922 citations · 1.4k across the 25 of their papers we have counts for
5 papers · 1 filter
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou +15
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framewor…
Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models
Fuchun Ge, Lina Zhang, Yi-Fan Hou +3
We demonstrate that AI can learn atomistic systems in the four-dimensional (4D) spacetime. For this, we introduce the 4D-spacetime GICnet model which for the given initial conditio…
Energy-conserving molecular dynamics is not energy conserving
Lina Zhang, Yi-Fan Hou, Fuchun Ge +1
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical…
MLQD: A package for machine learning-based quantum dissipative dynamics
Arif Ullah, Pavlo O. Dral
Machine learning has emerged as a promising paradigm to study the quantum dissipative dynamics of open quantum systems. To facilitate the use of our recently published ML-based app…
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets
Arif Ullah, Luis E. Herrera Rodriguez, Pavlo O. Dral +1
Simulations of the dynamics of dissipative quantum systems utilize many methods such as physics-based quantum, semiclassical, and quantum-classical as well as machine learning-base…