A graph-convolutional neural network model for the prediction of chemical reactivity
نویسندگان
چکیده
منابع مشابه
investigating the feasibility of a proposed model for geometric design of deployable arch structures
deployable scissor type structures are composed of the so-called scissor-like elements (sles), which are connected to each other at an intermediate point through a pivotal connection and allow them to be folded into a compact bundle for storage or transport. several sles are connected to each other in order to form units with regular polygonal plan views. the sides and radii of the polygons are...
A Radon-based Convolutional Neural Network for Medical Image Retrieval
Image classification and retrieval systems have gained more attention because of easier access to high-tech medical imaging. However, the lack of availability of large-scaled balanced labelled data in medicine is still a challenge. Simplicity, practicality, efficiency, and effectiveness are the main targets in medical domain. To achieve these goals, Radon transformation, which is a well-known t...
متن کاملGraph Based Convolutional Neural Network
In this paper we present a method for the application of Convolutional Neural Network (CNN) operators for use in domains which exhibit irregular spatial geometry by use of the spectral domain of a graph Laplacian, Figure 1. This allows learning of localized features in irregular domains by defining neighborhood relationships as edge weights between vertices in graph G. By formulating the domain...
متن کاملTensor graph convolutional neural network
In this paper, we propose a novel tensor graph convolutional neural network (TGCNN) to conduct convolution on factorizable graphs, for which here two types of problems are focused, one is sequential dynamic graphs and the other is cross-attribute graphs. Especially, we propose a graph preserving layer to memorize salient nodes of those factorized subgraphs, i.e. cross graph convolution and grap...
متن کاملthe use of appropriate madm model for ranking the vendors of mci equipments using fuzzy approach
abstract nowadays, the science of decision making has been paid to more attention due to the complexity of the problems of suppliers selection. as known, one of the efficient tools in economic and human resources development is the extension of communication networks in developing countries. so, the proper selection of suppliers of tc equipments is of concern very much. in this study, a ...
15 صفحه اولذخیره 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: Chemical Science
سال: 2019
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c8sc04228d