相关论文: Transfer Learning for Deep Learning-based Predicti…

As an integral part of contemporary manufacturing, monitoring systems obtain valuable information during machining to oversee the condition of both the process and the machine. Recently, diverse algorithms have been employed to detect tool…

We study a generalization performance of the machine learning (ML) model to predict the atomic forces within the density functional theory (DFT). The targets are the Si and Ge single component systems in the liquid state. To train the…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

The advent of computational material sciences has paved the way for data-driven approaches for modeling and fabrication of materials. The prediction of properties like the glass-forming ability (GFA) by using the variation in alloy…

Many machine learning and data mining algorithms rely on the assumption that the training and testing data share the same feature space and distribution. However, this assumption may not always hold. For instance, there are situations where…

Transfer learning involves taking information and insight from one problem domain and applying it to a new problem domain. Although widely used in practice, theory for transfer learning remains less well-developed. To address this, we prove…

Most environmental data come from a minority of well-monitored sites. An ongoing challenge in the environmental sciences is transferring knowledge from monitored sites to unmonitored sites. Here, we demonstrate a novel transfer learning…

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient,…

Deep learning has been the answer to many machine learning problems during the past two decades. However, it comes with two major constraints: dependency on extensive labeled data and training costs. Transfer learning in deep learning,…

Deep learning is having a tremendous impact in many areas of computer science and engineering. Motivated by this success, deep neural networks are attracting an increasing attention in many other disciplines, including physical sciences. In…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…

Machine-learning models in high-energy physics are often trained on simulated data, where fully simulated samples are computationally expensive while fast simulation provides large statistics at reduced realism. In this work, we…

While machine learning (ML) has shown increasing effectiveness in optimizing materials properties under known physics, its application in challenging conventional wisdom and discovering new physics still remains challenging due to its…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Transfer learning increasingly becomes an important tool in handling data scarcity often encountered in machine learning. In the application of high-throughput thickness as a downstream process of the high-throughput optimization of…

Distance metric learning (DML) aims to find an appropriate way to reveal the underlying data relationship. It is critical in many machine learning, pattern recognition and data mining algorithms, and usually require large amount of label…

The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this…

Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…

Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…

Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…