相关论文: Improving neural network predictions of material p…

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…

In most applications of utilizing neural networks for mathematical optimization, a dedicated model is trained for each specific optimization objective. However, in many scenarios, several distinct yet correlated objectives or tasks often…

Transfer learning from natural image datasets, particularly ImageNet, using standard large models and corresponding pretrained weights has become a de-facto method for deep learning applications to medical imaging. However, there are…

One desired capability for machines is the ability to transfer their knowledge of one domain to another where data is (usually) scarce. Despite ample adaptation of transfer learning in various deep learning applications, we yet do not…

The growing use of Machine Learning has produced significant advances in many fields. For image-based tasks, however, the use of deep learning remains challenging in small datasets. In this article, we review, evaluate and compare the…

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption…

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Transfer learning has gained significant attention in recent deep learning research due to its ability to accelerate convergence and enhance performance on new tasks. However, its success is often contingent on the similarity between source…

Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…

Transfer learning for partial differential equations (PDEs) is to develop a pre-trained neural network that can be used to solve a wide class of PDEs. Existing transfer learning approaches require much information of the target PDEs such as…

Machine learning requires exuberant amounts of data and computation. Also, models require equally excessive growth in the number of parameters. It is, therefore, sensible to look for technologies that reduce these demands on resources.…

Training deep neural networks (DNNs) is computationally expensive, which is problematic especially when performing duplicated or similar training runs in model ensemble or fine-tuning pre-trained models, for example. Once we have trained…

Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

Transfer learning is one of the subjects undergoing intense study in the area of machine learning. In object recognition and object detection there are known experiments for the transferability of parameters, but not for neural networks…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Deep neural networks have excelled on a wide range of problems, from vision to language and game playing. Neural networks very gradually incorporate information into weights as they process data, requiring very low learning rates. If the…

Due to their high degree of expressiveness, neural networks have recently been used as surrogate models for mapping inputs of an engineering system to outputs of interest. Once trained, neural networks are computationally inexpensive to…

In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…