相关论文: UNATE: UNsupervised ATomic Embedding for crystal s…

Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…

Machine learning has become a crucial tool for predicting the properties of crystalline materials. However, existing methods primarily represent material information by constructing multi-edge graphs of crystal structures, often overlooking…

This manuscript presents a practical method for incorporating trained Neural Networks (NNs) into the Finite Element (FE) framework using a user material (UMAT) subroutine. The work exemplifies crystal plasticity, a complex inelastic…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

Unsupervised outlier detection is attractive because it eliminates the need for labeled data. Moreover, forming multi-model ensembles can improve detection robustness. However, composing an ensemble without labeled data is challenging.…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

Due to their ability to recognize complex patterns, neural networks can drive a paradigm shift in the analysis of materials science data. Here, we introduce ARISE, a crystal-structure identification method based on Bayesian deep learning.…

Accurate anatomical labeling of intracranial arteries is essential for cerebrovascular diagnosis and hemodynamic analysis but remains time-consuming and subject to interoperator variability. We present a deep learning-based framework for…

Attributed networks are ubiquitous since a network often comes with auxiliary attribute information e.g. a social network with user profiles. Attributed Network Embedding (ANE) has recently attracted considerable attention, which aims to…

Automated reasoning and theorem proving have recently become major challenges for machine learning. In other domains, representations that are able to abstract over unimportant transformations, such as abstraction over translations and…

Learning disentangled representation from any unlabelled data is a non-trivial problem. In this paper we propose Information Maximising Autoencoder (InfoAE) where the encoder learns powerful disentangled representation through maximizing…

I present a strategy for unsupervised manifold learning on local atomic environments in molecular simulations based on simple rotation- and permutation-invariant three-body features. These features are highly descriptive, generalize to…

In this paper, we propose Normality-Calibrated Autoencoder (NCAE), which can boost anomaly detection performance on the contaminated datasets without any prior information or explicit abnormal samples in the training phase. The NCAE…

Addressing performance degradation in 3D LiDAR semantic segmentation due to domain shifts (e.g., sensor type, geographical location) is crucial for autonomous systems, yet manual annotation of target data is prohibitive. This study…

Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a…

Semi-supervised segmentation tackles the scarcity of annotations by leveraging unlabeled data with a small amount of labeled data. A prominent way to utilize the unlabeled data is by consistency training which commonly uses a…

Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…

Recent advancements in graph neural networks (GNNs) have significantly enhanced the prediction of material properties by modeling crystal structures as graphs. However, GNNs often struggle to capture global structural characteristics, such…