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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MolReFlect: Towards In-Context Fine-grained Alignments between Molecules and Texts
MolReFlect introduces a teacher-student framework that automatically creates fine-grained molecule-text alignments to achieve SOTA results on molecule-caption translation.