arXiv 2610.06577 · physics.chem-ph · 2026-10-05
Optimizing the Optimizer: Language Models Discover Faster Molecular Relaxation Algorithms
Artem Tsypin, Vladimir Deshchenya, Kuzma Khrabrov, Denis Potapov, Maxim Radchenko, Artur Kadurin, Michael G. Medvedev
Affiliation unverified
In latest · #299 Added on 2026-10-21
One-line takeaway
Has an LLM agent rewrite molecular geometry optimisers, discovering algorithms needing fewer force calls than the fastest open baseline.
让语言模型 Agent 改写分子几何优化器，找到比现有最快开源方法更省力的算法。
Read on arXiv PDF Hugging Face discussion Code
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About this data
Metadata from the arXiv API (verified); upvotes from Hugging Face Daily Papers; citations from Semantic Scholar. Last refreshed 2026-10-22.
The takeaway is written by AIMap from the abstract; the abstract itself is not reproduced — read the original.