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molecular representation

83 papers

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Co-occurring keywords · papers mentioning both

graph neural network (30) drug discovery (20) contrastive learning (16) self-supervised learning (13) molecular property prediction (12) molecular representation learning (10) property prediction (10) molecular graph (9) molecule representation (7) multimodal learning (7)

Papers

Retroformer: Pushing the Limits of End-to-end Retrosynthesis Transformer ICML 2022 Conformation-Guided Molecular Representation with Hamiltonian Neural Networks ICLR 2021 GTA: Graph Truncated Attention for Retrosynthesis AAAI 2021 Self-Supervised Graph Transformer on Large-Scale Molecular Data NeurIPS 2020 Transformer-based Approach for Predicting Chemical Compound Structures AACL 2020 DeepNose: Using artificial neural networks to represent the space of odorants ICML 2019 Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network NeurIPS 2017 Learning Invariant Representations of Molecules for Atomization Energy Prediction NeurIPS 2012