数据驱动算法，特别是神经网络，可以在高分辨率模拟数据训练时模拟粗辨率气候模型中未解决的过程的影响;然而，当在没有接受培训的条件下评估时，它们通常会进行大规模的概括误差。在这里，我们建议在物理上重新归类机器学习算法的输入和输出，以帮助他们推广到看不见的气候。在三个不同的气候模型中应用了划分级热力学的离线参数化，我们展示了重新划分的或“气候不变”神经网络，使测试气候的准确预测比其培训气候更温暖。此外，“气候不变”神经网络促进了Aquaplanet和地球模拟之间的泛化。通过可视化和归因方法，我们表明与标准机器学习模型相比，“气候不变”算法学到了风暴规模对流，辐射和其天气热力学环境之间的更多地方和强大的关系。总的来说，这些结果表明，将物理知识纳入地球系统过程的数据驱动模型可以提高其在气候制度上概括的一致性和能力。

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.

Building models that comply with the invariances inherent to different domains, such as invariance under translation or rotation, is a key aspect of applying machine learning to real world problems like molecular property prediction, medical imaging, protein folding or LiDAR classification. For the first time, we study how the invariances of a model can be leveraged to provably guarantee the robustness of its predictions. We propose a gray-box approach, enhancing the powerful black-box randomized smoothing technique with white-box knowledge about invariances. First, we develop gray-box certificates based on group orbits, which can be applied to arbitrary models with invariance under permutation and Euclidean isometries. Then, we derive provably tight gray-box certificates. We experimentally demonstrate that the provably tight certificates can offer much stronger guarantees, but that in practical scenarios the orbit-based method is a good approximation.

Semiconductor lasers have been rapidly evolving to meet the demands of next-generation optical networks. This imposes much more stringent requirements on the laser reliability, which are dominated by degradation mechanisms (e.g., sudden degradation) limiting the semiconductor laser lifetime. Physics-based approaches are often used to characterize the degradation behavior analytically, yet explicit domain knowledge and accurate mathematical models are required. Building such models can be very challenging due to a lack of a full understanding of the complex physical processes inducing the degradation under various operating conditions. To overcome the aforementioned limitations, we propose a new data-driven approach, extracting useful insights from the operational monitored data to predict the degradation trend without requiring any specific knowledge or using any physical model. The proposed approach is based on an unsupervised technique, a conditional variational autoencoder, and validated using vertical-cavity surface-emitting laser (VCSEL) and tunable edge emitting laser reliability data. The experimental results confirm that our model (i) achieves a good degradation prediction and generalization performance by yielding an F1 score of 95.3%, (ii) outperforms several baseline ML based anomaly detection techniques, and (iii) helps to shorten the aging tests by early predicting the failed devices before the end of the test and thereby saving costs