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The transition of the power grid requires new technologies and methodologies, which can only be developed and tested in simulations. Especially larger simulation setups with many levels of detail can become quite slow. Therefore, the number…
Planning, scheduling, and control typically constitute separate decision-making units within chemical companies. Traditionally, their integration is modelled sequentially, but recent efforts prioritize lower-level feasibility and…
One method to solve expensive black-box optimization problems is to use a surrogate model that approximates the objective based on previous observed evaluations. The surrogate, which is cheaper to evaluate, is optimized instead to find an…
Objective: Deep learning-based deformable image registration has achieved strong accuracy, but remains sensitive to variations in input image characteristics such as artifacts, field-of-view mismatch, or modality difference. We aim to…
Hyperparameter optimization aims to find the optimal hyperparameter configuration of a machine learning model, which provides the best performance on a validation dataset. Manual search usually leads to get stuck in a local hyperparameter…
Explainable AI is a crucial component for edge services, as it ensures reliable decision making based on complex AI models. Surrogate models are a prominent approach of XAI where human-interpretable models, such as a linear regression…
The present paper proposes a Bayesian framework for inverse problems that seamlessly integrates optimization and inversion to enable rapid surrogate modeling, accurate parameter inference, and rigorous uncertainty quantification. Bayesian…
The optimization of large-scale multibody systems is a numerically challenging task, in particular when considering multiple conflicting criteria at the same time. In this situation, we need to approximate the Pareto set of optimal…
We propose a novel method for gradient-based optimization of black-box simulators using differentiable local surrogate models. In fields such as physics and engineering, many processes are modeled with non-differentiable simulators with…
Decision-making in manufacturing often involves optimizing key process parameters using data collected from simulation experiments. Gaussian processes are widely used to surrogate the underlying system and guide optimization. Uncertainty…
Multitask learning is widely used in practice to train a low-resource target task by augmenting it with multiple related source tasks. Yet, naively combining all the source tasks with a target task does not always improve the prediction…
We create an data-efficient and accurate surrogate model for structure-property linkages of spinodoid metamaterials with only 75 data points -- far fewer than the several thousands used in prior works -- and demonstrate its use in…
With the development of artificial intelligence, simulation-based optimization problems, which present a significant challenge in the process systems engineering community, are increasingly being addressed with the surrogate-based…
Trial level surrogates are useful tools for improving the speed and cost effectiveness of trials, but surrogates that have not been properly evaluated can cause misleading results. The evaluation procedure is often contextual and depends on…
Selecting the optimal combination of a machine learning (ML) algorithm and its hyper-parameters is crucial for the development of high-performance ML systems. However, since the combination of ML algorithms and hyper-parameters is enormous,…
The term `surrogate modeling' in computational science and engineering refers to the development of computationally efficient approximations for expensive simulations, such as those arising from numerical solution of partial differential…
Recommendation models mainly deal with categorical variables, such as user/item ID and attributes. Besides the high-cardinality issue, the interactions among such categorical variables are usually long-tailed, with the head made up of…
Machine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and autonomous mobility. There also have been…
Surrogate markers are most commonly studied within the context of randomized clinical trials. However, the need for alternative outcomes extends beyond these settings and may be more pronounced in real-world public health and social science…
In real case applications within the virtual prototyping process, it is not always possible to reduce the complexity of the physical models and to obtain numerical models which can be solved quickly. Usually, every single numerical…