Do Language Models Dream of Binding Molecules? Benchmarking LLMs under Spatial Constraints

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Что произошло

Researchers benchmarked general-purpose language models on structure-based drug design tasks involving 3D molecular generation with spatial constraints like protein pockets and pharmacophore points.

Почему это важно

Drug discovery engineers and computational chemists evaluating whether LLMs can complement or replace specialized diffusion models for molecule generation workflows.

На что обратить внимание

LLMs still underperform state-of-the-art diffusion models at this task, though they handle multiple constraints simultaneously, suggesting limited spatial reasoning capability remains.