相关论文: A Materials Map Integrating Experimental and Compu…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Computational materials science increasingly benefits from data management, automation, and algorithm-based decision-making for the simulation of material properties and behavior. Experimental materials science also changes rapidly by…

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…

The free energy of a system is central to many material models. Although free energy data is not generally found directly, its derivatives can be observed or calculated. In this work, we present an Integrable Deep Neural Network (IDNN) that…

Material attributes have been shown to provide a discriminative intermediate representation for recognizing materials, especially for the challenging task of recognition from local material appearance (i.e., regardless of object and scene…

For its robust predictive power (compared to pure physics-based models) and sample-efficient training (compared to pure deep learning models), physics-informed deep learning (PIDL), a paradigm hybridizing physics-based models and deep…

As scientific discovery becomes increasingly data-driven, software platforms are needed to efficiently organize and disseminate data from disparate sources. This is certainly the case in the field of materials science. For example,…

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…

Microstructure--property relationships are key to effective design of structural materials for advanced applications. Advances in computational methods enabled modeling microstructure-sensitive properties using 3D models (e.g., finite…

Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…

In the emerging field of mechanical metamaterials, using periodic lattice structures as a primary ingredient is relatively frequent. However, the choice of aperiodic lattices in these structures presents unique advantages regarding failure,…

Understanding structure-property relationships in complex materials requires integrating complementary measurements across multiple length scales. Here we propose an interpretable "multimodal" machine learning framework that unifies…

This article proposes a Mix Neural Network (MNN) based on CNN-FCNN for predicting magnetic loss of different materials. In traditional magnetic core loss models, empirical equations usually need to be regressed under the same external…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…