A General Neural Network Potential for Energetic Materials with C, H, N, and O elements

The discovery and optimization of high-energy materials (HEMs) are constrained by the prohibitive computational expense and prolonged development cycles inherent in conventional approaches. In this work, we develop a general neural network potential (NNP) that efficiently predicts the structural, mechanical, and decomposition properties of HEMs composed of C, H, N, and O. Our framework leverages pre-trained NNP models, fine-tuned using transfer learning on energy and force data derived from density functional theory (DFT) calculations. This strategy enables rapid adaptation across 20 different HEM systems while maintaining DFT-level accuracy, significantly reducing computational costs. A key aspect of this work is the ability of NNP model to capture the chemical activity space of HEMs, accurately describe the key atomic interactions and reaction mechanisms during thermal decomposition. The general NNP model has been applied in molecular dynamics (MD) simulations and validated with experimental data for various HEM structures. Results show that the NNP model accurately predicts the structural, mechanical, and decomposition properties of HEMs by effectively describing their chemical activity space. Compared to traditional force fields, it offers superior DFT-level accuracy and generalization across both microscopic and macroscopic properties, reducing the computational and experimental costs. This work provides an efficient strategy for the design and development of HEMs and proposes a promising framework for integrating DFT, machine learning, and experimental methods in materials research. (To facilitate further research and practical applications, we open-source our NNP model on GitHub: https://github.com/MingjieWen/General-NNP-model-for-C-H-N-O-Energetic-Materials.)

ChatSOS: Vector Database Augmented Generative Question Answering Assistant in Safety Engineering

With the rapid advancement of natural language processing technologies, generative artificial intelligence techniques, represented by large language models (LLMs), are gaining increasing prominence and demonstrating significant potential for applications in safety engineering. However, fundamental LLMs face constraints such as limited training data coverage and unreliable responses. This study develops a vector database from 117 explosion accident reports in China spanning 2013 to 2023, employing techniques such as corpus segmenting and vector embedding. By utilizing the vector database, which outperforms the relational database in information retrieval quality, we provide LLMs with richer, more relevant knowledge. Comparative analysis of LLMs demonstrates that ChatSOS significantly enhances reliability, accuracy, and comprehensiveness, improves adaptability and clarification of responses. These results illustrate the effectiveness of supplementing LLMs with an external database, highlighting their potential to handle professional queries in safety engineering and laying a foundation for broader applications.

ChatSOS: LLM-based knowledge Q&A system for safety engineering

Recent advancements in large language models (LLMs) have notably propelled natural language processing (NLP) capabilities, demonstrating significant potential in safety engineering applications. Despite these advancements, LLMs face constraints in processing specialized tasks, attributed to factors such as corpus size, input processing limitations, and privacy concerns. Obtaining useful information from reliable sources in a limited time is crucial for LLM. Addressing this, our study introduces an LLM-based Q&A system for safety engineering, enhancing the comprehension and response accuracy of the model. We employed prompt engineering to incorporate external knowledge databases, thus enriching the LLM with up-to-date and reliable information. The system analyzes historical incident reports through statistical methods, utilizes vector embedding to construct a vector database, and offers an efficient similarity-based search functionality. Our findings indicate that the integration of external knowledge significantly augments the capabilities of LLM for in-depth problem analysis and autonomous task assignment. It effectively summarizes accident reports and provides pertinent recommendations. This integration approach not only expands LLM applications in safety engineering but also sets a precedent for future developments towards automation and intelligent systems.