Graph Neural Networks: Graph Generation

We propose a new algorithm, called Deep Generative Probabilistic Graph Neural Networks (DG-PGNN), to generate a scene graph for an image. The input to DG-PGNN is an image, together with a set of region-grounded captions and object bounding-box proposals for the image. To generate the scene graph, DG-PGNN constructs and updates a new model, called a Probabilistic Graph Network (PGN). A PGN can be thought of as a scene graph with uncertainty: it represents each node and each edge by a CNN feature vector and defines a probability mass function (PMF) for node-type (object category) of each node and edge-type (predicate class) of each edge. The DG-PGNN sequentially adds a new node to the current PGN by learning the optimal ordering in a Deep Q-learning framework, where states are partial PGNs, actions choose a new node, and rewards are defined based on the ground-truth. After adding a node, DG-PGNN uses message passing to update the feature vectors of the current PGN by leveraging contextual relationship information, object co-occurrences, and language priors from captions. The updated features are then used to fine-tune the PMFs. Our experiments show that the proposed algorithm significantly outperforms the state-of-the-art results on the Visual Genome dataset for scene graph generation. We also show that the scene graphs constructed by DG-PGNN improve performance on the visual question answering task, for questions that need reasoning about objects and their interactions in the scene context.

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Graph Neural Networks for Prediction of Fuel Ignition Quality

10.26434/chemrxiv.12280325.v1 ◽

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>

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