ALKEMIE Agent: an autonomous platform for computational materials design
Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented and heavily manual, requiring researchers to constantly bridge software tools, data analysis, and intermediate decisions. This growing gap between methodological capability and practical execution highlights the need for a new kind of autonomous computational framework, one that can coordinate tools, knowledge, and workflows in a more unified and adaptive way. Here, we introduce ALKEMIE Agent, an agentic platform in which retrieval-augmented generation, a materials-computation knowledge base, registered skills, ...
| Authors | Hongfu Huang, Yuzhe Li, Ao Xu et al. |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 16 August 2026 |
| Last updated at source | 16 August 2026 |
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