Large language models exhibit distinct creative patterns in molecule generation, including higher constraint satisfaction when more constraints are added, and this is the first work to reframe molecule generation abilities as creativity.
Journal of chemical information and modeling , volume=
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EDMolGPT generates molecules from low-resolution electron density for de novo structure-based drug design, claiming better performance than pocket-based methods on 101 targets.
citing papers explorer
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How Creative Are Large Language Models in Generating Molecules?
Large language models exhibit distinct creative patterns in molecule generation, including higher constraint satisfaction when more constraints are added, and this is the first work to reframe molecule generation abilities as creativity.
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From Holo Pockets to Electron Density: GPT-style Drug Design with Density
EDMolGPT generates molecules from low-resolution electron density for de novo structure-based drug design, claiming better performance than pocket-based methods on 101 targets.