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Reconstructing 3D objects from 2D images is both challenging for our brains and machine learning algorithms. To support this spatial reasoning task, contextual information about the overall shape of an object is critical. However, such information is not captured by established loss terms (e.g. Dice loss). We propose to complement geometrical shape information by including multi-scale topological features, such as connected components, cycles, and voids, in the reconstruction loss. Our method uses cubical complexes to calculate topological features of 3D volume data and employs an optimal transport distance to guide the reconstruction process. This topology-aware loss is fully differentiable, computationally efficient, and can be added to any neural network. We demonstrate the utility of our loss by incorporating it into SHAPR, a model for predicting the 3D cell shape of individual cells based on 2D microscopy images. Using a hybrid loss that leverages both geometrical and topological information of single objects to assess their shape, we find that topological information substantially improves the quality of reconstructions, thus highlighting its ability to extract more relevant features from image datasets.

In this paper, we propose an online-matching-based model to study the assignment problems arising in a wide range of online-matching markets, including online recommendations, ride-hailing platforms, and crowdsourcing markets. It features that each assignment can request a random set of resources and yield a random utility, and the two (cost and utility) can be arbitrarily correlated with each other. We present two linear-programming-based parameterized policies to study the tradeoff between the \emph{competitive ratio} (CR) on the total utilities and the \emph{variance} on the total number of matches (unweighted version). The first one (SAMP) is to sample an edge according to the distribution extracted from the clairvoyant optimal, while the second (ATT) features a time-adaptive attenuation framework that leads to an improvement over the state-of-the-art competitive-ratio result. We also consider the problem under a large-budget assumption and show that SAMP achieves asymptotically optimal performance in terms of competitive ratio.

The number of Knowledge Graphs (KGs) generated with automatic and manual approaches is constantly growing. For an integrated view and usage, an alignment between these KGs is necessary on the schema as well as instance level. While there are approaches that try to tackle this multi source knowledge graph matching problem, large gold standards are missing to evaluate their effectiveness and scalability. We close this gap by presenting Gollum -- a gold standard for large-scale multi source knowledge graph matching with over 275,000 correspondences between 4,149 different KGs. They originate from knowledge graphs derived by applying the DBpedia extraction framework to a large wiki farm. Three variations of the gold standard are made available: (1) a version with all correspondences for evaluating unsupervised matching approaches, and two versions for evaluating supervised matching: (2) one where each KG is contained both in the train and test set, and (3) one where each KG is exclusively contained in the train or the test set.

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as input, few GNN models can predict the thermodynamic properties of relaxed configurations with an acceptable level of error. In this work, we develop a multi-task (MT) architecture based on DimeNet++ and mixture density networks to improve the performance of such task. Taking CO adsorption on Cu-based single-atom alloy catalysts as an illustration, we show that our method can reliably estimate CO adsorption energy with a mean absolute error of 0.087 eV from the initial CO adsorption structures without costly first-principles calculations. Further, compared to other state-of-the-art GNN methods, our model exhibits improved generalization ability when predicting catalytic performance of out-of-domain configurations, built with either unseen substrate surfaces or doping species. We show that the proposed MT GNN strategy can facilitate catalyst discovery.

This paper focuses on efficient landmark management in radar based simultaneous localization and mapping (SLAM). Landmark management is necessary in order to maintain a consistent map of the estimated landmarks relative to the estimate of the platform's pose. This task is particularly important when faced with multiple detections from the same landmark and/or dynamic environments where the location of a landmark can change. A further challenge with radar data is the presence of false detections. Accordingly, we propose a simple yet efficient rule based solution for radar SLAM landmark management. Assuming a low-dynamic environment, there are several steps in our solution: new landmarks need to be detected and included, false landmarks need to be identified and removed, and the consistency of the landmarks registered in the map needs to be maintained. To illustrate our solution, we run an extended Kalman filter SLAM algorithm in an environment containing both stationary and temporally stationary landmarks. Our simulation results demonstrate that the proposed solution is capable of reliably managing landmarks even when faced with false detections and multiple detections from the same landmark.

Distributional shift, or the mismatch between training and deployment data, is a significant obstacle to the usage of machine learning in high-stakes industrial applications, such as autonomous driving and medicine. This creates a need to be able to assess how robustly ML models generalize as well as the quality of their uncertainty estimates. Standard ML baseline datasets do not allow these properties to be assessed, as the training, validation and test data are often identically distributed. Recently, a range of dedicated benchmarks have appeared, featuring both distributionally matched and shifted data. Among these benchmarks, the Shifts dataset stands out in terms of the diversity of tasks as well as the data modalities it features. While most of the benchmarks are heavily dominated by 2D image classification tasks, Shifts contains tabular weather forecasting, machine translation, and vehicle motion prediction tasks. This enables the robustness properties of models to be assessed on a diverse set of industrial-scale tasks and either universal or directly applicable task-specific conclusions to be reached. In this paper, we extend the Shifts Dataset with two datasets sourced from industrial, high-risk applications of high societal importance. Specifically, we consider the tasks of segmentation of white matter Multiple Sclerosis lesions in 3D magnetic resonance brain images and the estimation of power consumption in marine cargo vessels. Both tasks feature ubiquitous distributional shifts and a strict safety requirement due to the high cost of errors. These new datasets will allow researchers to further explore robust generalization and uncertainty estimation in new situations. In this work, we provide a description of the dataset and baseline results for both tasks.

