FORGE reformulates molecular optimization as context-aware fragment ranking and replacement using mined low-to-high edit pairs, outperforming larger language models and graph methods on standard benchmarks.
Small Molecule Optimization with Large Language Models
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SmileyLlama is an LLM transformed via SFT and DPO to generate valid novel drug-like molecules with user-specified properties and optimized 3D conformations for high binding affinity.
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FORGE: Fragment-Oriented Ranking and Generation for Context-Aware Molecular Optimization
FORGE reformulates molecular optimization as context-aware fragment ranking and replacement using mined low-to-high edit pairs, outperforming larger language models and graph methods on standard benchmarks.
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SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
SmileyLlama is an LLM transformed via SFT and DPO to generate valid novel drug-like molecules with user-specified properties and optimized 3D conformations for high binding affinity.