Language models in molecular discovery
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.
6516330699e8060f1e88c0a0
Nikita Janakarajan
6516330699e8060f1e88c0a1
Tim Erdmann
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2023-09-29T12:10:38.230Z
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/avatars/c1e308b217b291832a9b18381041d6cc.svg
Tim
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timerdmann
6516330699e8060f1e88c0a2
Sarath Swaminathan
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2023-09-29T12:10:48.645Z
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Sarath Swaminathan
user
sarathkrishna
6516330699e8060f1e88c0a3
Teodoro Laino
6516330699e8060f1e88c0a4
Jannis Born
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2023-09-29T12:11:08.211Z
63305e87b68c7453d2e9a7e6
https://cdn-avatars.huggingface.co/v1/production/uploads/63305e87b68c7453d2e9a7e6/OjSdIZxuAx4Q-aLDmgVVS.jpeg
Jannis Born
user
jannisborn
Language models in molecular discovery
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.
Language models, particularly transformers, are used in molecular discovery, enhancing drug design, property prediction, and reaction chemistry with open-source tools, and envisioning future chatbot interfaces to computational chemistry.
language models transformer-based architectures scientific language models small molecules proteins polymers molecular discovery de novo drug design property prediction reaction chemistry chatbot interface computational chemistry tools