Equation-based modelling is a powerful approach to tame the complexity of large-scale simulation problems. Equation-based tools automatically translate models into imperative languages. When confronted with nowadays' problems, however, well assessed model translation techniques exhibit scalability issues, that are particularly severe when models contain very large arrays. In fact, such models can be made very compact by enclosing equations into looping constructs, but reflecting the same compactness into the translated imperative code is not trivial. In this paper, we face this issue by concentrating on a key step of equations-to-code translation, the equation/variable matching. We first show that an efficient translation of models with (large) arrays needs awareness of their presence, by defining a figure of merit to measure how much the looping constructs are preserved along the translation. We then show that the said figure of merit allows to define an optimal array-aware matching, and as our main result, that the so stated optimal array-aware matching problem is NP-complete. As an additional result, we propose a heuristic algorithm capable of performing array-aware matching in polynomial time. The proposed algorithm can be proficiently used by model translator developers in the implementation of efficient tools for large-scale system simulation.
Graph neural networks (GNNs) are widely used for modeling complex interactions between entities represented as vertices of a graph. Despite recent efforts to theoretically analyze the expressive power of GNNs, a formal characterization of their ability to model interactions is lacking. The current paper aims to address this gap. Formalizing strength of interactions through an established measure known as separation rank, we quantify the ability of certain GNNs to model interaction between a given subset of vertices and its complement, i.e. between the sides of a given partition of input vertices. Our results reveal that the ability to model interaction is primarily determined by the partition's walk index -- a graph-theoretical characteristic defined by the number of walks originating from the boundary of the partition. Experiments with common GNN architectures corroborate this finding. As a practical application of our theory, we design an edge sparsification algorithm named Walk Index Sparsification (WIS), which preserves the ability of a GNN to model interactions when input edges are removed. WIS is simple, computationally efficient, and in our experiments has markedly outperformed alternative methods in terms of induced prediction accuracy. More broadly, it showcases the potential of improving GNNs by theoretically analyzing the interactions they can model.
Jina Embeddings constitutes a set of high-performance sentence embedding models adept at translating textual inputs into numerical representations, capturing the semantics of the text. These models excel in applications like dense retrieval and semantic textual similarity. This paper details the development of Jina Embeddings, starting with the creation of high-quality pairwise and triplet datasets. It underlines the crucial role of data cleaning in dataset preparation, offers in-depth insights into the model training process, and concludes with a comprehensive performance evaluation using the Massive Text Embedding Benchmark (MTEB). Furthermore, to increase the model's awareness of grammatical negation, we construct a novel training and evaluation dataset of negated and non-negated statements, which we make publicly available to the community.
Reasoning system dynamics is one of the most important analytical approaches for many scientific studies. With the initial state of a system as input, the recent graph neural networks (GNNs)-based methods are capable of predicting the future state distant in time with high accuracy. Although these methods have diverse designs in modeling the coordinates and interacting forces of the system, we show that they actually share a common paradigm that learns the integration of the velocity over the interval between the initial and terminal coordinates. However, their integrand is constant w.r.t. time. Inspired by this observation, we propose a new approach to predict the integration based on several velocity estimations with Newton-Cotes formulas and prove its effectiveness theoretically. Extensive experiments on several benchmarks empirically demonstrate consistent and significant improvement compared with the state-of-the-art methods.
Simulation-based calibration checking (SBC) is a practical method to validate computationally-derived posterior distributions or their approximations. In this paper, we introduce a new variant of SBC to alleviate several known problems. Our variant allows the user to in principle detect any possible issue with the posterior, while previously reported implementations could never detect large classes of problems including when the posterior is equal to the prior. This is made possible by including additional data-dependent test quantities when running SBC. We argue and demonstrate that the joint likelihood of the data is an especially useful test quantity. Some other types of test quantities and their theoretical and practical benefits are also investigated. We provide theoretical analysis of SBC, thereby providing a more complete understanding of the underlying statistical mechanisms. We also bring attention to a relatively common mistake in the literature and clarify the difference between SBC and checks based on the data-averaged posterior. We support our recommendations with numerical case studies on a multivariate normal example and a case study in implementing an ordered simplex data type for use with Hamiltonian Monte Carlo. The SBC variant introduced in this paper is implemented in the $\mathtt{SBC}$ R package.
