Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...
CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical ...
A study in Nature Communications by Michele Ceriotti’s group at EPFL has introduced a new dataset and model that greatly improve the efficiency of machine-learning interatomic potentials (MLIPs) and ...
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 ...
Genesis’ proprietary foundation model – Pearl – outperforms frontier models, including AlphaFold 3, on key benchmarks that predict utility in real-world drug discovery Pearl’s performance improved ...
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