相关论文: Deep Learning and Crystal Plasticity: A Preconditi…

In this paper, a dataset of one-dimensional powder diffraction patterns was designed with new strategy to train Convolutional Neural Networks for predicting space groups. The diffraction pattern was calculated based on lattice parameters…

Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…

Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…

Predicting material properties base on micro structure of materials has long been a challenging problem. Recently many deep learning methods have been developed for material property prediction. In this study, we propose a crystal…

Pre-training is a widely used approach to develop models that are robust to distribution shifts. However, in practice, its effectiveness varies: fine-tuning a pre-trained model improves robustness significantly in some cases but not at all…

Deep learning is regarded as a promising solution for reversible steganography. There is an accelerating trend of representing a reversible steo-system by monolithic neural networks, which bypass intermediate operations in traditional…

Pre-trained deep image representations are useful for post-training tasks such as classification through transfer learning, image retrieval, and object detection. Data augmentations are a crucial aspect of pre-training robust…

The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…

In computational chemistry, crystal structure prediction (CSP) is an optimization problem that involves discovering the lowest energy stable crystal structure for a given chemical formula. This problem is challenging as it requires…

Pre-training a large transformer model on a massive amount of unlabeled data and fine-tuning it on labeled datasets for diverse downstream tasks has proven to be a successful strategy, for a variety of vision and natural language processing…

Predictive uncertainty-a model's self awareness regarding its accuracy on an input-is key for both building robust models via training interventions and for test-time applications such as selective classification. We propose a novel…

Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…

Microscopy images are crucial for life science research, allowing detailed inspection and characterization of cellular and tissue-level structures and functions. However, microscopy data are unavoidably affected by image degradations, such…

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…

Existing trajectory prediction methods exhibit significant performance degradation under distribution shifts during test time. Although test-time training techniques have been explored to enable adaptation, current approaches rely on an…

Machine learning algorithms have been available since the 1990s, but it is much more recently that they have come into use also in the physical sciences. While these algorithms have already proven to be useful in uncovering new properties…

In addition to the ongoing development, pre-salt carbonate reservoir characterization remains a challenge, primarily due to inherent geological particularities. These challenges stimulate the use of well-established technologies, such as…

We present a three-dimensional foundation model for polycrystalline materials based on a masked autoencoder trained via large-scale self-supervised learning. The model is pretrained on $100{,}000$ voxelized synthetic face-centered cubic…

Mechanical properties of tissue provide valuable information for identifying lesions. One approach to obtain quantitative estimates of elastic properties is shear wave elastography with optical coherence elastography (OCE). However, given…