vector-institute/atomformer-base-smp
Updated
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1
input_ids
sequencelengths 3
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-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
]
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159.56146,
2.07623,
2.07623,
5.1545,
47.82,
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0.2494,
553.2094,
0.055566,
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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,
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-0.003979
],
[
-0.00501,
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],
[
-0.990634,
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],
[
1.018318,
1.87507,
0.004683
],
[
-0.525967,
1.866369,
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],
[
-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,
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-0.402576
],
[
0.795653,
1.835901,
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],
[
-0.957115,
1.837873,
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],
[
0.116542,
1.879737,
0.991776
],
[
0.827311,
-3.033558,
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],
[
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,
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-231.104707,
-231.103763,
-231.142502,
20.884,
-1.6580979999999954,
-1.6669819999999902,
-1.6764279999999872,
-1.5521400000000085,
-11.906999999999996
] |
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.
The field "labels" contains the following quantities (in this order) for each item:
@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}
}