高通量选和预测高模块的弹性聚合物使用可解释的机器学习
Tianle Yue1, Jinlong He1, Lei Tao2
1Department of Mechanical Engineering, University of Wisconsin─Madison, Madison, Wisconsin 53706, United States.
Journal of chemical theory and computation
|June 20, 2023
概括
我们开发了一种机器学习 (ML) 方法,以发现具有高弹性模量 (R) 的聚合物. 该方法使用ML预测和分子动力学 (MD) 模拟来识别具有增强弹性能量存储和释放能力的新材料.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 聚合物科学 聚合物科学
背景情况:
- 弹性模块 (R) 量化了材料存储和释放弹性应变能量的能力,这对于机械系统至关重要.
- 改善R需要高收益强度 (σy) 和低扬模量 (E),这是一个具有挑战性的组合,因为这些特性往往是相关的.
- 发现具有最佳R的聚合物对于开发先进材料至关重要.
研究的目的:
- 开发一种计算方法,以快速识别具有高弹性模块的聚合物.
- 利用机器学习 (ML) 和分子动力学 (MD) 模拟来加速材料发现.
- 为了确定关键的聚合物亚结构影响机械性质的目标材料设计.
主要方法:
- 训练单任务,多任务和证据深度学习模型,使用实验数据预测聚合物机械性质 (E和y).
- 采用可解释的ML模型来识别影响聚合物机械性能的关键子结构.
- 使用高保真分子动力学 (MD) 模拟验证的ML预测.
主要成果:
- 确定了10种新的真实聚合物和10种具有异常弹性模块的假设聚合物.
- ML模型准确地预测了12854种真实聚合物和800万种假设的聚合物.
- MD模拟证实了新发现的聚合物中增强的弹性模块.
结论:
- 拟议的ML驱动方法显著加速了高性能聚合物的发现.
- 这种方法有效地将ML预测与MD验证相结合,以实现高效的材料设计.
- 该方法适用于更广泛的聚合物材料发现挑战,包括膜和介电材料.
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