Materials are the foundation of modern society, underpinning advancements in energy, electronics, healthcare, transportation, and infrastructure. The ability to discover and design new materials with tailored properties is critical to solving some of the most pressing global challenges. In recent years, the growing availability of high-quality materials data combined with rapid advances in Artificial Intelligence (AI) has opened new opportunities for accelerating materials discovery. Data-driven generative models provide a powerful tool for materials design by directly create novel materials that satisfy predefined property requirements. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. To fill this gap, this paper provides a comprehensive overview of recent progress in AI-driven materials generation. We first organize various types of materials and illustrate multiple representations of crystalline materials. We then provide a detailed summary and taxonomy of current AI-driven materials generation approaches. Furthermore, we discuss the common evaluation metrics and summarize open-source codes and benchmark datasets. Finally, we conclude with potential future directions and challenges in this fast-growing field. The related sources can be found at https://github.com/ZhixunLEE/Awesome-AI-for-Materials-Generation.
Differential Privacy (DP) is a widely adopted technique, valued for its effectiveness in protecting the privacy of task-specific datasets, making it a critical tool for large language models. However, its effectiveness in Multimodal Large Language Models (MLLMs) remains uncertain. Applying Differential Privacy (DP) inherently introduces substantial computation overhead, a concern particularly relevant for MLLMs which process extensive textual and visual data. Furthermore, a critical challenge of DP is that the injected noise, necessary for privacy, scales with parameter dimensionality, leading to pronounced model degradation; This trade-off between privacy and utility complicates the application of Differential Privacy (DP) to complex architectures like MLLMs. To address these, we propose Dual-Priv Pruning, a framework that employs two complementary pruning mechanisms for DP fine-tuning in MLLMs: (i) visual token pruning to reduce input dimensionality by removing redundant visual information, and (ii) gradient-update pruning during the DP optimization process. This second mechanism selectively prunes parameter updates based on the magnitude of noisy gradients, aiming to mitigate noise impact and improve utility. Experiments demonstrate that our approach achieves competitive results with minimal performance degradation. In terms of computational efficiency, our approach consistently utilizes less memory than standard DP-SGD. While requiring only 1.74% more memory than zeroth-order methods which suffer from severe performance issues on A100 GPUs, our method demonstrates leading memory efficiency on H20 GPUs. To the best of our knowledge, we are the first to explore DP fine-tuning in MLLMs. Our code is coming soon.
Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as efficient approximations for large-scale applications, their performance is strongly influenced by the choice of atomic representation. Although modern graph-based approaches have progressively incorporated more structural information, they often fail to capture long-term atomic interactions due to finite receptive fields and local encoding schemes. This limitation leads to distinct crystals being mapped to identical representations, hindering accurate property prediction. To address this, we introduce PRDNet that leverages unique reciprocal-space diffraction besides graph representations. To enhance sensitivity to elemental and environmental variations, we employ a data-driven pseudo-particle to generate a synthetic diffraction pattern. PRDNet ensures full invariance to crystallographic symmetries. Extensive experiments are conducted on Materials Project, JARVIS-DFT, and MatBench, demonstrating that the proposed model achieves state-of-the-art performance.