ha 	Internal energy at 0 K
+11 	U 	Ha 	Internal energy at 298.15 K
+12 	H 	Ha 	Enthalpy at 298.15 K
+13 	G 	Ha 	Free energy at 298.15 K
+14 	Cv 	calmolK Heat capacity at 298.15 K 
+15      U0at    Ha      Internal energy at 0 K - thermochem. energy
+16      Uat     Ha      Internal energy at 298.15 K - thermochem. energy
+17      Hat     Ha      Enthalpy at 298.15 K - thermochem. energy
+18      Gat     Ha      Free energy at 298.15 K - thermochem. energy
+19      Cvat    calmolK Heat capacity at 298.15 K - thermochem. energy
+
+
+
+## Citation Information 
+
+@article{townshend2020atom3d,
+  title={Atom3d: Tasks on molecules in three dimensions},
+  author={Townshend, Raphael JL and V{\"o}gele, Martin and Suriana, Patricia and Derry, Alexander and Powers, Alexander and Laloudakis, Yianni and Balachandar, Sidhika and Jing, Bowen and Anderson, Brandon and Eismann, Stephan and others},
+  journal={arXiv preprint arXiv:2012.04035},
+  year={2020}
+}
+
+@article{nandi2023multixc,
+  title={MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods},
+  author={Nandi, Surajit and Vegge, Tejs and Bhowmik, Arghya},
+  journal={Scientific data},
+  volume={10},
+  number={1},
+  pages={783},
+  year={2023},
+  publisher={Nature Publishing Group UK London}
+}
+
+@article{ruddigkeit2012enumeration,
+  title={Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17},
+  author={Ruddigkeit, Lars and Van Deursen, Ruud and Blum, Lorenz C and Reymond, Jean-Louis},
+  journal={Journal of chemical information and modeling},
+  volume={52},
+  number={11},
+  pages={2864--2875},
+  year={2012},
+  publisher={ACS Publications}
+}