Bioinformatics | Computational Chemistry | Structural Biology NPEX: Never give up protein exploration with deep reinforcement learning. June 5, 2024
Bioinformatics | Neurology | Pharmacology DRTerHGAT: A drug repurposing method based on the ternary heterogeneous graph attention network. April 27, 2024
Drug Discovery | Molecular Biology INTransformer: Data augmentation-based contrastive learning by injecting noise into transformer for molecular property prediction. January 16, 2024
Biochemistry | Pharmacology Assessing the fast prediction of peptide conformers and the impact of non-natural modifications. September 2, 2023
Bioinformatics | Pharmacology EDC-DTI: An end-to-end deep collaborative learning model based on multiple information for drug-target interactions prediction. May 1, 2023
Bioinformatics | Oncology | Pharmacology Prediction of KRAS inhibitors using conjoint fingerprint and machine learning-based QSAR models. April 14, 2023
Artificial Intelligence in Chemistry | Chemoinformatics | Pharmaceutical Chemistry NoiseMol: A noise-robusted data augmentation via perturbing noise for molecular property prediction. March 24, 2023
Microbiology | Pharmacology De novo design of anti-tuberculosis agents using a structure-based deep learning method. October 18, 2022
Chemistry | Pharmacology MolRoPE-BERT: An enhanced molecular representation with Rotary Position Embedding for molecular property prediction. October 15, 2022
Bioinformatics | Drug design | Pharmacology A deep learning method for predicting molecular properties and compound-protein interactions. August 22, 2022
Chemistry | Machine Learning Graph convolutional neural network applied to the prediction of normal boiling point. February 12, 2022
Artificial Intelligence | Chemistry | Fuel Science Machine learning and deep learning enabled fuel sooting tendency prediction from molecular structure. November 27, 2021