Conventional static knowledge graphs model entities in relational data as nodes, connected by edges of specific relation types. However, information and knowledge evolve continuously, and temporal dynamics emerge, which are expected to influence future situations. In temporal knowledge graphs, time information is integrated into the graph by equipping each edge with a timestamp or a time range. Embedding-based methods have been introduced for link prediction on temporal knowledge graphs, but they mostly lack explainability and comprehensible reasoning chains. Particularly, they are usually not designed to deal with link forecasting -- event prediction involving future timestamps. We address the task of link forecasting on temporal knowledge graphs and introduce TLogic, an explainable framework that is based on temporal logical rules extracted via temporal random walks. We compare TLogic with state-of-the-art baselines on three benchmark datasets and show better overall performance while our method also provides explanations that preserve time consistency. Furthermore, in contrast to most state-of-the-art embedding-based methods, TLogic works well in the inductive setting where already learned rules are transferred to related datasets with a common vocabulary.

Graphs can model real-world, complex systems by representing entities and their interactions in terms of nodes and edges. To better exploit the graph structure, graph neural networks have been developed, which learn entity and edge embeddings for tasks such as node classification and link prediction. These models achieve good performance with respect to accuracy, but the confidence scores associated with the predictions might not be calibrated. That means that the scores might not reflect the ground-truth probabilities of the predicted events, which would be especially important for safety-critical applications. Even though graph neural networks are used for a wide range of tasks, the calibration thereof has not been sufficiently explored yet. We investigate the calibration of graph neural networks for node classification, study the effect of existing post-processing calibration methods, and analyze the influence of model capacity, graph density, and a new loss function on calibration. Further, we propose a topology-aware calibration method that takes the neighboring nodes into account and yields improved calibration compared to baseline methods.

BACKGROUND: Drug repurposing aims at finding new targets for already developed drugs. It becomes more relevant as the cost of discovering new drugs steadily increases. To find new potential targets for a drug, an abundance of methods and existing biomedical knowledge from different domains can be leveraged. Recently, knowledge graphs have emerged in the biomedical domain that integrate information about genes, drugs, diseases and other biological domains. Knowledge graphs can be used to predict new connections between compounds and diseases, leveraging the interconnected biomedical data around them. While real world use cases such as drug repurposing are only interested in one specific relation type, widely used knowledge graph embedding models simultaneously optimize over all relation types in the graph. This can lead the models to underfit the data that is most relevant for the desired relation type. For example, if we want to learn embeddings to predict links between compounds and diseases but almost the entirety of relations in the graph is incident to other pairs of entity types, then the resulting embeddings are likely not optimised to predict links between compounds and diseases. We propose a method that leverages domain knowledge in the form of metapaths and use them to filter two biomedical knowledge graphs (Hetionet and DRKG) for the purpose of improving performance on the prediction task of drug repurposing while simultaneously increasing computational efficiency. RESULTS: We find that our method reduces the number of entities by 60% on Hetionet and 26% on DRKG, while leading to an improvement in prediction performance of up to 40.8% on Hetionet and 14.2% on DRKG, with an average improvement of 20.6% on Hetionet and 8.9% on DRKG. Additionally, prioritization of antiviral compounds for SARS CoV-2 improves after task-driven filtering is applied. CONCLUSION: Knowledge graphs contain facts that are counter productive for specific tasks, in our case drug repurposing. We also demonstrate that these facts can be removed, resulting in an improved performance in that task and a more efficient learning process.

The application of graph neural networks (GNNs) to the domain of electrical power grids has high potential impact on smart grid monitoring. Even though there is a natural correspondence of power flow to message-passing in GNNs, their performance on power grids is not well-understood. We argue that there is a gap between GNN research driven by benchmarks which contain graphs that differ from power grids in several important aspects. Additionally, inductive learning of GNNs across multiple power grid topologies has not been explored with real-world data.

