This article discusses the use of machine learning and deep neural networks in predicting torsional energy profiles for various molecules. The ANI-1ccx and ANI-2x…
Browsing: Density Functional Theory
A team of researchers led by Rensselaer Polytechnic Institute’s Trevor David Rhone, assistant professor in the Department of Physics, Applied Physics, and Astronomy, has…
This article presents a deep learning based Physics Guided Crystal Generative Model (PGCGM) for efficient crystal material design. The model increases the generation validity…