Computational Chemistry | Materials Science An open database of computed bulk ternary transition metal dichalcogenides. May 30, 2023
Chemistry | Computational Chemistry Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes. May 22, 2023
Computational Chemistry | Materials Science General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian. May 19, 2023
Biomedical Engineering | Computational Chemistry A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. May 11, 2023
Chemistry | Computational Chemistry | Machine Learning Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation. May 3, 2023
Computational Chemistry | Drug Discovery | Pharmaceutical Chemistry MolSearch: Search-based Multi-objective Molecular Generation and Property Optimization. April 14, 2023
Chemoinformatics | Computational Chemistry | Machine Learning Ensemble Learning, Deep Learning-Based and Molecular Descriptor-Based Quantitative Structure-Activity Relationships. March 11, 2023
Computational Chemistry Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM. February 22, 2023
Computational Chemistry | Pharmaceutical Science Artificial Intelligence and Machine Learning Technology Driven Modern Drug Discovery and Development. February 11, 2023
Chemical Engineering | Computational Chemistry | Materials Science Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials. February 3, 2023
Bioinformatics | Computational Chemistry | Pharmacology Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds. January 25, 2023
Bioinformatics | Computational Chemistry | Drug Discovery | Pharmacology COMA: efficient structure-constrained molecular generation using contractive and margin losses. January 19, 2023