相关论文: Transferable 3D Convolutional Neural Networks for …

Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the…

Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal…

The elastic properties of materials derive from their electronic and atomic nature. However, simulating bulk materials fully at these scales is not feasible, so that typically homogenized continuum descriptions are used instead. A seamless…

In the present work, 3D convolutional neural networks (CNNs) are trained to link random heterogeneous, two-phase materials of arbitrary phase fractions to their elastic macroscale stiffness thus replacing explicit homogenization…

Recently, outstanding identification rates in image classification tasks were achieved by convolutional neural networks (CNNs). to use such skills, selective CNNs trained on a dataset of well-known images of metal surface defects captured…

Topology optimization is computationally demanding that requires the assembly and solution to a finite element problem for each material distribution hypothesis. As a complementary alternative to the traditional physics-based topology…

Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex…

Seeking effective neural networks is a critical and practical field in deep learning. Besides designing the depth, type of convolution, normalization, and nonlinearities, the topological connectivity of neural networks is also important.…

Currently, many theoretical as well as practically relevant questions towards the transferability and robustness of Convolutional Neural Networks (CNNs) remain unsolved. While ongoing research efforts are engaging these problems from…

This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters (<81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost…

The emergent multi-principal element alloys (MPEAs) provide a vast compositional space to search for novel materials for technological advances. However, how to efficiently identify optimal compositions from such a large design space for…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

Convolutional neural networks (CNN's) are powerful and widely used tools. However, their interpretability is far from ideal. One such shortcoming is the difficulty of deducing a network's ability to generalize to unseen data. We use…

We show that deep convolutional neural networks (CNN) can massively outperform traditional densely-connected neural networks (both deep or shallow) in predicting eigenvalue problems in mechanics. In this sense, we strike out in a new…

The three-dimensional (3D) geological models are the typical and key data source in the 3D mineral prospecitivity modeling. Identifying prospectivity-informative predictor variables from the 3D geological models is a challenging and tedious…

Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models…

For successful applications of machine learning in materials informatics, it is necessary to overcome the inaccuracy of predictions ascribed to insufficient amount of data. In this study, we propose a transfer learning using a crystal graph…

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this…

The hydrogen trapping behaviour of metallic alloys is generally characterised using Thermal Desorption Spectroscopy (TDS). However, as an indirect method, extracting key parameters (trap binding energies and densities) remains a significant…