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 ...

Atomic and molecular structure as a research area investigates the spatial arrangement, electronic configuration, and intrinsic quantum properties of atoms and molecules, and how these features ...

(Nanowerk Spotlight) The petrochemical industry relies on separating chemicals that differ by just fractions of a nanometer in size. Methanol must be purified from similarly-sized molecules in the ...

In the fields of chemistry and materials, most successful, widely used machine learning schemes introduced over the last decade aim to model molecular energies or interatomic potentials. Accordingly, ...