论文标题
基于图的概率几何深度学习框架,并在线执行物理约束,以预测多孔材料中缺陷的关键性
A graph-based probabilistic geometric deep learning framework with online enforcement of physical constraints to predict the criticality of defects in porous materials
论文作者
论文摘要
由于与直接数值模拟相关的高计算成本,多孔材料和结构中的压力预测具有挑战性。最近已经提出了基于卷积的神经网络(CNN)架构,作为替代物,以近似和推断这种多尺度模拟的解决方案。由于基于3D体素的CNN的高计算成本,这些方法通常仅限于2D问题。我们提出了一种基于图神经网络(GNN)的新型几何学习方法,该方法仅通过在2D表面上进行卷积来有效地解决三维问题。在我们先前使用基于像素的CNN的开发过程中,我们训练GNN自动将局部细尺度的应力校正添加到廉价计算的廉价计算的粗应力预测中。我们的方法是贝叶斯人,并产生应力场的密度,可以从中提取可信的间隔。作为第二种科学贡献,我们建议通过部署基于在线物理学的校正策略来提高网络的外推能力。具体而言,我们调节了我们概率预测的后验预测,以在推理阶段满足微观的部分平衡。这是使用集合卡尔曼算法来确保贝叶斯调节操作的障碍的。我们表明,这种创新的方法使我们能够减轻未校正GNN输出中观察到的不良偏差的影响,并提高预测的准确性。
Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as surrogates to approximate and extrapolate the solution of such multiscale simulations. These methodologies are usually limited to 2D problems due to the high computational cost of 3D voxel based CNNs. We propose a novel geometric learning approach based on a Graph Neural Network (GNN) that efficiently deals with three-dimensional problems by performing convolutions over 2D surfaces only. Following our previous developments using pixel-based CNN, we train the GNN to automatically add local fine-scale stress corrections to an inexpensively computed coarse stress prediction in the porous structure of interest. Our method is Bayesian and generates densities of stress fields, from which credible intervals may be extracted. As a second scientific contribution, we propose to improve the extrapolation ability of our network by deploying a strategy of online physics-based corrections. Specifically, we condition the posterior predictions of our probabilistic predictions to satisfy partial equilibrium at the microscale, at the inference stage. This is done using an Ensemble Kalman algorithm, to ensure tractability of the Bayesian conditioning operation. We show that this innovative methodology allows us to alleviate the effect of undesirable biases observed in the outputs of the uncorrected GNN, and improves the accuracy of the predictions in general.