Unveiling thermal stresses in RETaO4 (RE= Nd, Sm, Eu, Gd, Tb, Dy, Ho and Er) by first-principles calculations and finite element simulations
Thermal stress (σ) plays a critical role in regulating the stability and durability of thermal
barrier coatings (TBCs) during service. However, its measurements are limited due to …
barrier coatings (TBCs) during service. However, its measurements are limited due to …
Screening outstanding mechanical properties and low lattice thermal conductivity using global attention graph neural network
Mechanical and thermal properties of materials are extremely important for various
engineering and scientific fields such as energy conversion and energy storage. However …
engineering and scientific fields such as energy conversion and energy storage. However …
Tribological properties study and prediction of PTFE composites based on experiments and machine learning
The tribological properties of materials exhibit a complex and non-linear correlation under
varying operational conditions. Therefore, prioritizing a data-driven approach to predict …
varying operational conditions. Therefore, prioritizing a data-driven approach to predict …
A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance
Exploration of novel nonlinear optical (NLO) chalcogenides with high laser‐induced
damage thresholds (LIDT) is critical for mid‐infrared (mid‐IR) solid‐state laser applications …
damage thresholds (LIDT) is critical for mid‐infrared (mid‐IR) solid‐state laser applications …
Prediction methods for phonon transport properties of inorganic crystals: from traditional approaches to artificial intelligence
Y Wei, Z Liu, G Qin - Nanoscale Horizons, 2025 - pubs.rsc.org
In inorganic crystals, phonons are the elementary excitations describing the collective
atomic motions. The study of phonons plays an important role in terms of understanding …
atomic motions. The study of phonons plays an important role in terms of understanding …
SolPredictor: predicting solubility with residual gated graph neural network
Computational methods play a pivotal role in the pursuit of efficient drug discovery, enabling
the rapid assessment of compound properties before costly and time-consuming laboratory …
the rapid assessment of compound properties before costly and time-consuming laboratory …
High-throughput computational discovery of 3218 ultralow thermal conductivity and dynamically stable materials by dual machine learning models
Materials with ultralow lattice thermal conductivity (LTC) continue to be of great interest for
technologically important applications such as thermal insulators and thermoelectrics. We …
technologically important applications such as thermal insulators and thermoelectrics. We …
[HTML][HTML] Insights into One-Dimensional Thermoelectric Materials: A Concise Review of Nanowires and Nanotubes
This brief review covers the thermoelectric properties of one-dimensional materials, such as
nanowires and nanotubes. The highly localised peaks of the electronic density of states near …
nanowires and nanotubes. The highly localised peaks of the electronic density of states near …
High-throughput thermoelectric materials screening by deep convolutional neural network with fused orbital field matrix and composition descriptors
Thermoelectric materials harvest waste heat and convert it into reusable electricity.
Thermoelectrics are also widely used in inverse ways such as refrigerators and cooling …
Thermoelectrics are also widely used in inverse ways such as refrigerators and cooling …
BNM-CDGNN: Batch Normalization Multilayer Perceptron Crystal Distance Graph Neural Network for Excellent-Performance Crystal Property Prediction
K Meng, C Huang, Y Wang, Y Zhang, S Li… - Journal of Chemical …, 2023 - ACS Publications
Recently, in the field of crystal property prediction, the graph neural network (GNN) model
has made rapid progress. The GNN model can effectively capture high-dimensional crystal …
has made rapid progress. The GNN model can effectively capture high-dimensional crystal …