Introduces BOBa, a multi-armed bandit method for scalable surrogate optimization that adaptively allocates inference and evaluations to promising partitions of ultra-large chemical libraries.
Unifying Molecular and Textual Representations via Multi-task Language Modelling
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MolReFlect introduces a teacher-student framework that automatically creates fine-grained molecule-text alignments to achieve SOTA results on molecule-caption translation.
ChemCrow augments LLMs with 18 expert chemistry tools to autonomously plan and execute syntheses and guide molecular discoveries in organic synthesis, drug discovery, and materials design.
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ChemCrow: Augmenting large-language models with chemistry tools
ChemCrow augments LLMs with 18 expert chemistry tools to autonomously plan and execute syntheses and guide molecular discoveries in organic synthesis, drug discovery, and materials design.