语义图像合成可以通过允许对正在生成的内容进行指导来控制无条件图像的生成。我们从有条件地从预先训练的自动码图像的矢量量化模型（VQ模型）合成潜在空间。我们发现，共同学习调节和图像潜伏期可以显着提高变压器模型的建模能力，而不是在分别学习的条件潜在和图像潜在的潜在的潜在潜在和图像潜伏期上训练自回旋变压器。尽管我们经过训练的VQ模型在语义和图像潜伏期中都达到了类似的重建性能，但在自动编码阶段将两种模式绑定在一起被证明是提高自动性建模性能的重要组成部分。我们表明，我们的模型使用流行的语义图像数据集ADE20K，CityScapes和Coco-stuff上的自回归模型改进语义图像合成。

人类在需要快速传达对象信息的游戏中显示出高级的抽象功能。他们将消息内容分解为多个部分，并以可解释的协议将它们传达。为了为机器提供这种功能，我们提出了基于原始的草图抽象任务，其目标是在预算影响下使用一组固定的绘图原始图表示草图。为了解决这项任务，我们的原始匹配网络（PMN）以自我监督的方式学习了草图的可解释抽象。具体而言，PMN将草图的每个笔划都映射到给定集中最相似的原始性，预测了仿射转换将所选原始词与目标冲程对齐的仿射转换。我们学习了端到端的这一笔触至关重要的映射，当原始草图精确地用预测的原语重建时，距离转换损失是最小的。我们的PMN抽象在经验上取得了素描识别和基于草图的图像检索的最高性能，同时也是高度可解释的。这为草图分析打开了新的可能性，例如通过提取定义对象类别的最相关的原始图来比较草图。代码可在https://github.com/explainableml/sketch-primitives上找到。

学习视觉和语言之间的共同表示空间，使深网可以将图像中的对象与相应的语义含义联系起来。我们提出了一个模型，该模型可以学习共享的高斯混合物表示，将文本的组成性强加于视觉域而没有明确的位置监督。通过将空间变压器与表示学习方法相结合，我们学会将图像分开为编码的补丁，以可解释的方式将视觉和文本表示。根据MNIST和CIFAR10的变化，我们的模型能够执行弱监督的对象检测，并证明其推断对象的观察组合的能力。

Deep learning models are known to put the privacy of their training data at risk, which poses challenges for their safe and ethical release to the public. Differentially private stochastic gradient descent is the de facto standard for training neural networks without leaking sensitive information about the training data. However, applying it to models for graph-structured data poses a novel challenge: unlike with i.i.d. data, sensitive information about a node in a graph cannot only leak through its gradients, but also through the gradients of all nodes within a larger neighborhood. In practice, this limits privacy-preserving deep learning on graphs to very shallow graph neural networks. We propose to solve this issue by training graph neural networks on disjoint subgraphs of a given training graph. We develop three random-walk-based methods for generating such disjoint subgraphs and perform a careful analysis of the data-generating distributions to provide strong privacy guarantees. Through extensive experiments, we show that our method greatly outperforms the state-of-the-art baseline on three large graphs, and matches or outperforms it on four smaller ones.

We introduce a machine-learning (ML)-based weather simulator--called "GraphCast"--which outperforms the most accurate deterministic operational medium-range weather forecasting system in the world, as well as all previous ML baselines. GraphCast is an autoregressive model, based on graph neural networks and a novel high-resolution multi-scale mesh representation, which we trained on historical weather data from the European Centre for Medium-Range Weather Forecasts (ECMWF)'s ERA5 reanalysis archive. It can make 10-day forecasts, at 6-hour time intervals, of five surface variables and six atmospheric variables, each at 37 vertical pressure levels, on a 0.25-degree latitude-longitude grid, which corresponds to roughly 25 x 25 kilometer resolution at the equator. Our results show GraphCast is more accurate than ECMWF's deterministic operational forecasting system, HRES, on 90.0% of the 2760 variable and lead time combinations we evaluated. GraphCast also outperforms the most accurate previous ML-based weather forecasting model on 99.2% of the 252 targets it reported. GraphCast can generate a 10-day forecast (35 gigabytes of data) in under 60 seconds on Cloud TPU v4 hardware. Unlike traditional forecasting methods, ML-based forecasting scales well with data: by training on bigger, higher quality, and more recent data, the skill of the forecasts can improve. Together these results represent a key step forward in complementing and improving weather modeling with ML, open new opportunities for fast, accurate forecasting, and help realize the promise of ML-based simulation in the physical sciences.