Abstract Visual Question Answering (VQA) is concerned with answering free-form questions about an image. Since it requires a deep semantic and linguistic understanding of the question and the ability to associate it with various objects that are present in the image, it is an ambitious task and requires multi-modal reasoning from both computer vision and natural language processing. We propose Graphhopper, a novel method that approaches the task by integrating knowledge graph reasoning, computer vision, and natural language processing techniques. Concretely, our method is based on performing context-driven, sequential reasoning based on the scene entities and their semantic and spatial relationships. As a first step, we derive a scene graph that describes the objects in the image, as well as their attributes and their mutual relationships. Subsequently, a reinforcement learning agent is trained to autonomously navigate in a multi-hop manner over the extracted scene graph to generate reasoning paths, which are the basis for deriving answers. We conduct an experimental study on the challenging dataset GQA, based on both manually curated and automatically generated scene graphs. Our results show that we keep up with human performance on manually curated scene graphs. Moreover, we find that Graphhopper outperforms another state-of-the-art scene graph reasoning model on both manually curated and automatically generated scene graphs by a significant margin.

We propose a novel method for automatic reasoning on knowledge graphs based on debate dynamics. The main idea is to frame the task of triple classification as a debate game between two reinforcement learning agents which extract arguments – paths in the knowledge graph – with the goal to promote the fact being true (thesis) or the fact being false (antithesis), respectively. Based on these arguments, a binary classifier, called the judge, decides whether the fact is true or false. The two agents can be considered as sparse, adversarial feature generators that present interpretable evidence for either the thesis or the antithesis. In contrast to other black-box methods, the arguments allow users to get an understanding of the decision of the judge. Since the focus of this work is to create an explainable method that maintains a competitive predictive accuracy, we benchmark our method on the triple classification and link prediction task. Thereby, we find that our method outperforms several baselines on the benchmark datasets FB15k-237, WN18RR, and Hetionet. We also conduct a survey and find that the extracted arguments are informative for users.

Most latent feature methods for recommender systems learn to encode user preferences and item characteristics based on past user-item interactions. While such approaches work well for standalone items (e.g., books, movies), they are not as well suited for dealing with composite systems. For example, in the context of industrial purchasing systems for engineering solutions, items can no longer be considered standalone. Thus, latent representation needs to encode the functionality and technical features of the engineering solutions that result from combining the individual components. To capture these dependencies, expressive and context-aware recommender systems are required. In this paper, we propose NECTR , a novel recommender system based on two components: a tensor factorization model and an autoencoder-like neural network. In the tensor factorization component, context information of the items is structured in a multi-relational knowledge base encoded as a tensor and latent representations of items are extracted via tensor factorization. Simultaneously, an autoencoder-like component captures the non-linear interactions among configured items. We couple both components such that our model can be trained end-to-end. To demonstrate the real-world applicability of NECTR , we conduct extensive experiments on an industrial dataset concerned with automation solutions. Based on the results, we find that NECTR outperforms state-of-the-art methods by approximately 50% with respect to a set of standard performance metrics.

Remaining useful life estimation is a research topic of high relevance in the area of structural mechanics. To predict the remaining useful lifetime of a motor, domain experts commonly employ physical simulations based on 3D-CAD models. However, this process is laborious and in many cases no 3D-CAD model is available. Also, setting up a simulation might require substantial efforts or might even be infeasible. This article focuses on the machine learning based estimation of the remaining useful life of unknown, derived motor types of an electric motor class based on simulations of known motor types, as well as data sheets and measurements. In particular, we propose the hybrid fusion method moSAIc that allows to transfer the knowledge inherent in physical degradation models of motors to unknown instances. Our experiments show that moSAIc outperforms other state-of-the-art methods by a large margin in terms of both accuracy and robustness. Furthermore, compared to purely data-driven methods such as neural networks, moSAIc is explainable allowing domain experts to understand the reason for the predictions.