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The ability to replicate predictions by machine learning (ML) or artificial intelligence (AI) models and results in scientific workflows that incorporate such ML/AI predictions is driven by numerous factors. An uncertainty-aware metric that can quantitatively assess the reproducibility of quantities of interest (QoI) would contribute to the trustworthiness of results obtained from scientific workflows involving ML/AI models. In this article, we discuss how uncertainty quantification (UQ) in a Bayesian paradigm can provide a general and rigorous framework for quantifying reproducibility for complex scientific workflows. Such as framework has the potential to fill a critical gap that currently exists in ML/AI for scientific workflows, as it will enable researchers to determine the impact of ML/AI model prediction variability on the predictive outcomes of ML/AI-powered workflows. We expect that the envisioned framework will contribute to the design of more reproducible and trustworthy workflows for diverse scientific applications, and ultimately, accelerate scientific discoveries.

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機器學習(Machine Learning)是一個研究計算學習方法的國際論壇。該雜志發表文章,報告廣泛的學習方法應用于各種學習問題的實質性結果。該雜志的特色論文描述研究的問題和方法,應用研究和研究方法的問題。有關學習問題或方法的論文通過實證研究、理論分析或與心理現象的比較提供了堅實的支持。應用論文展示了如何應用學習方法來解決重要的應用問題。研究方法論文改進了機器學習的研究方法。所有的論文都以其他研究人員可以驗證或復制的方式描述了支持證據。論文還詳細說明了學習的組成部分,并討論了關于知識表示和性能任務的假設。 官網地址:

To leverage data for the sufficient training of machine learning (ML) models from multiple parties in a confidentiality-preserving way, various collaborative distributed ML (CDML) system designs have been developed, for example, to perform assisted learning, federated learning, and split learning. CDML system designs show different traits, including high agent autonomy, ML model confidentiality, and fault tolerance. Facing a wide variety of CDML system designs with different traits, it is difficult for developers to design CDML systems with traits that match use case requirements in a targeted way. However, inappropriate CDML system designs may result in CDML systems failing their envisioned purposes. We developed a CDML design toolbox that can guide the development of CDML systems. Based on the CDML design toolbox, we present CDML system archetypes with distinct key traits that can support the design of CDML systems to meet use case requirements.

Recent years have witnessed a surge in research on machine learning for combinatorial optimization since learning-based approaches can outperform traditional heuristics and approximate exact solvers at a lower computation cost. However, most existing work on supervised neural combinatorial optimization focuses on TSP instances with a fixed number of cities and requires large amounts of training samples to achieve a good performance, making them less practical to be applied to realistic optimization scenarios. This work aims to develop a data-driven graph representation learning method for solving travelling salesman problems (TSPs) with various numbers of cities. To this end, we propose an edge-aware graph autoencoder (EdgeGAE) model that can learn to solve TSPs after being trained on solution data of various sizes with an imbalanced distribution. We formulate the TSP as a link prediction task on sparse connected graphs. A residual gated encoder is trained to learn latent edge embeddings, followed by an edge-centered decoder to output link predictions in an end-to-end manner. To improve the model's generalization capability of solving large-scale problems, we introduce an active sampling strategy into the training process. In addition, we generate a benchmark dataset containing 50,000 TSP instances with a size from 50 to 500 cities, following an extremely scale-imbalanced distribution, making it ideal for investigating the model's performance for practical applications. We conduct experiments using different amounts of training data with various scales, and the experimental results demonstrate that the proposed data-driven approach achieves a highly competitive performance among state-of-the-art learning-based methods for solving TSPs.

With leaps in machine learning techniques and their applicationon Earth observation challenges has unlocked unprecedented performance across the domain. While the further development of these methods was previously limited by the availability and volume of sensor data and computing resources, the lack of adequate reference data is now constituting new bottlenecks. Since creating such ground-truth information is an expensive and error-prone task, new ways must be devised to source reliable, high-quality reference data on large scales. As an example, we showcase E URO C ROPS, a reference dataset for crop type classification that aggregates and harmonizes administrative data surveyed in different countries with the goal of transnational interoperability.

Serving deep learning (DL) models on relational data has become a critical requirement across diverse commercial and scientific domains, sparking growing interest recently. In this visionary paper, we embark on a comprehensive exploration of representative architectures to address the requirement. We highlight three pivotal paradigms: The state-of-the-artDL-Centricarchitecture offloadsDL computations to dedicated DL frameworks. The potential UDF-Centric architecture encapsulates one or more tensor computations into User Defined Functions (UDFs) within the database system. The potentialRelation-Centricarchitecture aims to represent a large-scale tensor computation through relational operators. While each of these architectures demonstrates promise in specific use scenarios, we identify urgent requirements for seamless integration of these architectures and the middle ground between these architectures. We delve into the gaps that impede the integration and explore innovative strategies to close them. We present a pathway to establish a novel database system for enabling a broad class of data-intensive DL inference applications.

