arXiv:2510.12405cs.LGcond-mat.mtrl-sci2025-10中稿 · NeurIPS被引 4

提出连续版SUN指标,更精准评估晶体生成模型的稳定性、唯一性和新颖性。

Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals

  • 用连续函数替代二值判断,解决传统指标对坐标扰动敏感的问题
  • 新指标可量化相似度,避免误判边缘不稳定但创新的材料
  • 适用于需要精细筛选生成材料的科研人员和算法开发者

为应对气候变化等科学挑战,生成模型被用于高效探索潜在功能材料的广阔化学空间。随着模型数量激增,亟需严谨的评估指标。当前标准指标——独特性(U)、新颖性(N)和稳定性(S)——存在诸多局限:U与N依赖晶体间的二值比较,受启发式阈值影响,无法量化相似程度,对原子坐标扰动敏感,且不满足样本排列不变性;同样,稳定性采用二值判断可能过早排除边缘不稳定但具有潜力的新候选物。为此,本文将上述指标改进为连续形式,并整合为统一的“连续SUN”(cSUN)指标,提供更平滑的得分分布与更高可调性。实验表明,连续指标能更细致揭示样本分布特征,有效识别最优候选。进一步地,将cSUN作为强化学习中的奖励信号,其可调节权重机制能有效缓解奖励欺骗问题,避免陷入局部最优。

原文摘要 · Abstract (English)

To address pressing scientific challenges such as climate change, increasingly sophisticated generative models are being developed to efficiently sample the large chemical space of potential functional materials. The proliferation of these models has necessitated the establishment of rigorous evaluation metrics. While uniqueness (U), novelty (N), and stability (S) of samples serve as standard metrics, their current formulations show several limitations. U and N rely on binary comparisons of crystals, rendering them dependent on heuristic thresholds, incapable of quantifying the degree of similarity, sensitive to atomic coordinate perturbations, and not invariant to sample permutation. Similarly, the binary assessment of S risks a premature exclusion of marginally unstable yet potentially novel candidates. These limitations are addressed by making the aforementioned metrics continuous. Furthermore, we integrate them into a unified metric ``continuous SUN" (cSUN), which offers a smoother score distribution and greater tunability than the conventional binary SUN metric. Experimental results demonstrate that our continuous metrics provide granular insights into sample distributions and facilitate the identification of the most promising candidates. Finally, the use of cSUN as a reward signal in reinforcement learning is explored, showing that its adjustable weighting scheme effectively mitigates reward hacking and avoids local minima.

生成模型晶体设计评估指标强化学习

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。