Related papers: Physics-informed Bayesian Optimization for Quantit…
X-ray absorption spectroscopy (XAS) is a leading technique for understanding structural changes in advanced battery materials such as lithium-excess cathodes. However, extracting critical information like oxidation states from the…
In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM…
The performance of deep (reinforcement) learning systems crucially depends on the choice of hyperparameters. Their tuning is notoriously expensive, typically requiring an iterative training process to run for numerous steps to convergence.…
Existing high-dimensional Bayesian optimization (BO) methods aim to overcome the curse of dimensionality by carefully encoding structural assumptions, from locality to sparsity to smoothness, into the optimization procedure. Surprisingly,…
Low-energy electron diffraction (LEED) is a cornerstone technique for determining surface atomic structures[heldStructureDeterminationLowenergy2025], yet the quantitative analysis of electron diffraction intensity as a function of incident…
In the context of digital twins, structural health monitoring (SHM) constitutes the backbone of condition-based maintenance, facilitating the interconnection between virtual and physical assets. Guided wave propagation (GWP) is commonly…
Biofilm growth and transport in confined systems frequently occur in natural and engineered systems. Designing customizable engineered porous materials for controllable biofilm transportation properties could significantly improve the rapid…
We present a physics-informed Bayesian optimization (PIBO) with a concise modification to its acquisition function to incorporate the physical prior knowledge. Specifically, this method multiplies the expected improvement (EI) by a weight…
Bayesian optimization (BO) has become an effective approach for black-box function optimization problems when function evaluations are expensive and the optimum can be achieved within a relatively small number of queries. However, many…
This paper develops a Hierarchical Bayesian Modeling (HBM) framework for uncertainty quantification of Finite Element (FE) models based on modal information. This framework uses an existing Fast Fourier Transform (FFT) approach to identify…
Controlling crystalline material defects is crucial, as they affect properties of the material that may be detrimental or beneficial for the final performance of a device. Defect analysis on the sub-nanometer scale is enabled by…
Bayesian Optimization (BO) is a key methodology for accelerating molecular discovery by estimating the mapping from molecules to their properties while seeking the optimal candidate. Typically, BO iteratively updates a probabilistic…
Bayesian optimization (BO) has shown impressive results in a variety of applications within low-to-moderate dimensional Euclidean spaces. However, extending BO to high-dimensional settings remains a significant challenge. We address this…
Cryo-Electron Microscopy (Cryo-EM) is a Nobel prize-winning technology for determining the 3D structure of particles at near-atomic resolution. A fundamental step in the recovering of the 3D single-particle structure is to align its 2D…
Bayesian optimization (BO) is a popular methodology to tune the hyperparameters of expensive black-box functions. Traditionally, BO focuses on a single task at a time and is not designed to leverage information from related functions, such…
Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering (ICME) toolboxes that relates microstructures to homogenized materials properties and establishes the…
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…
Bayesian optimization (BO) is a powerful and data-efficient method for iterative materials discovery and design, particularly valuable when prior knowledge is limited, underlying functional relationships are complex or unknown, and the cost…
Transmission electron microscopy (TEM) is a potent technique for the determination of three-dimensional atomic scale structure of samples in structural biology and materials science. In structural biology, three-dimensional structures of…
Modern electron tomography has progressed to higher resolution at lower doses by leveraging compressed sensing methods that minimize total variation (TV). However, these sparsity-emphasized reconstruction algorithms introduce tunable…