ALLabel: Three-stage Active Learning for LLM-based Entity Recognition using Demonstration Retrieval

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.

LLM-based MOFs Synthesis Condition Extraction using Few-Shot Demonstrations

The extraction of Metal-Organic Frameworks (MOFs) synthesis conditions from literature text has been challenging but crucial for the logical design of new MOFs with desirable functionality. The recent advent of large language models (LLMs) provides disruptively new solution to this long-standing problem and latest researches have reported over 90% F1 in extracting correct conditions from MOFs literature. We argue in this paper that most existing synthesis extraction practices with LLMs stay with the primitive zero-shot learning, which could lead to downgraded extraction and application performance due to the lack of specialized knowledge. This work pioneers and optimizes the few-shot in-context learning paradigm for LLM extraction of material synthesis conditions. First, we propose a human-AI joint data curation process to secure high-quality ground-truth demonstrations for few-shot learning. Second, we apply a BM25 algorithm based on the retrieval-augmented generation (RAG) technique to adaptively select few-shot demonstrations for each MOF's extraction. Over a dataset randomly sampled from 84,898 well-defined MOFs, the proposed few-shot method achieves much higher average F1 performance (0.93 vs. 0.81, +14.8%) than the native zero-shot LLM using the same GPT-4 model, under fully automatic evaluation that are more objective than the previous human evaluation. The proposed method is further validated through real-world material experiments: compared with the baseline zero-shot LLM, the proposed few-shot approach increases the MOFs structural inference performance (R^2) by 29.4% in average.