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Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a comprehensive overview of our research combining Machine Learning (ML) and Fraunhofer's MESHFREE software (www.meshfree.eu), a powerful tool utilizing a numerical point cloud in a Generalized Finite Difference Method (GFDM). This tool enables the effective handling of complex flow domains, moving geometries, and free surfaces, while allowing users to finely tune local refinement and quality parameters for an optimal balance between computation time and results accuracy. However, manually determining the optimal parameter combination poses challenges, especially for less experienced users. We introduce a novel ML-optimized approach, using active learning, regression trees, and visualization on MESHFREE simulation data, demonstrating the impact of input combinations on results quality and computation time. This research contributes valuable insights into parameter optimization in meshfree simulations, enhancing accessibility and usability for a broader user base in scientific and engineering applications.

Cross-modal retrieval (CMR) aims to establish interaction between different modalities, among which supervised CMR is emerging due to its flexibility in learning semantic category discrimination. Despite the remarkable performance of previous supervised CMR methods, much of their success can be attributed to the well-annotated data. However, even for unimodal data, precise annotation is expensive and time-consuming, and it becomes more challenging with the multimodal scenario. In practice, massive multimodal data are collected from the Internet with coarse annotation, which inevitably introduces noisy labels. Training with such misleading labels would bring two key challenges -- enforcing the multimodal samples to \emph{align incorrect semantics} and \emph{widen the heterogeneous gap}, resulting in poor retrieval performance. To tackle these challenges, this work proposes UOT-RCL, a Unified framework based on Optimal Transport (OT) for Robust Cross-modal Retrieval. First, we propose a semantic alignment based on partial OT to progressively correct the noisy labels, where a novel cross-modal consistent cost function is designed to blend different modalities and provide precise transport cost. Second, to narrow the discrepancy in multi-modal data, an OT-based relation alignment is proposed to infer the semantic-level cross-modal matching. Both of these two components leverage the inherent correlation among multi-modal data to facilitate effective cost function. The experiments on three widely-used cross-modal retrieval datasets demonstrate that our UOT-RCL surpasses the state-of-the-art approaches and significantly improves the robustness against noisy labels.

Smart contracts are computer programs running on blockchains to implement Decentralized Applications.The absence of contract specifications hinders routine tasks, such as contract understanding and testing. Inthis work, we propose a specification mining approach to infer contract specifications from past transactionhistories. Our approach derives high-level behavioral automata of function invocations, accompanied byprogram invariants statistically inferred from the transaction histories. We implemented our approach as toolSmConand evaluated it on eleven well-studied Azure benchmark smart contracts and six popular real-worldDApp smart contracts. The experiments show thatSmConmines reasonably accurate specifications that canbe used to facilitate DApp understanding and development in terms of document maintenance and test suite improvement.

Hyperproperties are commonly used in computer security to define information-flow policies and other requirements that reason about the relationship between multiple computations. In this paper, we study a novel class of hyperproperties where the individual computation paths are chosen by the strategic choices of a coalition of agents in a multi-agent system. We introduce HyperATL*, an extension of computation tree logic with path variables and strategy quantifiers. Our logic can express strategic hyperproperties, such as that the scheduler in a concurrent system has a strategy to avoid information leakage. HyperATL* is particularly useful to specify asynchronous hyperproperties, i.e., hyperproperties where the speed of the execution on the different computation paths depends on the choices of the scheduler. Unlike other recent logics for the specification of asynchronous hyperproperties, our logic is the first to admit decidable model checking for the full logic. We present a model checking algorithm for HyperATL* based on alternating automata, and show that our algorithm is asymptotically optimal by providing a matching lower bound. We have implemented a prototype model checker for a fragment of HyperATL*, able to check various security properties on small programs.

Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.

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.

Textual entailment is a fundamental task in natural language processing. Most approaches for solving the problem use only the textual content present in training data. A few approaches have shown that information from external knowledge sources like knowledge graphs (KGs) can add value, in addition to the textual content, by providing background knowledge that may be critical for a task. However, the proposed models do not fully exploit the information in the usually large and noisy KGs, and it is not clear how it can be effectively encoded to be useful for entailment. We present an approach that complements text-based entailment models with information from KGs by (1) using Personalized PageR- ank to generate contextual subgraphs with reduced noise and (2) encoding these subgraphs using graph convolutional networks to capture KG structure. Our technique extends the capability of text models exploiting structural and semantic information found in KGs. We evaluate our approach on multiple textual entailment datasets and show that the use of external knowledge helps improve prediction accuracy. This is particularly evident in the challenging BreakingNLI dataset, where we see an absolute improvement of 5-20% over multiple text-based entailment models.

Incompleteness is a common problem for existing knowledge graphs (KGs), and the completion of KG which aims to predict links between entities is challenging. Most existing KG completion methods only consider the direct relation between nodes and ignore the relation paths which contain useful information for link prediction. Recently, a few methods take relation paths into consideration but pay less attention to the order of relations in paths which is important for reasoning. In addition, these path-based models always ignore nonlinear contributions of path features for link prediction. To solve these problems, we propose a novel KG completion method named OPTransE. Instead of embedding both entities of a relation into the same latent space as in previous methods, we project the head entity and the tail entity of each relation into different spaces to guarantee the order of relations in the path. Meanwhile, we adopt a pooling strategy to extract nonlinear and complex features of different paths to further improve the performance of link prediction. Experimental results on two benchmark datasets show that the proposed model OPTransE performs better than state-of-the-art methods.

Incorporating knowledge graph into recommender systems has attracted increasing attention in recent years. By exploring the interlinks within a knowledge graph, the connectivity between users and items can be discovered as paths, which provide rich and complementary information to user-item interactions. Such connectivity not only reveals the semantics of entities and relations, but also helps to comprehend a user's interest. However, existing efforts have not fully explored this connectivity to infer user preferences, especially in terms of modeling the sequential dependencies within and holistic semantics of a path. In this paper, we contribute a new model named Knowledge-aware Path Recurrent Network (KPRN) to exploit knowledge graph for recommendation. KPRN can generate path representations by composing the semantics of both entities and relations. By leveraging the sequential dependencies within a path, we allow effective reasoning on paths to infer the underlying rationale of a user-item interaction. Furthermore, we design a new weighted pooling operation to discriminate the strengths of different paths in connecting a user with an item, endowing our model with a certain level of explainability. We conduct extensive experiments on two datasets about movie and music, demonstrating significant improvements over state-of-the-art solutions Collaborative Knowledge Base Embedding and Neural Factorization Machine.

Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.