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molecular representation

64 papers

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Co-occurring keywords

graph neural network (3962) drug discovery (119) molecular property prediction (84) contrastive learning (4032) molecular representation learning (25) property prediction (38) molecular graph (58) molecule representation (11) self-supervised learning (3777) transfer learning (5449)

Papers

Predictive Chemistry Augmented with Text Retrieval EMNLP 2023
Learning Substructure Invariance for Out-of-Distribution Molecular Representations NIPS 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs NIPS 2022
GNN-Retro: Retrosynthetic Planning with Graph Neural Networks AAAI 2022
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NIPS 2022
Molecular Contrastive Learning with Chemical Element Knowledge Graph AAAI 2022
Retroformer: Pushing the Limits of End-to-end Retrosynthesis Transformer ICML 2022
Does GNN Pretraining Help Molecular Representation? NIPS 2022
GTA: Graph Truncated Attention for Retrosynthesis AAAI 2021
Self-Supervised Graph Transformer on Large-Scale Molecular Data NIPS 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 NIPS 2017
Learning Invariant Representations of Molecules for Atomization Energy Prediction NIPS 2012