Message Passing Using the Cover Text as Secret Key

2012 ◽  
Author(s):  
Yu-Chen Shu ◽  
Wen-Liang Hwang ◽  
Dean Chou
Keyword(s):  
Message Passing ◽  
Secret Key

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

2019 ◽  
Author(s):  
Michael Withnall ◽  
Edvard Lindelöf ◽  
Ola Engkvist ◽  
Hongming Chen
Keyword(s):  
Message Passing ◽  
State Of The Art ◽  
A Priori ◽  
Model Performance ◽  
Learning Approaches ◽  
Physical Chemical ◽  
Chemical Descriptor ◽  
Derived Properties ◽  
Memory Schemes ◽  
Hyperparameter Selection

We introduce Attention and Edge Memory schemes to the existing Message Passing Neural Network framework for graph convolution, and benchmark our approaches against eight different physical-chemical and bioactivity datasets from the literature. We remove the need to introduce <i>a priori</i> knowledge of the task and chemical descriptor calculation by using only fundamental graph-derived properties. Our results consistently perform on-par with other state-of-the-art machine learning approaches, and set a new standard on sparse multi-task virtual screening targets. We also investigate model performance as a function of dataset preprocessing, and make some suggestions regarding hyperparameter selection.

PERBANDINGAN METODE MD4 DAN SHA 384 UNTUK MENDETEKSI ORISINALITAS CITRA DIGITAL

2019 ◽  
Vol 3 (1) ◽  
Author(s):  
Lemcia Hutajulu ◽  
Hery Sunandar ◽  
Imam Saputra
Keyword(s):  
Digital Image ◽  
Detrimental Effect ◽  
Digital Images ◽  
Computer Crime ◽  
The Other ◽  
Image Manipulation ◽  
The Internet ◽  
Secret Key

Cryptography is used to protect the contents of information from anyone except those who have the authority or secret key to open information that has been encoded. Along with the development of technology and computers, the increase in computer crime has also increased, especially in image manipulation. There are many ways that people use to manipulate images that have a detrimental effect on others. The originality of a digital image is the authenticity of the image in terms of colors, shapes, objects and information without the slightest change from the other party. Nowadays many digital images circulating on the internet have been manipulated and even images have been used for material fraud in the competition, so we need a method that can detect the image is genuine or fake. In this study, the authors used the MD4 and SHA-384 methods to detect the originality of digital images, by using this method an image of doubtful authenticity can be found out that the image is authentic or fake.Keywords: Originality, Image, MD4 and SHA-384

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