conftrace_

molecular representation learning

32 papers

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Also known as

MRL

Co-occurring keywords · papers mentioning both

graph neural network (14) molecular representation (10) self-supervised learning (10) molecular property prediction (8) property prediction (8) drug discovery (5) 3d molecular structure (4) contrastive learning (4) message passing (3) out-of-distribution generalization (3)

Papers

Learning Substructure Invariance for Out-of-Distribution Molecular Representations NeurIPS 2022 Molecular Contrastive Learning with Chemical Element Knowledge Graph AAAI 2022 Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks ICML 2022 Multilingual Molecular Representation Learning via Contrastive Pre-training ACL 2022 Deep Molecular Representation Learning via Fusing Physical and Chemical Information NeurIPS 2021 Self-Supervised Graph Transformer on Large-Scale Molecular Data NeurIPS 2020 Learning Invariant Representations of Molecules for Atomization Energy Prediction NeurIPS 2012