Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, ...

Biology is full of molecular machines, such as motor proteins and ATP synthase, that operate self-sufficiently through cycles of oxidation and reduction. A team of human chemists at the University of ...

By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

Fast-scanning atomic force microscopy imaging of the molecule at two different time points shows positional shifts along the polymer chain on the left. On the right, the molecular structure of PEG ...

Ferrocene is a key molecule for developing molecular machines. However, it readily decomposes on the surface of flat noble metal substrates, marking a significant challenge. Now researchers have ...

Catalysts play an indispensable role in modern manufacturing. More than 80% of all manufactured products, from pharmaceuticals to plastics, rely on catalytic processes at some stage of production.

A new light-based imaging approach has produced an unprecedented chemical map of the Alzheimer’s brain. Rice University researchers have produced what they describe as the first full, label-free ...

Researchers combined hyperspectral Raman imaging with machine learning to chart Alzheimer’s-related chemistry across entire brains. The study highlights uneven disease patterns and metabolic ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...

(Nanowerk News) Artificial molecular machines, nanoscale machines consisting of a few molecules, offer the potential to transform fields involving catalysts, molecular electronics, medicines, and ...