Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

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

A team led by Guoyin Yin at Wuhan University and the Shanghai Artificial Intelligence Laboratory recently proposed a modular machine learning ...

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

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

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, ...

The Boston-based computational chemistry start-up Rowan Scientific has secured $2.1 million in preseed funding from investors including Pillar VC and AI Grant. The firm was formed last year by ...

The recent creation of the NIH Office of Research Integrity, Validation, and Adoption of New Approach Methodologies (ORIVA) is more than just an administrative shift. It represents a historic ...

Computational models and simulations have had an important role in engineering analysis since as far back as the 1960s. It is widely recognized that the use of modeling and simulation tools can make ...

Our department offers doctorate opportunities in a range of traditional research areas, including analytical, inorganic, organic, and physical chemistry, as well as biochemistry. Within these areas, ...