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The computational models for geophysical flows are computationally very expensive to employ in multi-query tasks such as data assimilation, uncertainty quantification, and hence surrogate models sought to alleviate the computational burden…

Genetic Algorithms (GAs) are used to solve search and optimization problems in which an optimal solution can be found using an iterative process with probabilistic and non-deterministic transitions. However, depending on the problem's…

Graph neural networks (GNNs) are a type of neural network capable of learning on graph-structured data. However, training GNNs on large-scale graphs is challenging due to iterative aggregations of high-dimensional features from neighboring…

Higher-order graph neural networks (HOGNNs) and the related architectures from Topological Deep Learning are an important class of GNN models that harness polyadic relations between vertices beyond plain edges. They have been used to…

The performance of deep neural networks (DNN) is very sensitive to the particular choice of hyper-parameters. To make it worse, the shape of the learning curve can be significantly affected when a technique like batchnorm is used. As a…

Graph neural networks (GNNs) are emerging for machine learning research on graph-structured data. GNNs achieve state-of-the-art performance on many tasks, but they face scalability challenges when it comes to real-world applications that…

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

Automated machine learning aims to automate the whole process of machine learning, including model configuration. In this paper, we focus on automated hyperparameter optimization (HPO) based on sequential model-based optimization (SMBO).…

We investigate a link between Graph Neural Networks (GNNs) and Quadratic Unconstrained Binary Optimization (QUBO) problems, laying the groundwork for GNNs to approximate solutions for these computationally challenging tasks. By analyzing…

Hyperparameter optimization (HPO) is crucial for strong performance of deep learning algorithms and real-world applications often impose some constraints, such as memory usage, or latency on top of the performance requirement. In this work,…

The study emphasizes the challenge of finding the optimal trade-off between bias and variance, especially as hyperparameter optimization increases in complexity. Through empirical analysis, three hyperparameter tuning algorithms…

We propose a method for learning the neural network architecture that based on Genetic Algorithm (GA). Our approach uses a genetic algorithm integrated with standard Stochastic Gradient Descent(SGD) which allows the sharing of weights…

Graph Neural Networks (GNNs) can predict the performance of an industrial design quickly and accurately and be used to optimize its shape effectively. However, to fully explore the shape space, one must often consider shapes deviating…

Zero-shot hyperparameter optimization (HPO) is a simple yet effective use of transfer learning for constructing a small list of hyperparameter (HP) configurations that complement each other. That is to say, for any given dataset, at least…

Challenges in natural sciences can often be phrased as optimization problems. Machine learning techniques have recently been applied to solve such problems. One example in chemistry is the design of tailor-made organic materials and…

The performance of any Machine Learning (ML) algorithm is impacted by the choice of its hyperparameters. As training and evaluating a ML algorithm is usually expensive, the hyperparameter optimization (HPO) method needs to be…

Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first…

While Graph Neural Networks (GNNs) excel on graph-structured data, their performance is fundamentally limited by the quality of the observed graph, which often contains noise, missing links, or structural properties misaligned with GNNs'…

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…

The Generative Adversarial Network (GAN) is a powerful and flexible tool that can generate high-fidelity synthesized data by learning. It has seen many applications in simulating events in High Energy Physics (HEP), including simulating…