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.)

Learning from Imperfect Demonstrations through Dynamics Evaluation

Standard imitation learning usually assumes that demonstrations are drawn from an optimal policy distribution. However, in real-world scenarios, every human demonstration may exhibit nearly random behavior and collecting high-quality human datasets can be quite costly. This requires imitation learning can learn from imperfect demonstrations to obtain robotic policies that align human intent. Prior work uses confidence scores to extract useful information from imperfect demonstrations, which relies on access to ground truth rewards or active human supervision. In this paper, we propose a dynamics-based method to evaluate the data confidence scores without above efforts. We develop a generalized confidence-based imitation learning framework called Confidence-based Inverse soft-Q Learning (CIQL), which can employ different optimal policy matching methods by simply changing object functions. Experimental results show that our confidence evaluation method can increase the success rate by $40.3\%$ over the original algorithm and $13.5\%$ over the simple noise filtering.