SchNet_IIA: Potential Energy Surface Fitting by Interatomic Interactions Attention Based on Transfer Learning Analysis
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.4c01473
Abstract: Machine learning methods for fitting potential energy surfaces and molecular dynamics simulations are becoming increasingly popular due to their potentially high accuracy and savings in computational resources. However, existing application models often rely on basic… read more here.
Keywords: schnet iia; potential energy; analysis; model ... See more keywords
Graph neural network and diffusion model for modeling RNA interatomic interactions
Sign Up to like & getrecommendations! Published in 2025 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btaf515
Abstract: Abstract Motivation Ribonucleic acid (RNA) function is inherently linked to its 3D structure, traditionally determined by X-ray crystallography, Nuclear Magnetic Resonance, and Cryo-EM. However, these techniques often lack atomic-level resolution, highlighting the need for accurate… read more here.
Keywords: network diffusion; graph neural; model; interatomic interactions ... See more keywords