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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.

We consider the transfer learning problem in the high dimensional setting, where the feature dimension is larger than the sample size. To learn transferable information, which may vary across features or the source samples, we propose an adaptive transfer learning method that can detect and aggregate the feature-wise (F-AdaTrans) or sample-wise (S-AdaTrans) transferable structures. We achieve this by employing a novel fused-penalty, coupled with weights that can adapt according to the transferable structure. To choose the weight, we propose a theoretically informed, data-driven procedure, enabling F-AdaTrans to selectively fuse the transferable signals with the target while filtering out non-transferable signals, and S-AdaTrans to obtain the optimal combination of information transferred from each source sample. The non-asymptotic rates are established, which recover existing near-minimax optimal rates in special cases. The effectiveness of the proposed method is validated using both synthetic and real data.

With the development of pre-trained language models, the dense retrieval models have become promising alternatives to the traditional retrieval models that rely on exact match and sparse bag-of-words representations. Different from most dense retrieval models using a bi-encoder to encode each query or document into a dense vector, the recently proposed late-interaction multi-vector models (i.e., ColBERT and COIL) achieve state-of-the-art retrieval effectiveness by using all token embeddings to represent documents and queries and modeling their relevance with a sum-of-max operation. However, these fine-grained representations may cause unacceptable storage overhead for practical search systems. In this study, we systematically analyze the matching mechanism of these late-interaction models and show that the sum-of-max operation heavily relies on the co-occurrence signals and some important words in the document. Based on these findings, we then propose several simple document pruning methods to reduce the storage overhead and compare the effectiveness of different pruning methods on different late-interaction models. We also leverage query pruning methods to further reduce the retrieval latency. We conduct extensive experiments on both in-domain and out-domain datasets and show that some of the used pruning methods can significantly improve the efficiency of these late-interaction models without substantially hurting their retrieval effectiveness.

We study point-to-point distance estimation in hypergraphs, where the query is parameterized by a positive integer s, which defines the required level of overlap for two hyperedges to be considered adjacent. To answer s-distance queries, we first explore an oracle based on the line graph of the given hypergraph and discuss its limitations: the main one is that the line graph is typically orders of magnitude larger than the original hypergraph. We then introduce HypED, a landmark-based oracle with a predefined size, built directly on the hypergraph, thus avoiding constructing the line graph. Our framework allows to approximately answer vertex-to-vertex, vertex-to-hyperedge, and hyperedge-to-hyperedge s-distance queries for any value of s. A key observation at the basis of our framework is that, as s increases, the hypergraph becomes more fragmented. We show how this can be exploited to improve the placement of landmarks, by identifying the s-connected components of the hypergraph. For this task, we devise an efficient algorithm based on the union-find technique and a dynamic inverted index. We experimentally evaluate HypED on several real-world hypergraphs and prove its versatility in answering s-distance queries for different values of s. Our framework allows answering such queries in fractions of a millisecond, while allowing fine-grained control of the trade-off between index size and approximation error at creation time. Finally, we prove the usefulness of the s-distance oracle in two applications, namely, hypergraph-based recommendation and the approximation of the s-closeness centrality of vertices and hyper-edges in the context of protein-to-protein interactions.

Data-driven modeling of complex physical systems is receiving a growing amount of attention in the simulation and machine learning communities. Since most physical simulations are based on compute-intensive, iterative implementations of differential equation systems, a (partial) replacement with learned, 1-step inference models has the potential for significant speedups in a wide range of application areas. In this context, we present a novel benchmark for the evaluation of 1-step generative learning models in terms of speed and physical correctness. Our Urban Sound Propagation benchmark is based on the physically complex and practically relevant, yet intuitively easy to grasp task of modeling the 2d propagation of waves from a sound source in an urban environment. We provide a dataset with 100k samples, where each sample consists of pairs of real 2d building maps drawn from OpenStreetmap, a parameterized sound source, and a simulated ground truth sound propagation for the given scene. The dataset provides four different simulation tasks with increasing complexity regarding reflection, diffraction and source variance. A first baseline evaluation of common generative U-Net, GAN and Diffusion models shows, that while these models are very well capable of modeling sound propagations in simple cases, the approximation of sub-systems represented by higher order equations systematically fails. Information about the dataset, download instructions and source codes are provided on our website: //www.urban-sound-data.org.

Point processes are finding growing applications in numerous fields, such as neuroscience, high frequency finance and social media. So classic problems of classification and clustering are of increasing interest. However, analytic study of misclassification error probability in multi-class classification has barely begun. In this paper, we tackle the multi-class likelihood classification problem for point processes and develop, for the first time, both asymptotic upper and lower bounds on the error rate in terms of computable pair-wise affinities. We apply these general results to classifying renewal processes. Under some technical conditions, we show that the bounds have exponential decay and give explicit associated constants. The results are illustrated with a non-trivial simulation.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

Data augmentation, the artificial creation of training data for machine learning by transformations, is a widely studied research field across machine learning disciplines. While it is useful for increasing the generalization capabilities of a model, it can also address many other challenges and problems, from overcoming a limited amount of training data over regularizing the objective to limiting the amount data used to protect privacy. Based on a precise description of the goals and applications of data augmentation (C1) and a taxonomy for existing works (C2), this survey is concerned with data augmentation methods for textual classification and aims to achieve a concise and comprehensive overview for researchers and practitioners (C3). Derived from the taxonomy, we divided more than 100 methods into 12 different groupings and provide state-of-the-art references expounding which methods are highly promising (C4). Finally, research perspectives that may constitute a building block for future work are given (C5).

Recently, neural networks have been widely used in e-commerce recommender systems, owing to the rapid development of deep learning. We formalize the recommender system as a sequential recommendation problem, intending to predict the next items that the user might be interacted with. Recent works usually give an overall embedding from a user's behavior sequence. However, a unified user embedding cannot reflect the user's multiple interests during a period. In this paper, we propose a novel controllable multi-interest framework for the sequential recommendation, called ComiRec. Our multi-interest module captures multiple interests from user behavior sequences, which can be exploited for retrieving candidate items from the large-scale item pool. These items are then fed into an aggregation module to obtain the overall recommendation. The aggregation module leverages a controllable factor to balance the recommendation accuracy and diversity. We conduct experiments for the sequential recommendation on two real-world datasets, Amazon and Taobao. Experimental results demonstrate that our framework achieves significant improvements over state-of-the-art models. Our framework has also been successfully deployed on the offline Alibaba distributed cloud platform.

Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.