Drug Discovery | Quantum Chemistry GTAM: A Molecular Pretraining Model with Geometric Triangle Awareness. August 23, 2024
Chemistry A focus on molecular representation learning for the prediction of chemical properties. April 5, 2024
Bioinformatics | Chemistry MESPool: Molecular Edge Shrinkage Pooling for hierarchical molecular representation learning and property prediction. December 5, 2023
Artificial Intelligence | Bioinformatics | Drug Discovery BatmanNet: bi-branch masked graph transformer autoencoder for molecular representation. November 30, 2023
Drug Discovery | Pharmacology MolCAP: Molecular Chemical reActivity Pretraining and prompted-finetuning enhanced molecular representation learning. November 13, 2023
Bioinformatics | Chemistry | Pharmacology FG-BERT: a generalized and self-supervised functional group-based molecular representation learning framework for properties prediction. November 6, 2023
Chemistry | Materials Science Improving molecular representation learning with metric learning-enhanced optimal transport. May 1, 2023
Drug design and discovery Hyper-Mol: Molecular Representation Learning via Fingerprint-Based Hypergraph. February 13, 2023
Biomedicine | Computational Biology | Drug Discovery TrimNet: learning molecular representation from triplet messages for biomedicine. November 4, 2020
Bioinformatics | Computer Science | Pharmacology MolTrans: Molecular interaction transformer for drug target interaction prediction. October 18, 2020