MLatom 3.2.0 released
We are happy to announce that MLatom 3.2.0 is released on 19.03.2024. See the full release …
Method Development
Chem. Commun. Feature Article: “AI in computational chemistry through the lens of a decade-long journey”
My review ‘AI in computational chemistry through the lens of a decade-long journey’ was published open …
Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra
AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra. We …
MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial
The capabilities of MLatom 3 are described in the paper published in the J. Chem. Theory …
MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial Read more →
Energy-conserving molecular dynamics is not energy conserving!
Molecular dynamics simulations are widely used to study molecules and materials and lots of effort is …
Energy-conserving molecular dynamics is not energy conserving! Read more →
Beyond 3D-Machine Learning Interatomic Potentials: Meet 4D-Spacetime Atomistic Artificial Intelligence Models
We have introduced a concept of 4D-spacetime atomistic AI models that learn how the molecule changes …
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets
In a recent article published in Frontiers in Physics, we introduce QD3SET-1, a database consisting of …
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets Read more →
Explaining and Predicting Two-Photon Absorption with Machine Learning
Materials can simultaneously absorb not just one but two photons and molecules with strong two-photon absorption …
Explaining and Predicting Two-Photon Absorption with Machine Learning Read more →
A comparative study of different machine learning methods for dissipative quantum dynamics
Recently, Machine Learning (ML) is increasingly used for fast and accurate propagation of quantum dissipative dynamics …
The Newton-X platform for surface hopping and nuclear ensembles
Mario Barbatti, his group and collaborators published an update on Newton-X – a popular open-source platform…