Accelerating dataset generation for machine learning using large language models: a pharmaceutical additive...

Creating high-quality datasets for training machine learning models in specialized domains like pharmaceutical research is often constrained by the manual effort required to extract and compute critical parameters from heterogeneous literature. A novel deep prompt-engineering framework was developed to transform GPT-4 into a robust tool for automated and accelerated generation of structured datasets. Using a multi-set prompt strategy, GPT-4 analysed 70 full-text articles from literature on pharmaceutical inkjet printing to extract and compute 23 domain-relevant variables. These variables were organized into three main parameter groups: (i) printing parameters, (ii) rheological properties, and (iii) drug dose parameters, which were analysed using dedicated prompts. The outputs were benchmarked against a human-curated dataset compiled over four months by four domain experts, previously used to train machine learning models for predicting inkjet printability. Iterative prompt engineering yielded an overall accuracy of 0.942 across 4,217 individual variable-level data points, with computed variables reaching 0.983 accuracy despite multi-step calculations and unit conversions. Inter-day reproducibility was stable, and sensitivity, specificity, and predictive values all exceeded 0.900. Remarkably, the workflow reduced processing time from hours of human effort to <3.5 min per article. This novel prompt-engineering approach enabled GPT-4 to generate reliable, high-quality, literature-derived datasets, dramatically reducing manual effort while maintaining expert-level accuracy. Ultimately, this novel strategy facilitates the scalability of machine learning in pharmaceutical, and other data-intensive domains.