相关论文: Why Physics Still Matters: Improving Machine Learn…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Successful material selection is critical in designing and manufacturing products for design automation. Designers leverage their knowledge and experience to create high-quality designs by selecting the most appropriate materials through…

Physics-based models of dynamical systems are often used to study engineering and environmental systems. Despite their extensive use, these models have several well-known limitations due to simplified representations of the physical…

Predicting properties from coordinate-category data -- sets of vectors paired with categorical information -- is fundamental to computational science. In materials science, this challenge manifests as predicting properties like formation…

Metal additive manufacturing enables unprecedented design freedom and the production of customized, complex components. However, the rapid melting and solidification dynamics inherent to metal AM processes generate heterogeneous,…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

While machine learning (ML) has found multiple applications in photonics, traditional "black box" ML models typically require prohibitively large training data sets. Generation of such data, as well as the training processes themselves,…

Compared to physics-based computational manufacturing, data-driven models such as machine learning (ML) are alternative approaches to achieve smart manufacturing. However, the data-driven ML's "black box" nature has presented a challenge to…

We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…

Machine learning (ML) models have emerged as powerful tools for accelerating materials discovery and design by enabling accurate predictions of properties from compositional and structural data. These capabilities are vital for developing…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Advancements in digital automation for smart grids have led to the installation of measurement devices like phasor measurement units (PMUs), micro-PMUs ($\mu$-PMUs), and smart meters. However, a large amount of data collected by these…