Documentation for MLatom Python API is out!
The new MLatom 3 release comes with the versatile Python API. We are happy to announce the release …
News
SMLQC 2023: The 2nd International Symposium on Machine Learning in Quantum Chemistry
The 2nd edition of the International Symposium on Machine Learning in Quantum Chemistry, SMLQC 2023, is …
SMLQC 2023: The 2nd International Symposium on Machine Learning in Quantum Chemistry Read more →
MLatom 3: 10-year anniversary edition is released!
We are happy to announce that on the occasion of its ten-year anniversary, we have released …
MLatom 3: 10-year anniversary edition is released! 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 …
Chapter “Machine Learning Methods in Photochemistry and Photophysics”
Surging efforts and fast progress in AI methods for photochemistry and photophysics make it difficult to …
Chapter “Machine Learning Methods in Photochemistry and Photophysics” Read more →
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 →
Submissions to Special Issue ‘Artificial Intelligence in Computational Chemistry’ is extended to September 30!
We have got many interesting submissions to the Special Issue ‘Artificial Intelligence in Computational Chemistry’ and …
The themed collection and the editorial on Insightful machine learning for physical chemistry in finalized and published in PCCP
Check out the themed collection and our editorial on Insightful machine learning for physical chemistry in …
Methane Conversion via Photo-Driven Nitration
Activation of methane and its conversion to added-value products is an important topic which requires chemical …