Chemical-Reaction-Aware Molecule Representation Learning
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Jun 21, 2022 - Python
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molecule-representation-learning
Here are 4 public repositories matching this topic...
The official implementation of our paper "MoleRec: Combinatorial Drug Recommendation with Substructure-Aware Molecular Representation Learning" (TheWebConf 2023).
recommender-system electronic-health-records medical-records molecule-representation-learning medication-combination-prediction combinatorial-drug-recommendation medication-combination-recommendation
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Jun 8, 2023 - Python
Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022).
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Feb 16, 2023 - Python
We propose Atomas, a hierarchical molecular representation learning framework that jointly learns representations from SMILES strings and text. We design a Hierarchical Adaptive Alignment model to automatically learn the fine-grained fragment correspondence between two modalities and align these representations at three semantic levels.
molecule alignment molecule-generation molecule-representation-learning cross-modal-representation-learning
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Feb 24, 2025 - Python
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