Variational Bayesian posterior inference often requires simplifying approximations such as mean-field parametrisation to ensure tractability. However, prior work has associated the variational mean-field approximation for Bayesian neural networks with underfitting in the case of small datasets or large model sizes. In this work, we show that invariances in the likelihood function of over-parametrised models contribute to this phenomenon because these invariances complicate the structure of the posterior by introducing discrete and/or continuous modes which cannot be well approximated by Gaussian mean-field distributions. In particular, we show that the mean-field approximation has an additional gap in the evidence lower bound compared to a purpose-built posterior that takes into account the known invariances. Importantly, this invariance gap is not constant; it vanishes as the approximation reverts to the prior. We proceed by first considering translation invariances in a linear model with a single data point in detail. We show that, while the true posterior can be constructed from a mean-field parametrisation, this is achieved only if the objective function takes into account the invariance gap. Then, we transfer our analysis of the linear model to neural networks. Our analysis provides a framework for future work to explore solutions to the invariance problem.

Classifiers have been widely implemented in practice, while how to evaluate them properly remains a problem. Commonly used two types of metrics respectively based on confusion matrix and loss function have different advantages in flexibility and mathematical completeness, while they struggle in different dilemmas like the insensitivity to slight improvements or the lack of customizability in different tasks. In this paper, we propose a novel metric named Meta Pattern Concern Score based on the abstract representation of the probabilistic prediction, as well as the targeted design for processing negative classes in multi-classification and reducing the discreteness of metric value, to achieve advantages of both the two kinds of metrics and avoid their weaknesses. Our metric provides customizability to pick out the model for specific requirements in different practices, and make sure it is also fine under traditional metrics at the same time. Evaluation in four kinds of models and six datasets demonstrates the effectiveness and efficiency of our metric, and a case study shows it can select a model to reduce 0.53% of dangerous misclassifications by sacrificing only 0.04% of training accuracy.

Out-of-distribution (OOD) detection is critical to ensuring the reliability and safety of machine learning systems. For instance, in autonomous driving, we would like the driving system to issue an alert and hand over the control to humans when it detects unusual scenes or objects that it has never seen before and cannot make a safe decision. This problem first emerged in 2017 and since then has received increasing attention from the research community, leading to a plethora of methods developed, ranging from classification-based to density-based to distance-based ones. Meanwhile, several other problems are closely related to OOD detection in terms of motivation and methodology. These include anomaly detection (AD), novelty detection (ND), open set recognition (OSR), and outlier detection (OD). Despite having different definitions and problem settings, these problems often confuse readers and practitioners, and as a result, some existing studies misuse terms. In this survey, we first present a generic framework called generalized OOD detection, which encompasses the five aforementioned problems, i.e., AD, ND, OSR, OOD detection, and OD. Under our framework, these five problems can be seen as special cases or sub-tasks, and are easier to distinguish. Then, we conduct a thorough review of each of the five areas by summarizing their recent technical developments. We conclude this survey with open challenges and potential research directions.

Machine reading comprehension (MRC) aims to teach machines to read and comprehend human languages, which is a long-standing goal of natural language processing (NLP). With the burst of deep neural networks and the evolution of contextualized language models (CLMs), the research of MRC has experienced two significant breakthroughs. MRC and CLM, as a phenomenon, have a great impact on the NLP community. In this survey, we provide a comprehensive and comparative review on MRC covering overall research topics about 1) the origin and development of MRC and CLM, with a particular focus on the role of CLMs; 2) the impact of MRC and CLM to the NLP community; 3) the definition, datasets, and evaluation of MRC; 4) general MRC architecture and technical methods in the view of two-stage Encoder-Decoder solving architecture from the insights of the cognitive process of humans; 5) previous highlights, emerging topics, and our empirical analysis, among which we especially focus on what works in different periods of MRC researches. We propose a full-view categorization and new taxonomies on these topics. The primary views we have arrived at are that 1) MRC boosts the progress from language processing to understanding; 2) the rapid improvement of MRC systems greatly benefits from the development of CLMs; 3) the theme of MRC is gradually moving from shallow text matching to cognitive reasoning.