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

Researchers from Imperial and its spinout company SOLVE Chemistry have presented a chemical dataset at the prestigious AI conference NeurIPS that could help accelerate the use of machine learning to ...

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical catalysts based on the specific chemical reactions in which they are used. The ...

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

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 ...

Using machine learning, MIT chemical engineers have created a computational model that can predict how well any given molecule will dissolve in an organic solvent—a key step in the synthesis of nearly ...

CAMBRIDGE, MA - Using machine learning, MIT chemical engineers have created a computational model that can predict how well any given molecule will dissolve in an organic solvent — a key step in the ...

Researchers at the University of Illinois Urbana-Champaign have developed a new theoretical framework that could dramatically reduce the cost and complexity of predicting chemical reaction energetics ...