Machine learning (ML) on graph-structured data has recently received deepened interest in the context of intrusion detection in the cybersecurity domain. Due to the increasing amounts of data generated by monitoring tools as well as more and more sophisticated attacks, these ML methods are gaining traction. Knowledge graphs and their corresponding learning techniques such as Graph Neural Networks (GNNs) with their ability to seamlessly integrate data from multiple domains using human-understandable vocabularies, are finding application in the cybersecurity domain. However, similar to other connectionist models, GNNs are lacking transparency in their decision making. This is especially important as there tend to be a high number of false positive alerts in the cybersecurity domain, such that triage needs to be done by domain experts, requiring a lot of man power. Therefore, we are addressing Explainable AI (XAI) for GNNs to enhance trust management by exploring combining symbolic and sub-symbolic methods in the area of cybersecurity that incorporate domain knowledge. We experimented with this approach by generating explanations in an industrial demonstrator system. The proposed method is shown to produce intuitive explanations for alerts for a diverse range of scenarios. Not only do the explanations provide deeper insights into the alerts, but they also lead to a reduction of false positive alerts by 66% and by 93% when including the fidelity metric.

For improving short-length codes, we demonstrate that classic decoders can also be used with real-valued, neural encoders, i.e., deep-learning based codeword sequence generators. Here, the classical decoder can be a valuable tool to gain insights into these neural codes and shed light on weaknesses. Specifically, the turbo-autoencoder is a recently developed channel coding scheme where both encoder and decoder are replaced by neural networks. We first show that the limited receptive field of convolutional neural network (CNN)-based codes enables the application of the BCJR algorithm to optimally decode them with feasible computational complexity. These maximum a posteriori (MAP) component decoders then are used to form classical (iterative) turbo decoders for parallel or serially concatenated CNN encoders, offering a close-to-maximum likelihood (ML) decoding of the learned codes. To the best of our knowledge, this is the first time that a classical decoding algorithm is applied to a non-trivial, real-valued neural code. Furthermore, as the BCJR algorithm is fully differentiable, it is possible to train, or fine-tune, the neural encoder in an end-to-end fashion.

Using graph neural networks for large graphs is challenging since there is no clear way of constructing mini-batches. To solve this, previous methods have relied on sampling or graph clustering. While these approaches often lead to good training convergence, they introduce significant overhead due to expensive random data accesses and perform poorly during inference. In this work we instead focus on model behavior during inference. We theoretically model batch construction via maximizing the influence score of nodes on the outputs. This formulation leads to optimal approximation of the output when we do not have knowledge of the trained model. We call the resulting method influence-based mini-batching (IBMB). IBMB accelerates inference by up to 130x compared to previous methods that reach similar accuracy. Remarkably, with adaptive optimization and the right training schedule IBMB can also substantially accelerate training, thanks to precomputed batches and consecutive memory accesses. This results in up to 18x faster training per epoch and up to 17x faster convergence per runtime compared to previous methods.

The number of international benchmarking competitions is steadily increasing in various fields of machine learning (ML) research and practice. So far, however, little is known about the common practice as well as bottlenecks faced by the community in tackling the research questions posed. To shed light on the status quo of algorithm development in the specific field of biomedical imaging analysis, we designed an international survey that was issued to all participants of challenges conducted in conjunction with the IEEE ISBI 2021 and MICCAI 2021 conferences (80 competitions in total). The survey covered participants' expertise and working environments, their chosen strategies, as well as algorithm characteristics. A median of 72% challenge participants took part in the survey. According to our results, knowledge exchange was the primary incentive (70%) for participation, while the reception of prize money played only a minor role (16%). While a median of 80 working hours was spent on method development, a large portion of participants stated that they did not have enough time for method development (32%). 25% perceived the infrastructure to be a bottleneck. Overall, 94% of all solutions were deep learning-based. Of these, 84% were based on standard architectures. 43% of the respondents reported that the data samples (e.g., images) were too large to be processed at once. This was most commonly addressed by patch-based training (69%), downsampling (37%), and solving 3D analysis tasks as a series of 2D tasks. K-fold cross-validation on the training set was performed by only 37% of the participants and only 50% of the participants performed ensembling based on multiple identical models (61%) or heterogeneous models (39%). 48% of the respondents applied postprocessing steps.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.