Generative Chemical Language Models for Energetic Materials Discovery

Abstract: The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular LLMs that have been pretrained on extensive chemical data and then fine-tuned with curated energetic materials datasets. This transfer-learning strategy extends the chemical LLM capabilities beyond the pharmacological space in which they have been predominantly developed, offering a framework applicable to other data-spare discovery problems. Furthermore, we discuss the benefits of fragment-based molecular encodings for chemical LLMs, in particular in constructing synthetically accessible structures. Together, these advances provide a foundation for accelerating the design of next-generation energetic materials with demanding performance requirements.