Augmenting SELFIES strings improves LSTM and quantum-kernel LSTM drug side-effect prediction over plain SMILES, but the effect is largely augmentation and lacks proper statistical testing.
LiteGEM: Lite Geometry Enhanced Molecular Representation Learning for Quantum Property Prediction
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abstract
In this report, we (SuperHelix team) present our solution to KDD Cup 2021-PCQM4M-LSC, a large-scale quantum chemistry dataset on predicting HOMO-LUMO gap of molecules. Our solution, Lite Geometry Enhanced Molecular representation learning (LiteGEM) achieves a mean absolute error (MAE) of 0.1204 on the test set with the help of deep graph neural networks and various self-supervised learning tasks. The code of the framework can be found in https://github.com/PaddlePaddle/PaddleHelix/tree/dev/competition/kddcup2021-PCQM4M-LSC/.
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Evaluating Effects of Augmented SELFIES for Molecular Understanding Using QK-LSTM
Augmenting SELFIES strings improves LSTM and quantum-kernel LSTM drug side-effect prediction over plain SMILES, but the effect is largely augmentation and lacks proper statistical testing.