相关论文: Composition-property extrapolation for composition…

Wireless power transfer (WPT) with coupled resonators offers a promising solution for the seamless powering of electronic devices. Interactive design approaches that visualize the magnetic field and power transfer efficiency based on system…

Regression machine learning is widely applied to predict various materials. However, insufficient materials data usually leads to a poor performance. Here, we develop a new voting data-driven method that could generally improve the…

Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical…

Compositionality is a key aspect of human intelligence, essential for reasoning and generalization. While transformer-based models have become the de facto standard for many language modeling tasks, little is known about how they represent…

The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability…

Acoustic word embeddings are typically created by training a pooling function using pairs of word-like units. For unsupervised systems, these are mined using k-nearest neighbor (KNN) search, which is slow. Recently, mean-pooled…

The extraction of parton distribution functions (PDFs) from experimental or lattice QCD data is an ill-posed inverse problem, where regularization strongly impacts both systematic uncertainties and the reliability of the results. We study a…

Data-driven constitutive modeling is an emerging field in computational solid mechanics with the prospect of significantly relieving the computational costs of hierarchical computational methods. Traditionally, these surrogates have been…

Recently, a Gaussian Process Regression - neural network (GPRNN) hybrid machine learning method was proposed, which is based on additive-kernel GPR in redundant coordinates constructed by rules [J. Phys. Chem. A 127 (2023) 7823]. The method…

We propose a new forecasting method for predicting load demand and generation scheduling. Accurate week-long forecasting of load demand and optimal power generation is critical for efficient operation of power grid systems. In this work, we…

Gaussian process (GP) predictors are an important component of many Bayesian approaches to machine learning. However, even a straightforward implementation of Gaussian process regression (GPR) requires O(n^2) space and O(n^3) time for a…

We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…

We develop a mixture model for transition density approximation, together with soft model selection, in the presence of noisy and heterogeneous nonlinear dynamics. Our model builds on the Gaussian mixture transition distribution (MTD) model…

Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…

Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*, AgNa,…

Probabilistic models are often used to make predictions in regions of the data space where no observations are available, but it is not always clear whether such predictions are well-informed by previously seen data. In this paper, we…

Foundation models are at the forefront of an increasing number of critical applications. In regards to technologies such as additive manufacturing (AM), these models have the potential to dramatically accelerate process optimization and, in…

In this paper, we apply the practical GADI-HS iteration as a smoother in algebraic multigrid (AMG) method for solving second-order non-selfadjoint elliptic problem. Additionally, we prove the convergence of the derived algorithm and…

When designing materials to optimize certain properties, there are often many possible configurations of designs that need to be explored. For example, the materials' composition of elements will affect properties such as strength or…

Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (covariance) with respect to molecular rotation. If the…