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 ...

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

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, ...

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

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 ...

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 ...