scholarly journals Inverse design of glass structure with deep graph neural networks

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Qi Wang ◽  
Longfei Zhang
Keyword(s):  
Neural Networks ◽  
Monte Carlo ◽  
Configuration Space ◽  
Glass Structure ◽  
Stable State ◽  
Specific Property ◽  
Inverse Design ◽  
Data Driven ◽  
Common Belief ◽  
Graph Neural Networks

AbstractDirectly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and property, such inverse design is dauntingly hard for glasses. Here, combining two cutting-edge techniques, graph neural networks and swap Monte Carlo, we develop a data-driven, property-oriented inverse design route that managed to improve the plastic resistance of Cu-Zr metallic glasses in a controllable way. Swap Monte Carlo, as a sampler, effectively explores the glass landscape, and graph neural networks, with high regression accuracy in predicting the plastic resistance, serves as a decider to guide the search in configuration space. Via an unconventional strengthening mechanism, a geometrically ultra-stable yet energetically meta-stable state is unraveled, contrary to the common belief that the higher the energy, the lower the plastic resistance. This demonstrates a vast configuration space that can be easily overlooked by conventional atomistic simulations. The data-driven techniques, structural search methods and optimization algorithms consolidate to form a toolbox, paving a new way to the design of glassy materials.

Data-Driven Time Series Forecasting for Social Studies Using Spatio-Temporal Graph Neural Networks

2021 ◽  
Author(s):  
Yi-Fan Li ◽  
Bo Dong ◽  
Latifur Khan ◽  
Bhavani Thuraisingham ◽  
Patrick T. Brandt ◽  
...  
Keyword(s):  
Neural Networks ◽  
Time Series ◽  
Social Studies ◽  
Time Series Forecasting ◽  
Data Driven ◽  
Temporal Graph ◽  
Spatio Temporal ◽  
Graph Neural Networks

Issues in Bayesian Analysis of Neural Network Models

1998 ◽  
Vol 10 (3) ◽  
pp. 749-770 ◽  
Author(s):  
Peter Müller ◽  
David Rios Insua
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Monte Carlo ◽  
Markov Chain ◽  
Markov Chain Monte Carlo ◽  
Bayesian Analysis ◽  
Network Models ◽  
Feedforward Neural Networks ◽  
Data Driven ◽  
Neural Network Models

Stemming from work by Buntine and Weigend (1991) and MacKay (1992), there is a growing interest in Bayesian analysis of neural network models. Although conceptually simple, this problem is computationally involved. We suggest a very efficient Markov chain Monte Carlo scheme for inference and prediction with fixed-architecture feedforward neural networks. The scheme is then extended to the variable architecture case, providing a data-driven procedure to identify sensible architectures.

scholarly journals Uncertainty-aware prediction of chemical reaction yields with graph neural networks

2022 ◽  
Vol 14 (1) ◽  
Author(s):  
Youngchun Kwon ◽  
Dongseon Lee ◽  
Youn-Suk Choi ◽  
Seokho Kang
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Uncertainty Quantification ◽  
Chemical Reaction ◽  
Predictive Distribution ◽  
Data Driven ◽  
Permutation Invariance ◽  
Molecular Graphs ◽  
Benchmark Datasets ◽  
Graph Neural Networks

AbstractIn this paper, we present a data-driven method for the uncertainty-aware prediction of chemical reaction yields. The reactants and products in a chemical reaction are represented as a set of molecular graphs. The predictive distribution of the yield is modeled as a graph neural network that directly processes a set of graphs with permutation invariance. Uncertainty-aware learning and inference are applied to the model to make accurate predictions and to evaluate their uncertainty. We demonstrate the effectiveness of the proposed method on benchmark datasets with various settings. Compared to the existing methods, the proposed method improves the prediction and uncertainty quantification performance in most settings.

Learning from Substitutable and Complementary Relations for Graph-based Sequential Product Recommendation

2022 ◽  
Vol 40 (2) ◽  
pp. 1-28
Author(s):  
Wei Zhang ◽  
Zeyuan Chen ◽  
Hongyuan Zha ◽  
Jianyong Wang
Keyword(s):  
Neural Networks ◽  
Data Driven ◽  
Seamless Integration ◽  
Specific Product ◽  
Product Recommendation ◽  
Target User ◽  
Complementary Graph ◽  
Sequential Product ◽  
Graph Neural Networks ◽  
Public Datasets

Sequential product recommendation, aiming at predicting the products that a target user will interact with soon, has become a hotspot topic. Most of the sequential recommendation models focus on learning from users’ interacted product sequences in a purely data-driven manner. However, they largely overlook the knowledgeable substitutable and complementary relations between products. To address this issue, we propose a novel Substitutable and Complementary Graph-based Sequential Product Recommendation model, namely, SCG-SPRe. The innovations of SCG-SPRe lie in its two main modules: (1) The module of interactive graph neural networks jointly encodes the high-order product correlations in the substitutable graph and the complementary graph into two types of relation-specific product representations. (2) The module of kernel-enhanced transformer networks adaptively fuses multiple temporal kernels to characterize the unique temporal patterns between a candidate product to be recommended and any interacted product in a target behavior sequence. Thanks to the seamless integration of the two modules, SCG-SPRe obtains candidate-dependent user representations for different candidate products to compute the corresponding ranking scores. We conduct extensive experiments on three public datasets, demonstrating SCG-SPRe is superior to competitive sequential recommendation baselines and validating the benefits of explicitly modeling the product-product relations.

