可解释的AI用于基于能源云的物质属性预测:由Shapley驱动的方法
Faiza Qayyum1, Murad Ali Khan1, Do-Hyeun Kim1
1Department of Computer Engineering, Jeju National University, Jeju-si 63243, Republic of Korea.
Materials (Basel, Switzerland)
|December 9, 2023
概括
这项研究使用TabNet,一个深度学习模型,准确预测氧化 (PZT) 陶的介电常数. 确定了d33和化学公式等关键因素,改善了材料的发现.
科学领域:
- 材料科学 材料科学 材料科学
- 机器学习 机器学习
- 陶工程 陶工程 陶工程
背景情况:
- 材料科学中的机器学习模型经常充当"黑子",阻碍了可解释性.
- 预测硫酸 (PZT) 陶的性能对于材料的发现至关重要.
- 评估模型性能和理解变量贡献是必不可少的.
研究的目的:
- 使用TabNet深度学习框架预测PZT陶的介电常数.
- 提高机器学习模型在材料科学中的可解释性.
- 确定影响PZT介电性能的关键组件和工艺参数.
主要方法:
- 利用TabNet深度学习框架进行物业预测.
- 为了模型的可解释性,使用了沙普利增量解释 (SHAP).
- 实施各种交叉验证技术以确保模型可靠性.
主要成果:
- 塔布网显著优于传统的机器学习模型,实现了0.047的MSE和0.042.04的MAE.
- SHAP分析确定了d33,触点损失和化学公式作为关键预测因素.
- 发现处理时间对介电常数预测的影响较小.
结论:
- 该TabNet模型提供了一个透明和准确的方法来预测PZT介电性质.
- SHAP分析为材料组件,工艺和介电行为之间的关系提供了宝贵的见解.
- 这项研究推动了对PZT陶的材料发现和预测建模.
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