相关论文: Targeted materials discovery using Bayesian algori…

Algorithmic materials discovery is a multi-disciplinary domain that integrates insights from specialists in alloy design, synthesis, characterization, experimental methodologies, computational modeling, and optimization. Central to this…

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…

In applications such as molecule design or drug discovery, it is desirable to have an algorithm which recommends new candidate molecules based on the results of past tests. These molecules first need to be synthesized and then tested for…

A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify…

We are often interested in identifying the feasible subset of a decision space under multiple constraints to permit effective design exploration. If determining feasibility required computationally expensive simulations, the cost of…

Matrix completion aims to predict missing elements in a partially observed data matrix which in typical applications, such as collaborative filtering, is large and extremely sparsely observed. A standard solution is matrix factorization,…

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often non-differentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition…

Optimal design facilitates intelligent data collection. In this paper, we introduce a fully Bayesian design approach for spatial processes with complex covariance structures, like those typically exhibited in natural ecosystems. Coordinate…

Electron ptychography provides new opportunities to resolve atomic structures with deep sub-angstrom spatial resolution and studying electron-beam sensitive materials with high dose efficiency. In practice, obtaining accurate ptychography…

Accurate material retrieval is critical for creating realistic 3D assets. Existing methods rely on datasets that capture shape-invariant and lighting-varied representations of materials, which are scarce and face challenges due to limited…

Bayesian optimization (BO) is a successful methodology to optimize black-box functions that are expensive to evaluate. While traditional methods optimize each black-box function in isolation, there has been recent interest in speeding up BO…

Multi fidelity Bayesian optimization (MFBO) leverages experimental and or computational data of varying quality and resource cost to optimize towards desired maxima cost effectively. This approach is particularly attractive for chemical…

We have developed a Bayesian optimization (BO) workflow that integrates intra-step noise optimization into automated experimental cycles. Traditional BO approaches in automated experiments focus on optimizing experimental trajectories but…

The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast, nonlinear design spaces while judiciously allocating limited evaluation resources. We present a cost-aware,…

A class of algorithms for the solution of discrete material optimization problems in electromagnetic applications is discussed. The idea behind the algorithm is similar to that of the sequential programming. However, in each major iteration…

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…

Bayesian optimal experiments that maximize the information gained from collected data are critical to efficiently identify behavioral models. We extend a seminal method for designing Bayesian optimal experiments by introducing two…

Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…

Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based optimization approaches typically require…

In this study, we evaluate several classifiers and focus on selecting a minimal set of appropriate material features. Our objective is to propose and discuss general strategies for reducing the number of descriptors required for material…