The periodic table is one of the triumphs of science. Even before certain elements had been discovered, this chart could ...

The article introduces the HazardClassTransformer, a Transformer-based model designed for classifying reactive chemical hazards in industrial processes. This model is trained on a Globally Harmonized ...

However, intriguingly, many of the most important proteins involved in gene regulation lack stable structure. Exactly how these disorganized molecules give rise to precise gene expression has become a ...

Herein, molecular model catalysts with defined active sites are developed to understand the structure–performance relationship.

The inaugural winner of the Chen Institute and Science Prize for Al Accelerated Research has built a tool to help view small-scale biomolecular interactions that are key to developing new drugs, among ...

Through the simulations, the team also revealed the molecular structures of liquid carbon as it crystallized into graphite and then, separately, as liquid carbon crystallized into diamond.

Trajectory data is essential for various applications. However, publicly available trajectory datasets remain limited in scale due to privacy concerns, which hinders the development of trajectory ...