Recent advancements in artificial intelligence and automation are transforming catalyst
discovery and design from traditional trial-and-error manual mode into intelligent, high …

Large language models (LLMs) have promised a revolution in answering complex questions
using the ChatGPT model. Its application in chemistry is still in its infancy. This viewpoint …

Large language models (LLMs) are able to do accurate classification with zero or only a few
examples (in-context learning). We show a prompting system that enables regression with …

The pursuit of designing smart and functional materials is of paramount importance across
various domains, such as material science, engineering, chemical technology, electronics …

Over the past decade, fundamental changes in artificial intelligence (AI)—from foundational
to applied—have delivered dramatic insights across a wide breadth of US Department of …

Large language models (LLMs) are poised to revolutionize the way we conduct scientific
research. However, both model complexity and pre-training cost are impeding effective …

Inspired by the evolution of biological systems, genetic algorithms have been applied to
generate solutions for optimization problems in a variety of scientific and engineering …

Transformer-based large language models have remarkable potential to accelerate design
optimization for applications such as drug development and material discovery. Self …

The inverse design of novel molecules with a desirable optoelectronic property requires
consideration of the vast chemical spaces associated with varying chemical composition …

The vast size of chemical space necessitates computational approaches to automate and
accelerate the design of molecular sequences to guide experimental efforts for drug …