Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

It uses a system called simplified molecular-input line-entry system (SMILES). This translates chemical 3D structures into ...

For many decades, the method to obtain atomic-level descriptions of chemical compounds and materials—be it a drug, a catalyst ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

Posts from this topic will be added to your daily email digest and your homepage feed. AlphaFold 3 uses the same method as AI image generators to predict how different molecules fit together.

Michael Skinnider and his team have developed DeepMet, a large language model–guided program that can assign a structure to an unknown peak on a mass spectrometry graph ( Nature 2026, DOI: ...

Chemists have developed a generative AI model that can make it much easier to determine the structures of powdered crystal materials. The prediction model could help researchers characterize materials ...

"We built Sentinel to function as the immune system for scientific AI," said David Weinstein, CEO of Lunai Bioworks. "As AI models become more powerful, safety has to move closer to the core. Sentinel ...

For more than 100 years, scientists have been using X-ray crystallography to determine the structure of crystalline materials such as metals, rocks, and ceramics. This technique works best when the ...