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Found 4 papers, 3 papers with code
An adaptive graph learning method for automated molecular interactions and properties predictions
In fact, the pursuit of high prediction performance on a limited number of datasets has crystallized their architectures and hyperparameters, making them lose advantage in repurposing to new data generated in drug discovery.
Ranked #1 on
Drug Discovery
on ToxCast (Toxicity Forecaster)
An effective self-supervised framework for learning expressive molecular global representations to drug discovery
In MPG, we proposed a powerful GNN for modelling molecular graph named MolGNet, and designed an effective self-supervised strategy for pre-training the model at both the node and graph-level.
Learn molecular representations from large-scale unlabeled molecules for drug discovery
Here, we proposed a novel Molecular Pre-training Graph-based deep learning framework, named MPG, that leans molecular representations from large-scale unlabeled molecules.
TrimNet: learning molecular representation from triplet messages for biomedicine
These advantages have established TrimNet as a powerful and useful computational tool in solving the challenging problem of molecular representation learning.
Ranked #1 on
Drug Discovery
on MUV
