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 ...

Researchers develop an AI-based platform that integrates reaction data with catalyst performance for the design of new ...

The world is awash with news about artificial intelligence tools, including those intended to help chemists. But are the tools useful, a threat, or even worth the attention? It’s hard to know, ...

Boltz-2 is an open-source biomolecular model achieving near-FEP accuracy with 1000x faster predictions for structure and binding affinity. MIT and Recursion have released Boltz-2, the first ...

Researchers from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical ...

Scientists have developed molecular devices that can switch roles, behaving as memory, logic, or learning elements within the ...

A new machine learning tool developed at Princeton will enable researchers to sift through trillions of design options to predict which metal organic framework will be useful in laboratories or ...

Members of the Nobel Committee for Chemistry hold a model of a metal-organic framework during the 2025 prize announcement in Stockholm on October 8. Jonathan Nackstrand / AFP via Getty Images Three ...