Du, Hongwei
The AI Pentad, the CHARME$^{2}$D Model, and an Assessment of Current-State AI Regulation
Gao, Di Kevin, Mittal, Sudip, Wu, Jiming, Du, Hongwei, Chen, Jingdao, Rahimi, Shahram
Artificial Intelligence (AI) has made remarkable progress in the past few years with AI-enabled applications beginning to permeate every aspect of our society. Despite the widespread consensus on the need to regulate AI, there remains a lack of a unified approach to framing, developing, and assessing AI regulations. Many of the existing methods take a value-based approach, for example, accountability, fairness, free from bias, transparency, and trust. However, these methods often face challenges at the outset due to disagreements in academia over the subjective nature of these definitions. This paper aims to establish a unifying model for AI regulation from the perspective of core AI components. We first introduce the AI Pentad, which comprises the five essential components of AI: humans and organizations, algorithms, data, computing, and energy. We then review AI regulatory enablers, including AI registration and disclosure, AI monitoring, and AI enforcement mechanisms. Subsequently, we present the CHARME$^{2}$D Model to explore further the relationship between the AI Pentad and AI regulatory enablers. Finally, we apply the CHARME$^{2}$D model to assess AI regulatory efforts in the European Union (EU), China, the United Arab Emirates (UAE), the United Kingdom (UK), and the United States (US), highlighting their strengths, weaknesses, and gaps. This comparative evaluation offers insights for future legislative work in the AI domain.
Universal Machine Learning Interatomic Potentials are Ready for Solid Ion Conductors
Du, Hongwei, Hui, Jian, Zhang, Lanting, Wang, Hong
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent electrochemical stability, and good mechanical properties to meet the demands of electric vehicles and portable electronics. However, traditional methods like density functional theory (DFT) and empirical force fields face challenges such as high computational costs, poor scalability, and limited accuracy across material systems. Universal machine learning interatomic potentials (uMLIPs) offer a promising solution with their efficiency and near-DFT-level accuracy.This study systematically evaluates six advanced uMLIP models (MatterSim, MACE, SevenNet, CHGNet, M3GNet, and ORBFF) in terms of energy, forces, thermodynamic properties, elastic moduli, and lithium-ion diffusion behavior. The results show that MatterSim outperforms others in nearly all metrics, particularly in complex material systems, demonstrating superior accuracy and physical consistency. Other models exhibit significant deviations due to issues like energy inconsistency or insufficient training data coverage.Further analysis reveals that MatterSim achieves excellent agreement with reference values in lithium-ion diffusivity calculations, especially at room temperature. Studies on Li3YCl6 and Li6PS5Cl uncover how crystal structure, anion disorder levels, and Na/Li arrangements influence ionic conductivity. Appropriate S/Cl disorder levels and optimized Na/Li arrangements enhance diffusion pathway connectivity, improving overall ionic transport performance.
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules
Du, Hongwei, Wang, Jiamin, Hui, Jian, Zhang, Lanting, Wang, Hong
Modern generative models based on deep learning have made it possible to design millions of hypothetical materials. To screen these candidate materials and identify promising new materials, we need fast and accurate models to predict material properties. Graphical neural networks (GNNs) have become a current research focus due to their ability to directly act on the graphical representation of molecules and materials, enabling comprehensive capture of important information and showing excellent performance in predicting material properties. Nevertheless, GNNs still face several key problems in practical applications: First, although existing nested graph network strategies increase critical structural information such as bond angles, they significantly increase the number of trainable parameters in the model, resulting in a increase in training costs; Second, extending GNN models to broader domains such as molecules, crystalline materials, and catalysis, as well as adapting to small data sets, remains a challenge. Finally, the scalability of GNN models is limited by the over-smoothing problem.
SLIM: Let LLM Learn More and Forget Less with Soft LoRA and Identity Mixture
Han, Jiayi, Du, Liang, Du, Hongwei, Zhou, Xiangguo, Wu, Yiwen, Zheng, Weibo, Han, Donghong
Although many efforts have been made, it is still a challenge to balance the training budget, downstream performance, and the general capabilities of the LLMs in many applications. Training the whole model for downstream tasks is expensive, and could easily result in catastrophic forgetting. By introducing parameter-efficient fine-tuning (PEFT), the training cost could be reduced, but it still suffers from forgetting, and limits the learning on the downstream tasks. To efficiently fine-tune the LLMs with less limitation to their downstream performance while mitigating the forgetting of general capabilities, we propose a novel mixture of expert (MoE) framework based on Soft LoRA and Identity Mixture (SLIM), that allows dynamic routing between LoRA adapters and skipping connection, enables the suppression of forgetting. We adopt weight-yielding with sliding clustering for better out-of-domain distinguish to enhance the routing. We also propose to convert the mixture of low-rank adapters to the model merging formulation and introduce fast dynamic merging of LoRA adapters to keep the general capabilities of the base model. Extensive experiments demonstrate that the proposed SLIM is comparable to the state-of-the-art PEFT approaches on the downstream tasks while achieving the leading performance in mitigating catastrophic forgetting.