相关论文: Multi-fidelity machine-learning with uncertainty q…

We propose a multi-fidelity Bayesian optimization (MF-BO) framework that integrates computational fluid dynamics (CFD) evaluations with Gaussian-process surrogates to efficiently navigate the accuracy-cost trade-off induced by mesh…

Graph-based neural networks and, specifically, message-passing neural networks (MPNNs) have shown great potential in predicting physical properties of solids. In this work, we train an MPNN to first classify materials through density…

High Nb-containing TiAl alloys exhibit exceptional high-temperature strength and room-temperature ductility, making them widely used in hot-section components of automotive and aerospace engines. However, the lack of accurate interatomic…

This study examines the application of machine learning algorithms, specifically the Random Forest regression model, to optimize the magnetocaloric effect in all-d-metal Heusler alloys. The model was trained using descriptors related to the…

Multifidelity machine learning (MFML) for quantum chemical (QC) properties has seen strong development in the recent years. The method has been shown to reduce the cost of generating training data for high-accuracy low-cost ML models. In…

Many science and engineering problems rely on expensive computational simulations, where a multi-fidelity approach can accelerate the exploration of a parameter space. We study efficient allocation of a simulation budget using a Gaussian…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…

Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…

When designing new materials, it is often necessary to design a material with specific desired properties. Unfortunately, as new design variables are added, the search space grows exponentially, which makes synthesizing and validating the…

This paper proposes a framework for multi-robot systems to perform simultaneous learning and coverage of a domain of interest characterized by an unknown and potentially time-varying density function. To overcome the limitations of Gaussian…

Gaussian process (GP) regression is a powerful probabilistic modeling technique with built-in uncertainty quantification. When one has access to multiple correlated simulations (tasks), it is common to fit a multitask GP (MTGP) surrogate…

Due to their cost, experiments for inertial confinement fusion (ICF) heavily rely on numerical simulations to guide design. As simulation technology progresses, so too can the fidelity of models used to plan for new experiments. However,…

The development of new manufacturing techniques such as 3D printing have enabled the creation of previously infeasible chemical reactor designs. Systematically optimizing the highly parameterized geometries involved in these new classes of…

Multi-fidelity (MF) methods are gaining popularity for enhancing surrogate modeling and design optimization by incorporating data from various low-fidelity (LF) models. While most existing MF methods assume a fixed dataset, adaptive…

This study presents a machine learning approach to predict the Curie temperature in binary alloys, specifically focusing on the Fe-Pt, Fe-Ni, Fe-Pd, and Co-Pt compounds within a concentration range of 10 to 90 atomic percent. The optimal…

Machine Learning (ML) potentials such as Gaussian Approximation Potential (GAP) have demonstrated impressive capabilities in mapping structure to properties across diverse systems. Here, we introduce a GAP model for low-dimensional Ni…

This work presents a scalable computational framework for optimal design under uncertainty with application to multi-material insulation components of building envelopes. The forward model consists of a multi-phase thermo-mechanical model…

Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…

Machine learning has significantly advanced the understanding and application of structural materials, with an increasing emphasis on integrating existing data and quantifying uncertainties in predictive modeling. This study presents a…