Computational Chemistry | Pharmaceutical Sciences Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for drug design and computational chemistry approaches. June 24, 2024
Computational Chemistry | Materials Science Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Toward a Universal Model. June 20, 2024
Bioinformatics | Computational Chemistry | Structural Biology NPEX: Never give up protein exploration with deep reinforcement learning. June 5, 2024
Bioinformatics | Chemoinformatics | Computational Chemistry MolPROP: Molecular Property prediction with multimodal language and graph fusion. May 22, 2024
Chemistry | Computational Chemistry | Molecular Biology Unveiling interatomic distances influencing the reaction coordinates in alanine dipeptide isomerization: An explainable deep learning approach. May 15, 2024
Chemoinformatics | Computational Chemistry | Toxicology A QSAR study for predicting malformation in Zebrafish embryo. April 8, 2024
Computational Chemistry | Machine Learning | Physical Chemistry Many-body interactions and deep neural network potentials for water. April 8, 2024
Computational Chemistry | Drug Discovery LGGA-MPP: Local Geometry-Guided Graph Attention for Molecular Property Prediction. March 22, 2024
Bioinformatics | Computational Chemistry | Drug design PROTACable Is an Integrative Computational Pipeline of 3-D Modeling and Deep Learning To Automate the De Novo Design of PROTACs. March 20, 2024
Chemical Engineering | Computational Chemistry Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature. March 19, 2024
Computational Chemistry | Pharmaceutical Chemistry Physics-Informed Generative Model for Drug-like Molecule Conformers. March 15, 2024