Offline reinforcement learning (RL) leverages previously collected data to extract policies that return satisfying performance in online environments. However, offline RL suffers from the distribution shift between the offline dataset and the online environment. In the multi-agent RL (MARL) setting, this distribution shift may arise from the nonstationary opponents (exogenous agents beyond control) in the online testing who display distinct behaviors from those recorded in the offline dataset. Hence, the key to the broader deployment of offline MARL is the online adaptation to nonstationary opponents. Recent advances in large language models have demonstrated the surprising generalization ability of the transformer architecture in sequence modeling, which prompts one to wonder \textit{whether the offline-trained transformer policy adapts to nonstationary opponents during online testing}. This work proposes the self-confirming loss (SCL) in offline transformer training to address the online nonstationarity, which is motivated by the self-confirming equilibrium (SCE) in game theory. The gist is that the transformer learns to predict the opponents' future moves based on which it acts accordingly. As a weaker variant of Nash equilibrium (NE), SCE (equivalently, SCL) only requires local consistency: the agent's local observations do not deviate from its conjectures, leading to a more adaptable policy than the one dictated by NE focusing on global optimality. We evaluate the online adaptability of the self-confirming transformer (SCT) by playing against nonstationary opponents employing a variety of policies, from the random one to the benchmark MARL policies. Experimental results demonstrate that SCT can adapt to nonstationary opponents online, achieving higher returns than vanilla transformers and offline MARL baselines.

With the increasing prevalence of encrypted network traffic, cyber security analysts have been turning to machine learning (ML) techniques to elucidate the traffic on their networks. However, ML models can become stale as new traffic emerges that is outside of the distribution of the training set. In order to reliably adapt in this dynamic environment, ML models must additionally provide contextualized uncertainty quantification to their predictions, which has received little attention in the cyber security domain. Uncertainty quantification is necessary both to signal when the model is uncertain about which class to choose in its label assignment and when the traffic is not likely to belong to any pre-trained classes. We present a new, public dataset of network traffic that includes labeled, Virtual Private Network (VPN)-encrypted network traffic generated by 10 applications and corresponding to 5 application categories. We also present an ML framework that is designed to rapidly train with modest data requirements and provide both calibrated, predictive probabilities as well as an interpretable "out-of-distribution" (OOD) score to flag novel traffic samples. We describe calibrating OOD scores using p-values of the relative Mahalanobis distance. We demonstrate that our framework achieves an F1 score of 0.98 on our dataset and that it can extend to an enterprise network by testing the model: (1) on data from similar applications, (2) on dissimilar application traffic from an existing category, and (3) on application traffic from a new category. The model correctly flags uncertain traffic and, upon retraining, accurately incorporates the new data.

There recently has been a surge of interest in developing a new class of deep learning (DL) architectures that integrate an explicit time dimension as a fundamental building block of learning and representation mechanisms. In turn, many recent results show that topological descriptors of the observed data, encoding information on the shape of the dataset in a topological space at different scales, that is, persistent homology of the data, may contain important complementary information, improving both performance and robustness of DL. As convergence of these two emerging ideas, we propose to enhance DL architectures with the most salient time-conditioned topological information of the data and introduce the concept of zigzag persistence into time-aware graph convolutional networks (GCNs). Zigzag persistence provides a systematic and mathematically rigorous framework to track the most important topological features of the observed data that tend to manifest themselves over time. To integrate the extracted time-conditioned topological descriptors into DL, we develop a new topological summary, zigzag persistence image, and derive its theoretical stability guarantees. We validate the new GCNs with a time-aware zigzag topological layer (Z-GCNETs), in application to traffic forecasting and Ethereum blockchain price prediction. Our results indicate that Z-GCNET outperforms 13 state-of-the-art methods on 4 time series datasets.

This paper aims to mitigate straggler effects in synchronous distributed learning for multi-agent reinforcement learning (MARL) problems. Stragglers arise frequently in a distributed learning system, due to the existence of various system disturbances such as slow-downs or failures of compute nodes and communication bottlenecks. To resolve this issue, we propose a coded distributed learning framework, which speeds up the training of MARL algorithms in the presence of stragglers, while maintaining the same accuracy as the centralized approach. As an illustration, a coded distributed version of the multi-agent deep deterministic policy gradient(MADDPG) algorithm is developed and evaluated. Different coding schemes, including maximum distance separable (MDS)code, random sparse code, replication-based code, and regular low density parity check (LDPC) code are also investigated. Simulations in several multi-robot problems demonstrate the promising performance of the proposed framework.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

While existing machine learning models have achieved great success for sentiment classification, they typically do not explicitly capture sentiment-oriented word interaction, which can lead to poor results for fine-grained analysis at the snippet level (a phrase or sentence). Factorization Machine provides a possible approach to learning element-wise interaction for recommender systems, but they are not directly applicable to our task due to the inability to model contexts and word sequences. In this work, we develop two Position-aware Factorization Machines which consider word interaction, context and position information. Such information is jointly encoded in a set of sentiment-oriented word interaction vectors. Compared to traditional word embeddings, SWI vectors explicitly capture sentiment-oriented word interaction and simplify the parameter learning. Experimental results show that while they have comparable performance with state-of-the-art methods for document-level classification, they benefit the snippet/sentence-level sentiment analysis.

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