arXiv Open Access 2026

Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills

Mingwei Ding Chen Huang Yibo Hu Yifan Li Zitian Lu +6 lainnya

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Abstrak

Automating multistep computational chemistry tasks remains challenging because reasoning, workflow specification, software execution, and high-performance computing (HPC) execution are often tightly coupled. We demonstrate a decoupled agent-skill design for computational chemistry automation leveraging OpenClaw. Specifically, OpenClaw provides centralized control and supervision; schema-defined planning skills translate scientific goals into executable task specifications; domain skills encapsulate specific computational chemistry procedures; and DPDispatcher manages job execution across heterogeneous HPC environments. In a molecular dynamics (MD) case study of methane oxidation, the system completed cross-tool execution, bounded recovery from runtime failures, and reaction network extraction, illustrating a scalable and maintainable approach to multistep computational chemistry automation.

Topik & Kata Kunci

physics.chem-ph

Penulis (11)

Mingwei Ding

Chen Huang

Yibo Hu

Yifan Li

Zitian Lu

Xingtai Yu

Duo Zhang

Wenxi Zhai

Tong Zhu

Qiangqiang Gu

Jinzhe Zeng

Format Sitasi

APA MLA BibTeX

Ding, M., Huang, C., Hu, Y., Li, Y., Lu, Z., Yu, X. et al. (2026). Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills. https://arxiv.org/abs/2603.25522

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Informasi Jurnal

Tahun Terbit: 2026
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