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 ...

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 ...

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 ...

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

I keep coming back to a strange idea: what if everything we know about quantum physics is already encoded inside a single atom? Not in a mystical sense, but in the very real way that one tiny system ...

Researchers have determined the atom-by-atom structure of the fermentation enzyme phosphoketolase by cryogenic electron microscopy. They identified details that were mistakenly characterized by X-ray ...

Researchers’ new method that delivers more control over halide perovskites could transform how solar cells, LEDs and lasers ...

With the growing demand for more efficient and sustainable chemical processes, single-atom catalysts (SACs) have become a ...

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