Weize Wu

Lei Shi, Zhimeng Liu, Yi Yang et al.

The extraction of Metal-Organic Frameworks (MOFs) synthesis route from literature has been crucial for the logical MOFs design with desirable functionality. The recent advent of large language models (LLMs) provides disruptively new solution to this long-standing problem. While the latest researches mostly stick to primitive zero-shot LLMs lacking specialized material knowledge, we introduce in this work the few-shot LLM in-context learning paradigm. First, a human-AI interactive data curation approach is proposed to secure high-quality demonstrations. Second, an information retrieval algorithm is applied to pick and quantify few-shot demonstrations for each extraction. Over three datasets randomly sampled from nearly 90,000 well-defined MOFs, we conduct triple evaluations to validate our method. The synthesis extraction, structure inference, and material design performance of the proposed few-shot LLMs all significantly outplay zero-shot LLM and baseline methods. The lab-synthesized material guided by LLM surpasses 91.1% high-quality MOFs of the same class reported in the literature, on the key physical property of specific surface area.

Zihan Chen, Lei Shi, Weize Wu et al.

Many contemporary data-driven research efforts in the natural sciences, such as chemistry and materials science, require large-scale, high-performance entity recognition from scientific datasets. Large language models (LLMs) have increasingly been adopted to solve the entity recognition task, with the same trend being observed on all-spectrum NLP tasks. The prevailing entity recognition LLMs rely on fine-tuned technology, yet the fine-tuning process often incurs significant cost. To achieve a best performance-cost trade-off, we propose ALLabel, a three-stage framework designed to select the most informative and representative samples in preparing the demonstrations for LLM modeling. The annotated examples are used to construct a ground-truth retrieval corpus for LLM in-context learning. By sequentially employing three distinct active learning strategies, ALLabel consistently outperforms all baselines under the same annotation budget across three specialized domain datasets. Experimental results also demonstrate that selectively annotating only 5\%-10\% of the dataset with ALLabel can achieve performance comparable to the method annotating the entire dataset. Further analyses and ablation studies verify the effectiveness and generalizability of our proposal.