Bioinformatics | Oncology | Pharmacology A multi-view feature representation for predicting drugs combination synergy based on ensemble and multi-task attention models. September 28, 2024
Cheminformatics | Computational Biology | Molecular Modeling BuildAMol: a versatile Python toolkit for fragment-based molecular design. August 25, 2024
Bioinformatics | Pharmacology Deep learning of multimodal networks with topological regularization for drug repositioning. August 23, 2024
Chemical Engineering | Quantum Chemistry Geometric deep learning for molecular property predictions with chemical accuracy across chemical space. August 13, 2024
Chemistry | Drug Discovery Evaluation of reinforcement learning in transformer-based molecular design. August 8, 2024
Chemistry | Material Science Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data. July 31, 2024
Chemistry | Computational Chemistry | Synthetic Chemistry Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore. July 23, 2024
Chemistry | Pharmaceuticals Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment. July 15, 2024
Bioinformatics | Computational Biology LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification. July 7, 2024
Chemistry | Computer Science Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture. July 5, 2024
Bioinformatics | Chemistry | Pharmacology Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds. June 18, 2024
Bioinformatics | Computational Biology | Drug Discovery PUResNetV2.0: a deep learning model leveraging sparse representation for improved ligand binding site prediction. June 7, 2024