Graph Neural Networks for Prediction of Fuel Ignition Quality

2020 ◽  
Author(s):  
Artur Schweidtmann ◽  
Jan Rittig ◽  
Andrea König ◽  
Martin Grohe ◽  
Alexander Mitsos ◽  
...  
Keyword(s):  
Neural Networks ◽  
Octane Number ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Graph Representation ◽  
Structure Property ◽  
Oxygenated Hydrocarbons ◽  
Physico Chemical ◽  
Ignition Quality ◽  
Graph Neural Networks

<div>Prediction of combustion-related properties of (oxygenated) hydrocarbons is an important and challenging task for which quantitative structure-property relationship (QSPR) models are frequently employed. Recently, a machine learning method, graph neural networks (GNNs), has shown promising results for the prediction of structure-property relationships. GNNs utilize a graph representation of molecules, where atoms correspond to nodes and bonds to edges containing information about the molecular structure. More specifically, GNNs learn physico-chemical properties as a function of the molecular graph in a supervised learning setup using a backpropagation algorithm. This end-to-end learning approach eliminates the need for selection of molecular descriptors or structural groups, as it learns optimal fingerprints through graph convolutions and maps the fingerprints to the physico-chemical properties by deep learning. We develop GNN models for predicting three fuel ignition quality indicators, i.e., the derived cetane number (DCN), the research octane number (RON), and the motor octane number (MON), of oxygenated and non-oxygenated hydrocarbons. In light of limited experimental data in the order of hundreds, we propose a combination of multi-task learning, transfer learning, and ensemble learning. The results show competitive performance of the proposed GNN approach compared to state-of-the-art QSPR models making it a promising field for future research. The prediction tool is available via a web front-end at www.avt.rwth-aachen.de/gnn.</div>

Conversational Emotion Recognition Using Self-Attention Mechanisms and Graph Neural Networks

2020 ◽  
Author(s):  
Zheng Lian ◽  
Jianhua Tao ◽  
Bin Liu ◽  
Jian Huang ◽  
Zhanlei Yang ◽  
...  
Keyword(s):  
Neural Networks ◽  
Emotion Recognition ◽  
Graph Neural Networks

scholarly journals Towards computer-aided severity assessment via deep neural networks for geographic and opacity extent scoring of SARS-CoV-2 chest X-rays

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
A. Wong ◽  
Z. Q. Lin ◽  
L. Wang ◽  
A. G. Chung ◽  
B. Shen ◽  
...  
Keyword(s):  
Neural Networks ◽  
Monte Carlo ◽  
Lung Disease ◽  
Disease Severity ◽  
Deep Neural Networks ◽  
Cross Validation ◽  
X Rays ◽  
Computer Aided ◽  
Monte Carlo Cross Validation ◽  
Validation Experiments

AbstractA critical step in effective care and treatment planning for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the cause for the coronavirus disease 2019 (COVID-19) pandemic, is the assessment of the severity of disease progression. Chest x-rays (CXRs) are often used to assess SARS-CoV-2 severity, with two important assessment metrics being extent of lung involvement and degree of opacity. In this proof-of-concept study, we assess the feasibility of computer-aided scoring of CXRs of SARS-CoV-2 lung disease severity using a deep learning system. Data consisted of 396 CXRs from SARS-CoV-2 positive patient cases. Geographic extent and opacity extent were scored by two board-certified expert chest radiologists (with 20+ years of experience) and a 2nd-year radiology resident. The deep neural networks used in this study, which we name COVID-Net S, are based on a COVID-Net network architecture. 100 versions of the network were independently learned (50 to perform geographic extent scoring and 50 to perform opacity extent scoring) using random subsets of CXRs from the study, and we evaluated the networks using stratified Monte Carlo cross-validation experiments. The COVID-Net S deep neural networks yielded R$$^2$$ 2 of $$0.664 \pm 0.032$$ 0.664 ± 0.032 and $$0.635 \pm 0.044$$ 0.635 ± 0.044 between predicted scores and radiologist scores for geographic extent and opacity extent, respectively, in stratified Monte Carlo cross-validation experiments. The best performing COVID-Net S networks achieved R$$^2$$ 2 of 0.739 and 0.741 between predicted scores and radiologist scores for geographic extent and opacity extent, respectively. The results are promising and suggest that the use of deep neural networks on CXRs could be an effective tool for computer-aided assessment of SARS-CoV-2 lung disease severity, although additional studies are needed before adoption for routine clinical use.

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