This paper presents a probabilistic surrogate model for the accelerated design of electric vehicle battery enclosures with a focus on crash performance. The study integrates high-throughput finite element simulations and Gaussian Process Regression to develop a surrogate model that predicts crash parameters with high accuracy while providing uncertainty estimates. The model was trained using data generated from thermoforming and crash simulations over a range of material and process parameters. Validation against new simulation data demonstrated the model's predictive accuracy with mean absolute percentage errors within 8.08% for all output variables. Additionally, a Monte Carlo uncertainty propagation study revealed the impact of input variability on outputs. The results highlight the efficacy of the Gaussian Process Regression model in capturing complex relationships within the dataset, offering a robust and efficient tool for the design optimization of composite battery enclosures.

Bayesian optimization (BO) is a principled approach to molecular design tasks. In this paper we explain three pitfalls of BO which can cause poor empirical performance: an incorrect prior width, over-smoothing, and inadequate acquisition function maximization. We show that with these issues addressed, even a basic BO setup is able to achieve the highest overall performance on the PMO benchmark for molecule design (Gao et al, 2022). These results suggest that BO may benefit from more attention in the machine learning for molecules community.

Accurately estimating the probability of failure for safety-critical systems is important for certification. Estimation is often challenging due to high-dimensional input spaces, dangerous test scenarios, and computationally expensive simulators; thus, efficient estimation techniques are important to study. This work reframes the problem of black-box safety validation as a Bayesian optimization problem and introduces an algorithm, Bayesian safety validation, that iteratively fits a probabilistic surrogate model to efficiently predict failures. The algorithm is designed to search for failures, compute the most-likely failure, and estimate the failure probability over an operating domain using importance sampling. We introduce a set of three acquisition functions that focus on reducing uncertainty by covering the design space, optimizing the analytically derived failure boundaries, and sampling the predicted failure regions. Mainly concerned with systems that only output a binary indication of failure, we show that our method also works well in cases where more output information is available. Results show that Bayesian safety validation achieves a better estimate of the probability of failure using orders of magnitude fewer samples and performs well across various safety validation metrics. We demonstrate the algorithm on three test problems with access to ground truth and on a real-world safety-critical subsystem common in autonomous flight: a neural network-based runway detection system. This work is open sourced and currently being used to supplement the FAA certification process of the machine learning components for an autonomous cargo aircraft.

Given the current momentum and progress, ADS can be expected to continue to advance as variety of ADS products are going to become commercially available in the space of a decade (Chan, 2017). It is envisioned that automated driving technology will lead to a paradigm shift in transportation systems in terms of user experience, mode choices and business models. Nowadays, a greater number of industrialists are increasing their investments in self-driving cars technologies and, more generally, in the automotive sector. ADS research and an increasing number of industrial implementations have been catalyzed by the accumulated knowledge in vehicle dynamics in the wake of breakthroughs in computer vision caused by the advent of deep learning (Krizhevsky, Sutskever, and Hinton, 2012; Bojarski, Yeres, Choromanaska, Choromanski, Firner, Jackel, and Muller, 2017; Kocić, Jovičić, and Drndarević, 2019; Li, Yang, Qu, Cao, and Li, 2021a) and the availability of new sensor modalities such as lidar (Schwarz, 2010). Deep Learning (DL) has been widely used for the implementation of ADSs.

Bayesian Optimization is the state of the art technique for the optimization of black boxes, i.e., functions where we do not have access to their analytical expression nor its gradients, they are expensive to evaluate and its evaluation is noisy. The most popular application of bayesian optimization is the automatic hyperparameter tuning of machine learning algorithms, where we obtain the best configuration of machine learning algorithms by optimizing the estimation of the generalization error of these algorithms. Despite being applied with success, bayesian optimization methodologies also have hyperparameters that need to be configured such as the probabilistic surrogate model or the acquisition function used. A bad decision over the configuration of these hyperparameters implies obtaining bad quality results. Typically, these hyperparameters are tuned by making assumptions of the objective function that we want to evaluate but there are scenarios where we do not have any prior information about the objective function. In this paper, we propose a first attempt over automatic bayesian optimization by exploring several heuristics that automatically tune the acquisition function of bayesian optimization. We illustrate the effectiveness of these heurisitcs in a set of benchmark problems and a hyperparameter tuning problem of a machine learning algorithm.