Thi Nguyen

Yizhen Zheng, Huan Yee Koh, Jiaxin Ju et al.

Large language models are a form of artificial intelligence systems whose primary knowledge consists of the statistical patterns, semantic relationships, and syntactical structures of language1. Despite their limited forms of "knowledge", these systems are adept at numerous complex tasks including creative writing, storytelling, translation, question-answering, summarization, and computer code generation. However, they have yet to demonstrate advanced applications in natural science. Here we show how large language models can perform scientific synthesis, inference, and explanation. We present a method for using general-purpose large language models to make inferences from scientific datasets of the form usually associated with special-purpose machine learning algorithms. We show that the large language model can augment this "knowledge" by synthesizing from the scientific literature. When a conventional machine learning system is augmented with this synthesized and inferred knowledge it can outperform the current state of the art across a range of benchmark tasks for predicting molecular properties. This approach has the further advantage that the large language model can explain the machine learning system's predictions. We anticipate that our framework will open new avenues for AI to accelerate the pace of scientific discovery.

Anh Nguyen, Sam Schafft, Nicholas Hale et al.

Synthetic data generation has emerged as an invaluable solution in scenarios where real-world data collection and usage are limited by cost and scarcity. Large language models (LLMs) have demonstrated remarkable capabilities in producing high-fidelity, domain-relevant samples across various fields. However, existing approaches that directly use LLMs to generate each record individually impose prohibitive time and cost burdens, particularly when large volumes of synthetic data are required. In this work, we propose a fast, cost-effective method for realistic tabular data synthesis that leverages LLMs to infer and encode each field's distribution into a reusable sampling script. By automatically classifying fields into numerical, categorical, or free-text types, the LLM generates distribution-based scripts that can efficiently produce diverse, realistic datasets at scale without continuous model inference. Experimental results show that our approach outperforms traditional direct methods in both diversity and data realism, substantially reducing the burden of high-volume synthetic data generation. We plan to apply this methodology to accelerate testing in production pipelines, thereby shortening development cycles and improving overall system efficiency. We believe our insights and lessons learned will aid researchers and practitioners seeking scalable, cost-effective solutions for synthetic data generation.