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

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Machine-learning models in high-energy physics are often trained on simulated data, where fully simulated samples are computationally expensive while fast simulation provides large statistics at reduced realism. In this work, we…

In transfer learning, we wish to make inference about a target population when we have access to data both from the distribution itself, and from a different but related source distribution. We introduce a flexible framework for transfer…

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

Knowledge distillation has been proven to be effective in model acceleration and compression. It allows a small network to learn to generalize in the same way as a large network. Recent successes in pre-training suggest the effectiveness of…

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…

Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…

Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation,…

Transfer learning is fundamental for addressing problems in settings with little training data. While several transfer learning approaches have been proposed in 3D, unfortunately, these solutions typically operate on an entire 3D object or…

In this paper, we introduce a novel layer designed to be used as the output of pre-trained neural networks in the context of classification. Based on Associative Memories, this layer can help design Deep Neural Networks which support…

We propose a novel adaptive transfer learning framework, learning to transfer learn (L2TL), to improve performance on a target dataset by careful extraction of the related information from a source dataset. Our framework considers…

Transfer learning is widely used for training deep neural networks (DNN) for building a powerful representation. Even after the pre-trained model is adapted for the target task, the representation performance of the feature extractor is…

In this paper, we propose a machine learning model, which dynamically changes the features during training. Our main motivation is to update the model in a small content during the training process with replacing less descriptive features…

Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…

Image Representation learning via input reconstruction is a common technique in machine learning for generating representations that can be effectively utilized by arbitrary downstream tasks. A well-established approach is using…

Machine learning has recently been applied and deployed at several light source facilities in the domain of Accelerator Physics. We introduce an approach based on machine learning to produce a fast-executing model that predicts the…

Advanced microscopy and/or spectroscopy tools play indispensable role in nanoscience and nanotechnology research, as it provides rich information about the growth mechanism, chemical compositions, crystallography, and other important…

Data-driven methods -- such as machine learning and time series forecasting -- are widely used for sales forecasting in the food retail domain. However, for newly introduced products insufficient training data is available to train accurate…

Diffusion models have shown remarkable performance on many generative tasks. Despite recent success, most diffusion models are restricted in that they only allow linear transformation of the data distribution. In contrast, broader family of…