Bioinformatics | Chemistry MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions. February 27, 2023
Chemistry | Machine Learning | Molecular Biology Double-head transformer neural network for molecular property prediction. February 24, 2023
Bioinformatics | Chemistry | Pharmaceutical Sciences Universal Approach to De Novo Drug Design for Target Proteins Using Deep Reinforcement Learning. February 23, 2023
Chemistry | Environmental Science Density Functional Theory and Machine Learning-Based Quantitative Structure-Activity Relationship Models Enabling Prediction of Contaminant Degradation Performance with Heterogeneous Peroxymonosulfate Treatments. February 22, 2023
Chemistry | Food Science | Machine Learning Label-free detection of trace level zearalenone in corn oil by surface-enhanced Raman spectroscopy (SERS) coupled with deep learning models. February 22, 2023
Chemistry | Materials Science Universally Exhaustive Generation of Molecular Structures and Prediction of Their Electronic States Using Machine Learning for N-type Organic Transistor Materials. February 22, 2023
Chemistry | Materials Science Oxygen Vacancy Diffusion in Rutile TiO: Insight from Deep Neural Network Potential Simulations. February 22, 2023
Chemistry | Pharmacology Open data and algorithms for open science in AI-driven molecular informatics. February 22, 2023
Chemistry | Materials Science | Nanotechnology DeepStruc: towards structure solution from pair distribution function data using deep generative models. February 17, 2023
Biomedical Engineering | Chemistry | Oncology AI-Assisted Fusion of Scanning Electrochemical Microscopy Images Using Novel Soft Probe. February 14, 2023
Chemistry | Pharmaceutical Sciences Molecular Property Prediction of Modified Gedunin Using Machine Learning. February 11, 2023
Artificial Intelligence | Chemistry | Pharmaceutical Industry Global reactivity models are impactful in industrial synthesis applications. February 11, 2023