Vacancy topology in multiprincipal alloys provides a controllable handle to tune interfacial reaction pathways, yet practical routes to program vacancies in ultrasmall alloys remain scarce. Here, we report an H2-free, volatility-assisted MOF-to-alloy synthesis in an inert atmosphere that yields sub-4 nm MnFeRuCoNi-base...
Huiyong Huang, Wenhui Zhong, Qiao-Ling Kang et al.· Journal of the American Chem...· 0 citations
Designing second-sphere microenvironments that promote proton-coupled electron transfer is central to catalysis yet difficult to achieve in porous solids, such as metal–organic frameworks (MOFs). Here, we report an end-to-end workflow that couples literature-guided large-language-model (LLM) reasoning with real-time...
Yi-Ming Zhao, Tao Song, Lin-Jiang Chen et al.· Journal of the American Chem...· 0 citations
Synthesis-based synthesizability scoring triages molecules from generative design but is expensive: every score requires a multi-step search, so SynOmega offers a cheap, data-level action-space constraint that makes route-based synthesizability scoring more efficient without sacrificing solvability.
Bai-Cheng Zhang, Guo-Qing Zhang, Jun Jiang et al.· Journal of Chemical Informat...· 0 citations
The proposed representation and its engineering framework jointly establish a general computational interface between agent reasoning and capability-bound physical transformations, providing a foundation for end-to-end autonomous scientific discovery.
Xiao-Bo Li, Lu-Yao Ge, Xiao-Hui Li et al.· 0 citations
This work compares role specifications in which the language model acts as equation author, candidate decider or search controller, alongside end-to-end language-model and purely numerical baselines and suggests that language models should shape hypothesis exploration rather than decide which equations survive.
Zikai Xie, Wenmei Li, Man Luo et al.· 1 citation
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