Language models in molecular discovery
Nikita Janakarajan Tim Erdmann Sarath Swaminathan Teodoro Laino Jannis Born
The success of language models, especially transformer-based architectures,
has trickled into other domains giving rise to "scientific language models"
that operate on small molecules, proteins or polymers. In chemistry, language
models contribute to accelerating the molecule discovery cycle as evidenced by
promising recent findings in early-stage drug discovery. Here, we review the
role of language models in molecular discovery, underlining their strength in
de novo drug design, property prediction and reaction chemistry. We highlight
valuable open-source software assets thus lowering the entry barrier to the
field of scientific language modeling. Last, we sketch a vision for future
molecular design that combines a chatbot interface with access to computational
chemistry tools. Our contribution serves as a valuable resource for
researchers, chemists, and AI enthusiasts interested in understanding how
language models can and will be used to accelerate chemical discovery.