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.
Advances in neural information processing systems , volume=
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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.
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.
CoMole combines motif-aware graph diffusion with RL policy optimization to deliver controllable molecular generation that outperforms baselines on nine targets across materials and drug benchmarks while keeping high validity.
citing papers explorer
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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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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.
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Controllable Molecular Generative Foundation Models
CoMole combines motif-aware graph diffusion with RL policy optimization to deliver controllable molecular generation that outperforms baselines on nine targets across materials and drug benchmarks while keeping high validity.