AutoML and Hyperparameter Optimization

Methods for automatically exploring hyperparameters (learning rate, number of layers, kernel parameters, etc.) for CAE ML models. Algorithms such as Tree-structured Parzen Estimator (TPE) and BOHB are used.

Expressing this mathematically, it looks like this.

TPE acquisition function:

AutoML and hyperparameter optimization are important techniques aiming for the fusion of data-driven approaches and physics-based modeling. While computational cost is a major bottleneck in traditional CAE analysis, introducing AutoML and hyperparameter optimization can significantly improve the trade-off between computational efficiency and prediction accuracy. The mathematical foundation of this method is based on function approximation theory and statistical learning theory, with theoretical research focusing on guarantees of generalization performance and rigorous analysis of convergence. Particularly, dealing with the "curse of dimensionality" in high-dimensional input cases is a key practical challenge, and approaches like dimensionality reduction and leveraging sparsity are important.

It shows the basic mathematical framework for applying machine learning models to CAE.

The loss function in AI×CAE is composed as a weighted sum of a data-driven term and a physics constraint term:

Here, $\mathcal{L}_{\text{data}}$ is the squared error with observed data, $\mathcal{L}_{\text{physics}}$ is the residual of the governing equation, and $\mathcal{L}_{\text{reg}}$ is the regularization term. Adjusting the weight parameters $\lambda$ greatly affects learning stability and accuracy.

The biggest challenge for surrogate models is prediction accuracy outside the range of training data (extrapolation region). Incorporating physical laws can improve extrapolation performance, but complete guarantees are difficult.

When the dimension of the input parameter space is high, the required number of samples increases exponentially. Efficient sample placement through Active Learning or Latin Hypercube Sampling (LHS) is extremely important.

• The training data sufficiently represents the physics of the analysis target.
• The relationship between input parameters and output is smooth (if discontinuities exist, domain partitioning is necessary).
• Reducing computational cost is the main purpose; conventional solvers should be used in conjunction for final verification requiring high accuracy.
• If the quality of training data (mesh-converged, V&V completed) is insufficient, model reliability decreases.

Understanding the dimensionless parameters governing the physical phenomenon being analyzed is the foundation for appropriate model selection and parameter settings.

• Péclet number Pe: Relative importance of convection and diffusion. Pe >> 1 indicates convection-dominated (stabilization techniques required).
• Reynolds number Re: Ratio of inertial forces to viscous forces. A fundamental parameter for fluid problems.
• Biot number Bi: Ratio of internal conduction to surface convection. For Bi < 0.1, the lumped capacitance method is applicable.
• Courant number CFL: Indicator of numerical stability. For explicit methods, CFL ≤ 1 is required.

For order-of-magnitude estimation of analysis results, dimensional analysis based on Buckingham's Π theorem is effective. Using characteristic length $L$, characteristic velocity $U$, and characteristic time $T = L/U$, the order of each physical quantity is estimated beforehand to confirm the validity of the analysis results.

Choosing appropriate boundary conditions directly affects solution uniqueness and physical validity. Insufficient boundary conditions lead to an ill-posed problem, while excessive ones create contradictions.

Yeah, you're doing great! Actually getting your hands dirty is the best way to learn. If you have any questions, feel free to ask anytime.

Explains the numerical methods and algorithms for implementing AutoML and hyperparameter optimization.

As data preprocessing, normalization/standardization of input features is crucial. Since CAE data have vastly different scales for each physical quantity, appropriate selection of Min-Max normalization or Z-score normalization is necessary. For learning algorithm selection, appropriate methods should be chosen based on data volume, dimensionality, and degree of nonlinearity.

Implementation using the Python ecosystem (scikit-learn, PyTorch, TensorFlow) is common. Keys to implementation are learning acceleration via GPU parallelization, automatic hyperparameter tuning, and preventing overfitting via cross-validation. For efficient I/O processing of large-scale CAE data, using the HDF5 format is recommended.

It's important to use k-fold cross-validation, Leave-One-Out method, and holdout method appropriately for the purpose, and to evaluate prediction performance comprehensively using coefficient of determination R², RMSE, MAE, and maximum error.

Ensure code quality and experiment reproducibility by introducing version control (Git), automated testing (pytest), and CI/CD pipelines. Fixing dependency library versions (req