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[ 24.42532, 2.5579, 2.40769, 2.0711, 41.41, -0.2583, -0.0337, 0.2245, 483.1343, 0.065029, -229.918003, -229.912379, -229.911435, -229.946855, 18.303, -1.4652439999999842, -1.4723679999999888, -1.4799240000000111, -1.3783469999999909, -8.526 ]
[ 7, 6, 7, 6, 8, 1, 1, 1, 1 ]
[ [ 0.189206, 1.341475, 0.007216 ], [ 0.056592, 0.08289, 0.002248 ], [ -1.174945, -0.574008, 0.009899 ], [ -2.457033, -0.041863, 0.024748 ], [ -2.755642, 1.120171, 0.034011 ], [ 1.1793, 1.582277, -0.000398 ], [ 0.876278, -0.64707, -0.008693 ], [ -1.129884, -1.581475, 0.004039 ], [ -3.202232, -0.864794, 0.027085 ] ]
[ 11.16406, 4.28269, 3.09529, 5.0884, 38.8, -0.2491, -0.0216, 0.2276, 391.0845, 0.068192, -263.280728, -263.275534, -263.27459, -263.308973, 16.694, -1.353791000000001, -1.3613430000000335, -1.3688989999999421, -1.2653049999999553, -10.135000000000002 ]
[ 7, 6, 8, 6, 8, 1, 1, 1 ]
[ [ -0.094564, 1.293149, 0.010182 ], [ -0.018706, 0.040532, 0.002357 ], [ -1.175961, -0.691439, 0.009416 ], [ -1.077368, -2.051896, 0.001395 ], [ -2.036385, -2.753847, 0.006852 ], [ 0.837443, 1.704232, 0.003544 ], [ 0.887561, -0.575898, -0.009808 ], [ -0.031121, -2.408011, -0.01042 ] ]
[ 46.2984, 2.58674, 2.44986, 4.2338, 35.69, -0.2934, -0.0298, 0.2636, 460.7073, 0.055229, -283.156647, -283.151564, -283.15062, -283.184645, 15.704, -1.2492650000000367, -1.2555120000000102, -1.2621229999999741, -1.1712689999999952, -8.143999999999998 ]
[ 8, 6, 7, 6, 8, 1, 1, 1 ]
[ [ -0.299355, -0.006018, 0.004172 ], [ -0.102173, 1.175446, 0.008261 ], [ 1.144794, 1.803896, 0.000385 ], [ 2.40834, 1.209603, -0.013963 ], [ 2.637486, 0.033941, -0.022144 ], [ -0.91106, 1.934071, 0.019314 ], [ 1.131091, 2.814446, 0.00571 ], [ 3.196362, 1.989953, -0.016767 ] ]
[ 11.40917, 4.38216, 3.16609, 5.2904, 34.31, -0.2608, -0.0416, 0.2191, 372.7845, 0.055704, -283.179781, -283.17476, -283.173816, -283.207861, 15.692, -1.2723990000000072, -1.2787079999999946, -1.2853189999999586, -1.194484999999986, -8.155999999999999 ]
[ 6, 6, 6, 6, 7, 1, 1, 1 ]
[ [ -0.017901, 1.469578, 0.010142 ], [ 0.00207, 0.020202, 0.001956 ], [ 0.018495, -1.187297, -0.00462 ], [ 0.036659, -2.552162, -0.012018 ], [ 0.052022, -3.713826, -0.018207 ], [ 1.000081, 1.873134, 0.002624 ], [ -0.543392, 1.856778, -0.869145 ], [ -0.526497, 1.846888, 0.903536 ] ]
[ 159.56146, 2.07623, 2.07623, 5.1545, 47.82, -0.2871, -0.0377, 0.2494, 553.2094, 0.055566, -208.863267, -208.85788, -208.856936, -208.890804, 17.054, -1.3914990000000103, -1.3974440000000072, -1.4040549999999712, -1.3138580000000104, -6.7940000000000005 ]
[ 6, 6, 6, 6, 8, 1, 1, 1, 1 ]
[ [ -0.000465, 1.474719, 0.010077 ], [ -0.003523, 0.023016, 0.002308 ], [ -0.024673, -1.184384, -0.003979 ], [ -0.00501, -2.62357, -0.012034 ], [ -0.990634, -3.325382, -0.002986 ], [ 1.018318, 1.87507, 0.004683 ], [ -0.525967, 1.866369, -0.867658 ], [ -0.513102, 1.857065, 0.899431 ], [ 1.013862, -3.062301, -0.027691 ] ]
[ 43.05987, 2.11932, 2.04564, 3.783, 45.67, -0.2642, -0.0592, 0.2051, 568.7849, 0.065532, -229.928448, -229.922366, -229.921422, -229.958956, 18.156, -1.4756889999999885, -1.4823550000000125, -1.4899110000000064, -1.3904479999999921, -8.673000000000002 ]
[ 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1 ]
[ [ -0.013251, 1.454209, -0.009391 ], [ -0.018842, -0.000545, 0.027308 ], [ -0.030975, -1.203358, 0.054534 ], [ -0.022406, -2.65947, 0.097152 ], [ -1.257122, -3.162734, -0.402576 ], [ 0.795653, 1.835901, -0.642039 ], [ -0.957115, 1.837873, -0.412015 ], [ 0.116542, 1.879737, 0.991776 ], [ 0.827311, -3.033558, -0.497626 ], [ 0.148638, -2.989764, 1.135118 ], [ -1.212314, -4.123342, -0.358183 ] ]
[ 25.23558, 2.07322, 1.96278, 1.2486, 46.92, -0.2421, 0.0368, 0.2789, 613.8892, 0.089036, -231.111403, -231.104707, -231.103763, -231.142502, 20.884, -1.6580979999999954, -1.6669819999999902, -1.6764279999999872, -1.5521400000000085, -11.906999999999996 ]

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}
}
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