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 ...

Large language models aren't built to understand the nuances of chemistry, which is one reason they struggle with inverse molecular design, a process of identifying molecular structures that have ...

Language models are now also being used in the natural sciences. In chemistry, they are employed, for instance, to predict new biologically active compounds. Chemical language models (CLMs) must be ...