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In this technical report, we present our solution of KDD Cup 2021 OGB Large-Scale Challenge - PCQM4M-LSC Track.
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan, Pavlo O Dral, Matthias Rupp, and O Anatole Von Lilienfeld · 2014
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Manzil Zaheer, Satwik Kottur, Siamak Ravanbakhsh, Barnabas Poczos, Russ R Salakhutdinov, and Alexander J Smola · 2017
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Representation learning on graphs with jumping knowledge networks
Keyulu Xu, Chengtao Li, Yonglong Tian, Tomohiro Sonobe, Ken-ichi Kawarabayashi, and Stefanie Jegelka · 2018
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Oliver T Unke and Markus Meuwly · 2019
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Weihua Hu, Matthias Fey, Hongyu Ren, Maho Nakata, Yuxiao Dong, and Jure Leskovec · 2021
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Transferable multilevel attention neural network for accurate prediction of quantum chemistry properties via multitask learning
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Paddle helix
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Do transformers really perform bad for graph representation?
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Weihua Hu, Matthias Fey, Marinka Zitnik, Yuxiao Dong, Hongyu Ren, Bowen Liu, Michele Catasta, and Jure Leskovec · 2020
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