Higher-order equivariant neural networks for charge density prediction in materials
The calculation of electron density distribution using density functional theory (DFT) in
materials and molecules is central to the study of their quantum and macro-scale properties …
materials and molecules is central to the study of their quantum and macro-scale properties …
Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena
The recent surge in Generative Artificial Intelligence (AI) has introduced exciting possibilities
for computational chemistry. Generative AI methods have made significant progress in …
for computational chemistry. Generative AI methods have made significant progress in …
A Recipe for Charge Density Prediction
In density functional theory, charge density is the core attribute of atomic systems from which
all chemical properties can be derived. Machine learning methods are promising in …
all chemical properties can be derived. Machine learning methods are promising in …