Related papers: High-dimensional Bayesian Optimization of Hyperpar…

Recent advances have extended the scope of Bayesian optimization (BO) to expensive-to-evaluate black-box functions with dozens of dimensions, aspiring to unlock impactful applications, for example, in the life sciences, neural architecture…

We have used Bayesian Optimisation (BO) to find hyper-parameters in an existing biologically plausible population neural network. The 8-dimensional optimal hyper-parameter combination should be such that the network dynamics simulate the…

Bayesian optimization (BO) is a sample efficient approach to automatically tune the hyperparameters of machine learning models. In practice, one frequently has to solve similar hyperparameter tuning problems sequentially. For example, one…

Bayesian Optimization (BO) is a powerful tool for optimizing complex non-linear systems. However, its performance degrades in high-dimensional problems with tightly coupled parameters and highly asymmetric objective landscapes, where…

Despite their dominance in vision and language, deep neural networks often underperform relative to tree-based models on tabular data. To bridge this gap, we incorporate five key inductive biases into deep learning: robustness to irrelevant…

Gaussian processes are the model of choice in Bayesian optimization and active learning. Yet, they are highly dependent on cleverly chosen hyperparameters to reach their full potential, and little effort is devoted to finding good…

In this work, we benchmark three leading Machine Learning (ML) frameworks-MODNet, CrabNet, and a random forest model based on Magpie feature-for predicting properties of battery electrode materials using the Materials Project Battery…

Bayesian optimization techniques have been successfully applied to robotics, planning, sensor placement, recommendation, advertising, intelligent user interfaces and automatic algorithm configuration. Despite these successes, the approach…

Physics-informed dynamical system models form critical components of digital twins of the built environment. These digital twins enable the design of energy-efficient infrastructure, but must be properly calibrated to accurately reflect…

Bayesian optimization (BO) is a model-based approach to sequentially optimize expensive black-box functions, such as the validation error of a deep neural network with respect to its hyperparameters. In many real-world scenarios, the…

We develop a new computational framework to solve sequential Bayesian optimal experimental design (SBOED) problems constrained by large-scale partial differential equations with infinite-dimensional random parameters. We propose an adaptive…

Pruning is a promising approach to compress deep learning models in order to deploy them on resource-constrained edge devices. However, many existing pruning solutions are based on unstructured pruning, which yields models that cannot…

When training large models on limited data, avoiding overfitting is paramount. Common grid search or smarter search methods rely on expensive separate runs for each candidate hyperparameter, while carving out a validation set that reduces…

Bayesian optimization is known to be difficult to scale to high dimensions, because the acquisition step requires solving a non-convex optimization problem in the same search space. In order to scale the method and keep its benefits, we…

Bayesian optimization is a broadly applied methodology to optimize the expensive black-box function. Despite its success, it still faces the challenge from the high-dimensional search space. To alleviate this problem, we propose a novel…

X-ray absorption spectroscopy (XAS) is a well-established method for in-depth characterization of the electronic structure due to its sensitivity to the local coordination and electronic states of the active ions. In practice hundreds of…

The tuning of hyperparameters becomes increasingly important as machine learning (ML) models have been extensively applied in data mining applications. Among various approaches, Bayesian optimization (BO) is a successful methodology to tune…

Bayesian Optimization (BO) has shown significant success in tackling expensive low-dimensional black-box optimization problems. Many optimization problems of interest are high-dimensional, and scaling BO to such settings remains an…

Bayesian Optimization (BO) is a widely used approach for blackbox optimization that leverages a Gaussian process (GP) model and an acquisition function to guide future sampling. While effective in low-dimensional settings, BO faces…

Recently, deep convolutional neural network (CNN) have been widely used in image restoration and obtained great success. However, most of existing methods are limited to local receptive field and equal treatment of different types of…