Computational Chemistry | Drug Discovery | Synthesis Planning SB-Net: Synergizing CNN and LSTM networks for uncovering retrosynthetic pathways in organic synthesis. July 2, 2024
Computational Chemistry | Quantum Chemistry Machine Learning Accelerates Precise Excited-State Potential Energy Surface Calculations on a Quantum Computer. July 1, 2024
Bioinformatics | Chemical Biology | Computational Chemistry Composite Graph Neural Networks for Molecular Property Prediction. June 27, 2024
Computational Chemistry | Quantum Chemistry Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches. June 26, 2024
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