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Establishing baselines for generative discovery of inorganic crystals
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本文比较了生成式AI在材料发现中的应用,对比了两种基准方法与四种基于扩散模型、变分自编码器和大型语言模型的技术,发现生成模型在提出新型结构框架方面表现优异,且在大量训练数据下能更有效地预测材料性质。通过后生成筛选,提高了所有方法的成功率。

arXiv:2501.02144v2 Announce Type: replace-cross Abstract: Generative artificial intelligence offers a promising avenue for materials discovery, yet its advantages over traditional methods remain unclear. In this work, we introduce and benchmark two baseline approaches - random enumeration of charge-balanced prototypes and data-driven ion exchange of known compounds - against four generative techniques based on diffusion models, variational autoencoders, and large language models. Our results show that established methods such as ion exchange are better at generating novel materials that are stable, although many of these closely resemble known compounds. In contrast, generative models excel at proposing novel structural frameworks and, when sufficient training data is available, can more effectively target properties such as electronic band gap and bulk modulus. To enhance the performance of both the baseline and generative approaches, we implement a post-generation screening step in which all proposed structures are passed through stability and property filters from pre-trained machine learning models including universal interatomic potentials. This low-cost filtering step leads to substantial improvement in the success rates of all methods, remains computationally efficient, and ultimately provides a practical pathway toward more effective generative strategies for materials discovery. By establishing baselines for comparison, this work highlights opportunities for continued advancement of generative models, especially for the targeted generation of novel materials that are thermodynamically stable.

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材料发现 生成式AI 机器学习 扩散模型 变分自编码器
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