arXiv:2607.17910cond-mat.mtrl-scics.AI2026-07

用可调化学规则过滤生成材料,提升真实性和可靠性

Chemical filters for ultra-high-throughput materials screening and generation

论文配图:Chemical filters for ultra-high-throughput materials screening and generation
图 1 · 摘自论文原文
  • 将化学规则转为可调节算法先验,动态控制生成约束
  • 过滤后保留低能量稳定化合物,剔除罕见氧化态组合
  • 适配探索与保守设计,支持扩散模型强化学习引导

生成式人工智能正加速材料设计,但大量生成物违反化学原理,影响可信度。本文提出一种化学有效性算子,基于开源SMACT工具包,构建数据驱动的氧化态模型,支持用户在宽松与保守之间连续调节约束阈值,兼顾探索与保守设计。对六种先进无机晶体生成模型的基准测试显示,多数模型虽能保持化学计量比,却忽略合理氧化态组合;经过滤后,显著减少依赖罕见氧化态的构型,同时保留接近凸包的低能量稳定化合物。该算子还可作为强化学习奖励函数,引导隐空间扩散模型生成更合理的材料。本工作为氧化态感知的生成模型奠定基础。

原文摘要 · Abstract (English)

Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain implausible, violating established chemical principles, which limits the reliability and interpretability of generative materials design. Here, we introduce a chemical validity operator that recasts heuristic chemical rules as a configurable algorithmic prior for evaluating and guiding generative materials discovery. Built on the open-source SMACT package, a data-informed oxidation-state model exposes tunable thresholds, allowing users to interpolate continuously between permissive and conservative chemical constraints, while supporting both exploratory and conservative materials-design workflows. Benchmarking six state-of-the-art generative models for inorganic crystals shows that most reproduce stoichiometry but under-represent realistic oxidation-state combinations, and that filtering removes compositions reliant on rarely observed oxidation states while preserving low-energy compounds near the convex hull. Beyond screening, the same operator can also serve as a reinforcement-learning reward, steering a latent diffusion model towards chemically grounded compositions. By encoding chemical heuristics and observations, this work establishes a foundation for oxidation-state-aware generative models.

材料生成生成模型化学规则扩散模型

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