A computational model of the more than 26 million atoms in a DNA-packed viral capsid expands our understanding of virus structure and DNA dynamics, insights that could provide new research avenues and ...

The atypical structure of the radium monofluoride molecule allows physicists to search for answers to some of the universe’s ...

With the growing demand for more efficient and sustainable chemical processes, single-atom catalysts (SACs) have become a research hotspot due to their high atomic utilization and unique catalytic ...

Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of predicting ...

• Bimetallic single-atom catalysts (bimSACs) have garnered signifcant attention for leveraging the synergistic functions of the two metal active centers. • This review focuses on the advancements in ...

Harvard researchers bring the accuracy, sample efficiency, and robustness of deep equivariant neural networks to the simulate 44 million atoms. This is achieved through a combination of innovative ...