Atomistic Line Graph Neural Network for improved materials property predictions

نویسندگان

چکیده

Abstract Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models predictions are based on atomic distance information, they do not explicitly incorporate bond angles, which critical distinguishing many structures. Furthermore, properties known be sensitive slight changes in angles. We present an Atomistic Line Neural Network (ALIGNN), a architecture that performs message passing both the interatomic graph its line corresponding demonstrate angle information can efficiently included, leading improved multiple prediction tasks. ALIGNN predicting 52 solid-state molecular available JARVIS-DFT, Materials project, QM9 databases. outperform some previously reported tasks better or comparable model training speed.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

AN IMPROVED CONTROLLED CHAOTIC NEURAL NETWORK FOR PATTERN RECOGNITION

A sigmoid function is necessary for creation a chaotic neural network (CNN). In this paper, a new function for CNN is proposed that it can increase the speed of convergence. In the proposed method, we use a novel signal for controlling chaos. Both the theory analysis and computer simulation results show that the performance of CNN can be improved remarkably by using our method. By means of this...

متن کامل

Accelerating materials property predictions using machine learning

The materials discovery process can be significantly expedited and simplified if we can learn effectively from available knowledge and data. In the present contribution, we show that efficient and accurate prediction of a diverse set of properties of material systems is possible by employing machine (or statistical) learning methods trained on quantum mechanical computations in combination with...

متن کامل

Combining neural network predictions for medical diagnosis

We present our results from combining the predictions of an ensemble of neural networks for the diagnosis of hepatobiliary disorders. To improve the accuracy of the diagnosis, we train the second level networks using the outputs of the first level networks as input data. The second level networks achieve an accuracy that is higher than that of the individual networks in the first level. Compare...

متن کامل

an improved controlled chaotic neural network for pattern recognition

a sigmoid function is necessary for creation a chaotic neural network (cnn). in this paper, a new function for cnn is proposed that it can increase the speed of convergence. in the proposed method, we use a novel signal for controlling chaos. both the theory analysis and computer simulation results show that the performance of cnn can be improved remarkably by using our method. by means of this...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: npj computational materials

سال: 2021

ISSN: ['2057-3960']

DOI: https://doi.org/10.1038/s41524-021-00650-1