For scientific machine learning tasks with a lot of custom code, picking the right Automatic Differentiation (AD) system matters. Our Julia package DifferentiationInterface.jl provides a common frontend to a dozen AD backends, unlocking easy comparison and modular development. In particular, its built-in preparation mechanism leverages the strengths of each backend by amortizing one-time computations. This is key to enabling sophisticated features like sparsity handling without putting additional burdens on the user.

Explaining complex machine learning models is a fundamental challenge when developing safe and trustworthy deep learning applications. To date, a broad selection of explainable AI (XAI) algorithms exist. One popular choice is SmoothGrad, which has been conceived to alleviate the well-known shattered gradient problem by smoothing gradients through convolution. SmoothGrad proposes to solve this high-dimensional convolution integral by sampling -- typically approximating the convolution with limited precision. Higher numbers of samples would amount to higher precision in approximating the convolution but also to higher computing demand, therefore in practice only few samples are used in SmoothGrad. In this work we propose a well founded novel method _SmoothDiff_ to resolve this tradeoff yielding a _speedup of over two orders of magnitude_. Specifically, _SmoothDiff_ leverages automatic differentiation to decompose the expected values of Jacobians across a network architecture, directly targeting only the non-linearities responsible for shattered gradients and making it easy to implement. We demonstrate SmoothDiff's excellent speed and performance in a number of experiments and benchmarks. Thus, SmoothDiff greatly enhances the usability (quality and speed) of SmoothGrad -- a popular workhorse of XAI.

Summary MONC is a highly scalable modelling tool for the investigation of atmospheric flows, turbulence, and cloud microphysics. Typical simulations produce very large amounts of raw data, which must then be analysed for scientific investigation. For performance and scalability reasons, this analysis and subsequent writing to disk should be performed in situ on the data as it is generated; however, one does not wish to pause the computation whilst analysis is carried out. In this paper, we present the analytics approach of MONC, where cores of a node are shared between computation and data analytics. By asynchronously sending their data to an analytics core, the computational cores can run continuously without having to pause for data writing or analysis. We describe our IO server framework and analytics workflow, which is highly asynchronous, along with solutions to challenges that this approach raises and the performance implications of some common configuration choices. The result of this work is a highly scalable analytics approach, and we illustrate on up to 32 768 computational cores of a Cray XC30 that there is minimal performance impact on the runtime when enabling data analytics in MONC and also investigate the performance and suitability of our approach on the KNL.