Metal–organic frameworks through the lens of artificial intelligence: a comprehensive review
Metal–organic frameworks (MOFs) are a class of hybrid porous materials that have gained
prominence as a noteworthy material with varied applications. Currently, MOFs are in …
prominence as a noteworthy material with varied applications. Currently, MOFs are in …
Application of modern artificial intelligence techniques in the development of organic molecular force fields
J Chen, Q Gao, M Huang, K Yu - Physical Chemistry Chemical Physics, 2025 - pubs.rsc.org
The molecular force field (FF) determines the accuracy of molecular dynamics (MD) and is
one of the major bottlenecks that limits the application of MD in molecular design. Recently …
one of the major bottlenecks that limits the application of MD in molecular design. Recently …
Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacity, Isothermal Compressibility, Viscosity and Thermal Conductivity
Polysiloxanes are versatile polymeric materials with widespread applications in industries
ranging from electronics to biomedical devices because of their unique thermal and …
ranging from electronics to biomedical devices because of their unique thermal and …
Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures
Interfacial fluids are ubiquitous in systems ranging from biological membranes to chemical
droplets and exhibit a complex behavior due to their nonlinear, multiphase, and …
droplets and exhibit a complex behavior due to their nonlinear, multiphase, and …
Reversible molecular simulation for training classical and machine learning force fields
JG Greener - arxiv preprint arxiv:2412.04374, 2024 - arxiv.org
The next generation of force fields for molecular dynamics will be developed using a wealth
of data. Training systematically with experimental data remains a challenge, however …
of data. Training systematically with experimental data remains a challenge, however …