Pretrained multilingual encoder models can directly perform zero-shot multilingual tasks or linguistic probing by reformulating the input examples into cloze-style prompts. This is accomplished by predicting the probabilities of the label words at the masked token position, without requiring any updates to the model parameters. However, the performance of this method is limited by the model's bias toward predicting label words which frequently occurred during the pretraining. These words typically receive high probabilities. To address this issue, we combine the models with calibration techniques which modify the probabilities of label words predicted by the models. We first validate the effectiveness of a proposed simple calibration method together with other existing techniques on monolingual encoders in both zero- and few-shot scenarios. We subsequently employ these calibration techniques on multilingual encoders, resulting in substantial performance improvements across a wide range of tasks.
Adiabatic quantum computing (AQC) is a promising quantum computing approach for discrete and often NP-hard optimization problems. Current AQCs allow to implement problems of research interest, which has sparked the development of quantum representations for many machine learning and computer vision tasks. Despite requiring multiple measurements from the noisy AQC, current approaches only utilize the best measurement, discarding information contained in the remaining ones. In this work, we explore the potential of using this information for probabilistic balanced k-means clustering. Instead of discarding non-optimal solutions, we propose to use them to compute calibrated posterior probabilities with little additional compute cost. This allows us to identify ambiguous solutions and data points, which we demonstrate on a D-Wave AQC on synthetic and real data.
Multilingual machine translation (MMT), trained on a mixture of parallel and monolingual data, is key for improving translation in low-resource language pairs. However, the literature offers conflicting results on the performance of different methods of including monolingual data. To resolve this, we examine how denoising autoencoding (DAE) and backtranslation (BT) impact MMT under different data conditions and model scales. Unlike prior studies, we use a realistic dataset of 100 translation directions and consider many domain combinations of monolingual and test data. We find that monolingual data generally helps MMT, but models are surprisingly brittle to domain mismatches, especially at smaller model scales. BT is beneficial when the parallel, monolingual, and test data sources are similar but can be detrimental otherwise, while DAE is less effective than previously reported. Next, we analyze the impact of scale (from 90M to 1.6B parameters) and find it is important for both methods, particularly DAE. As scale increases, DAE transitions from underperforming the parallel-only baseline at 90M to converging with BT performance at 1.6B, and even surpassing it in low-resource. These results offer new insights into how to best use monolingual data in MMT.
The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.
Deep generative modelling is a class of techniques that train deep neural networks to model the distribution of training samples. Research has fragmented into various interconnected approaches, each of which making trade-offs including run-time, diversity, and architectural restrictions. In particular, this compendium covers energy-based models, variational autoencoders, generative adversarial networks, autoregressive models, normalizing flows, in addition to numerous hybrid approaches. These techniques are drawn under a single cohesive framework, comparing and contrasting to explain the premises behind each, while reviewing current state-of-the-art advances and implementations.
Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics system, learning molecular fingerprints, predicting protein interface, and classifying diseases require that a model to learn from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures, like the dependency tree of sentences and the scene graph of images, is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are connectionist models that capture the dependence of graphs via message passing between the nodes of graphs. Unlike standard neural networks, graph neural networks retain a state that can represent information from its neighborhood with an arbitrary depth. Although the primitive graph neural networks have been found difficult to train for a fixed point, recent advances in network architectures, optimization techniques, and parallel computation have enabled successful learning with them. In recent years, systems based on graph convolutional network (GCN) and gated graph neural network (GGNN) have demonstrated ground-breaking performance on many tasks mentioned above. In this survey, we provide a detailed review over existing graph neural network models, systematically categorize the applications, and propose four open problems for future research.