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Do Language Models Dream of Binding Molecules? Benchmarking LLMs under Spatial Constraints
arXiv cs.AI · 发布于 · 阅读约3分钟
30秒读懂
- 发生了什么
- 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.
- 为何重要
- Drug discovery engineers and computational chemists evaluating whether LLMs can complement or replace specialized diffusion models for molecule generation workflows.
- 注意
- LLMs still underperform state-of-the-art diffusion models at this task, though they handle multiple constraints simultaneously, suggesting limited spatial reasoning capability remains.
收听本摘要
- llm
- language model
- rag
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