A New AI Approach to Chemical Reasoning
Researchers led by Philippe Schwaller at EPFL have developed a new method that uses large language models (LLMs) as reasoning tools for chemistry. Rather than directly generating chemical structures, these models act as evaluators that guide existing computational systems.
The new framework, called Synthegy, combines traditional search algorithms with AI that can interpret chemical strategies written in natural language.
"When making tools for chemists, the user interface matters a lot, and previous tools relied on cumbersome filters and rules," says Andres M Bran, the first author of the Synthegy paper published in Matter. "With Synthegy, we're giving chemists the power to just talk, allowing them to iterate much faster and navigate more complex synthetic ideas."