Understanding material surfaces and interfaces is vital in applications ...
Neural networks (NNs) often assign high confidence to their predictions,...
Deep generative models have emerged as an exciting avenue for inverse
mo...
Coarse-graining (CG) accelerates molecular simulations of protein dynami...
We develop a novel approach to enhanced sampling of chemically reactive
...
Learning pair interactions from experimental or simulation data is of gr...
Molecular photoswitches are the foundation of light-activated drugs. A k...
Light-induced chemical processes are ubiquitous in nature and have wides...
Predicting molecular conformations (or 3D structures) from molecular gra...
Macromolecules are large, complex molecules composed of covalently bonde...
Neural network (NN)-based interatomic potentials provide fast prediction...
Machine learning has been widely adopted to accelerate the screening of
...
Virtual screening can accelerate drug discovery by identifying top candi...
Machine learning outperforms traditional approaches in many molecular de...
Molecular dynamics simulations use statistical mechanics at the atomisti...
Materials discovery is decisive for tackling urgent challenges related t...
Molecular dynamics simulations provide theoretical insight into the
micr...
We introduce a convolutional neural network that operates directly on gr...