SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with an improved data pipeline, modules for equivariant neural networks as well as a PyTorch implementation of molecular dynamics. An optional integration with PyTorch Lightning and the Hydra configuration framework powers a flexible command-line interface. This makes SchNetPack 2.0 easily extendable with custom code and ready for complex training task such as generation of 3d molecular structures.

除了机器学习（ML）模型的令人印象深刻的预测力外，最近还出现了解释方法，使得能够解释诸如深神经网络的复杂非线性学习模型。获得更好的理解尤其重要。对于安全 - 关键的ML应用或医学诊断等。虽然这种可解释的AI（XAI）技术对分类器达到了重大普及，但到目前为止对XAI的重点进行了很少的关注（Xair）。在这篇综述中，我们澄清了XAI对回归和分类任务的基本概念差异，为Xair建立了新的理论见解和分析，为Xair提供了真正的实际回归问题的示范，最后讨论了该领域仍然存在的挑战。

The analysis of network structure is essential to many scientific areas, ranging from biology to sociology. As the computational task of clustering these networks into partitions, i.e., solving the community detection problem, is generally NP-hard, heuristic solutions are indispensable. The exploration of expedient heuristics has led to the development of particularly promising approaches in the emerging technology of quantum computing. Motivated by the substantial hardware demands for all established quantum community detection approaches, we introduce a novel QUBO based approach that only needs number-of-nodes many qubits and is represented by a QUBO-matrix as sparse as the input graph's adjacency matrix. The substantial improvement on the sparsity of the QUBO-matrix, which is typically very dense in related work, is achieved through the novel concept of separation-nodes. Instead of assigning every node to a community directly, this approach relies on the identification of a separation-node set, which -- upon its removal from the graph -- yields a set of connected components, representing the core components of the communities. Employing a greedy heuristic to assign the nodes from the separation-node sets to the identified community cores, subsequent experimental results yield a proof of concept. This work hence displays a promising approach to NISQ ready quantum community detection, catalyzing the application of quantum computers for the network structure analysis of large scale, real world problem instances.

Efficient surrogate modelling is a key requirement for uncertainty quantification in data-driven scenarios. In this work, a novel approach of using Sparse Random Features for surrogate modelling in combination with self-supervised dimensionality reduction is described. The method is compared to other methods on synthetic and real data obtained from crashworthiness analyses. The results show a superiority of the here described approach over state of the art surrogate modelling techniques, Polynomial Chaos Expansions and Neural Networks.

In the era of noisy intermediate scale quantum devices, variational quantum circuits (VQCs) are currently one of the main strategies for building quantum machine learning models. These models are made up of a quantum part and a classical part. The quantum part is given by a parametrization $U$, which, in general, is obtained from the product of different quantum gates. By its turn, the classical part corresponds to an optimizer that updates the parameters of $U$ in order to minimize a cost function $C$. However, despite the many applications of VQCs, there are still questions to be answered, such as for example: What is the best sequence of gates to be used? How to optimize their parameters? Which cost function to use? How the architecture of the quantum chips influences the final results? In this article, we focus on answering the last question. We will show that, in general, the cost function will tend to a typical average value the closer the parameterization used is from a $2$-design. Therefore, the closer this parameterization is to a $2$-design, the less the result of the quantum neural network model will depend on its parametrization. As a consequence, we can use the own architecture of the quantum chips to defined the VQC parametrization, avoiding the use of additional swap gates and thus diminishing the VQC depth and the associated errors.

Recent trends in language modeling have focused on increasing performance through scaling, and have resulted in an environment where training language models is out of reach for most researchers and practitioners. While most in the community are asking how to push the limits of extreme computation, we ask the opposite question: How far can we get with a single GPU in just one day? We investigate the downstream performance achievable with a transformer-based language model trained completely from scratch with masked language modeling for a single day on a single consumer GPU. Aside from re-analyzing nearly all components of the pretraining pipeline for this scenario and providing a modified pipeline with performance close to BERT, we investigate why scaling down is hard, and which modifications actually improve performance in this scenario. We provide evidence that even in this constrained setting, performance closely follows scaling laws observed in large-compute settings. Through the lens of scaling laws, we categorize a range of recent improvements to training and architecture and discuss their merit and practical applicability (or lack thereof) for the limited compute setting.

This short paper discusses continually updated causal abstractions as a potential direction of future research. The key idea is to revise the existing level of causal abstraction to a different level of detail that is both consistent with the history of observed data and more effective in solving a given task.

State-of-the-art poetry generation systems are often complex. They either consist of task-specific model pipelines, incorporate prior knowledge in the form of manually created constraints or both. In contrast, end-to-end models would not suffer from the overhead of having to model prior knowledge and could learn the nuances of poetry from data alone, reducing the degree of human supervision required. In this work, we investigate end-to-end poetry generation conditioned on styles such as rhyme, meter, and alliteration. We identify and address lack of training data and mismatching tokenization algorithms as possible limitations of past attempts. In particular, we successfully pre-train and release ByGPT5, a new token-free decoder-only language model, and fine-tune it on a large custom corpus of English and German quatrains annotated with our styles. We show that ByGPT5 outperforms other models such as mT5, ByT5, GPT-2 and ChatGPT, while also being more parameter efficient and performing favorably compared to humans. In addition, we analyze its runtime performance and introspect the model's understanding of style conditions. We make our code, models, and datasets publicly available.

Overfitting is a problem in Convolutional Neural Networks (CNN) that causes poor generalization of models on unseen data. To remediate this problem, many new and diverse data augmentation methods (DA) have been proposed to supplement or generate more training data, and thereby increase its quality. In this work, we propose a new data augmentation algorithm: VoronoiPatches (VP). We primarily utilize non-linear recombination of information within an image, fragmenting and occluding small information patches. Unlike other DA methods, VP uses small convex polygon-shaped patches in a random layout to transport information around within an image. Sudden transitions created between patches and the original image can, optionally, be smoothed. In our experiments, VP outperformed current DA methods regarding model variance and overfitting tendencies. We demonstrate data augmentation utilizing non-linear re-combination of information within images, and non-orthogonal shapes and structures improves CNN model robustness on unseen data.

Attention-based multiple instance learning (AMIL) algorithms have proven to be successful in utilizing gigapixel whole-slide images (WSIs) for a variety of different computational pathology tasks such as outcome prediction and cancer subtyping problems. We extended an AMIL approach to the task of survival prediction by utilizing the classical Cox partial likelihood as a loss function, converting the AMIL model into a nonlinear proportional hazards model. We applied the model to tissue microarray (TMA) slides of 330 lung cancer patients. The results show that AMIL approaches can handle very small amounts of tissue from a TMA and reach similar C-index performance compared to established survival prediction methods trained with highly discriminative clinical factors such as age, cancer grade, and cancer stage