用结构特征预测晶体能否合成,准确率超73%,还能识别难合成的稳定材料。
Synthesizability Prediction of Crystalline Structures with a Hierarchical Transformer and Uncertainty Quantification
- 基于晶体周期性特征和分层提取,结合随机森林筛选与轻量级网络分类。
- 在2019–2025年数据上实现0.735的ROC-AUC,高召回下覆盖94.2%样本仍保97.6%召回率。
- 能发现远离热力学凸包的可合成亚稳相,适合材料合成目标优先排序。
预测哪些假设无机晶体可实验实现,仍是加速材料发现的核心挑战。SyntheFormer是一种正类-未标记学习框架,直接从晶体结构学习可合成性,结合傅里叶变换晶体周期性(FTCP)表示、分层特征提取、随机森林特征选择及紧凑深度MLP分类器。模型在2011至2018年历史数据上训练,前瞻性评估于2019至2025年数据,其中正类仅占1.02%。在时间分离评估下,测试集ROC曲线下面积达0.735;经双阈值校准后,实现高召回筛选:在94.2%覆盖率下仍保持97.6%召回率,显著减少遗漏机会且维持判别力。关键的是,模型成功识别出远离凸包的实验确认亚稳化合物,同时对众多热力学稳定但未合成的候选物赋予低分,表明稳定性不足以预测实验可实现性。通过结构感知表示与不确定性感知决策规则的结合,SyntheFormer为优先合成目标提供了实用路径,帮助实验室聚焦最具前景的新无机材料。
原文摘要 · Abstract (English)
Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from crystal structure, combining a Fourier-transformed crystal periodicity (FTCP) representation with hierarchical feature extraction, Random-Forest feature selection, and a compact deep MLP classifier. The model is trained on historical data from 2011 through 2018 and evaluated prospectively on future years from 2019 to 2025, where the positive class constitutes only 1.02 per cent of samples. Under this temporally separated evaluation, SyntheFormer achieves a test area under the ROC curve of 0.735 and, with dual-threshold calibration, attains high-recall screening with 97.6 per cent recall at 94.2 per cent coverage, which minimizes missed opportunities while preserving discriminative power. Crucially, the model recovers experimentally confirmed metastable compounds that lie far from the convex hull and simultaneously assigns low scores to many thermodynamically stable yet unsynthesized candidates, demonstrating that stability alone is insufficient to predict experimental attainability. By aligning structure-aware representation with uncertainty-aware decision rules, SyntheFormer provides a practical route to prioritize synthesis targets and focus laboratory effort on the most promising new inorganic materials.
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