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molecular property prediction

84 papers

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Also known as

MPP

Co-occurring keywords

graph neural network (3962) representation learning (6206) molecular representation (64) contrastive learning (4032) drug discovery (119) self-supervised learning (3777) molecular graph (58) few-shot learning (3398) molecular representation learning (25) message passing neural network (37)

Papers

Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity ICML 2021
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction NIPS 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra ICML 2021
Communicative Representation Learning on Attributed Molecular Graphs IJCAI 2020
Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules AAAI 2020
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective AAAI 2019
Neural Message Passing for Quantum Chemistry ICML 2017
Convolutional Networks on Graphs for Learning Molecular Fingerprints NIPS 2015
Learning Invariant Representations of Molecules for Atomization Energy Prediction NIPS 2012