Tag: publication

By Posted on Posted in Electronic Structure Calculations, Machine Learning in Chemistry, Method Development, News No Comments Tagged with , , ,

Molecular dynamics simulations are widely used to study molecules and materials and lots of effort is put into making these simulations obey the physical laws. Energy conservation law is obviously one of the most important laws that MD should respect. …

Energy-conserving molecular dynamics is not energy conserving! Read more »

By Posted on Posted in Machine Learning in Chemistry, Method Development, News No Comments Tagged with , , , ,

We have introduced a concept of 4D-spacetime atomistic AI models that learn how the molecule changes in time. We demonstrate that this concept is feasible by developing the 4D-spacetime GICnet models that directly predict the atomic coordinates of a molecule …

Beyond 3D-Machine Learning Interatomic Potentials: Meet 4D-Spacetime Atomistic Artificial Intelligence Models Read more »