A research group has developed SPACIER, an advanced polymer material design tool that integrates machine learning with molecular simulations. As a proof of concept, the group successfully synthesized ...

Machine learning (ML) is increasingly being utilized to optimize the research paradigm and shorten the time from discovery to application of novel functional materials, pharmaceuticals, and fine ...

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

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 ...

Threads or ropes can easily be used for braiding, knotting, and weaving. In chemistry, however, processing molecular strands in this way is an almost impossible task. This is because molecules are not ...

A molecular model shows two macrocycles interlocked like links in a chain, with additional atoms attached on the side of one ring. This conceptual version of the catenane made by Michael Kathan and ...

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 ...

What is Rational Molecular Design for Reduced Toxicity? Rational Molecular Design for Reduced Toxicity is the use of information from empirical, mechanistic and computational methods to create ...