语言模型既展示了定量的改进，又展示了新的定性功能，随着规模的增加。尽管它们具有潜在的变革性影响，但这些新能力的特征却很差。为了为未来的研究提供信息，为破坏性的新模型能力做准备，并改善社会有害的效果，至关重要的是，我们必须了解目前和近乎未来的能力和语言模型的局限性。为了应对这一挑战，我们介绍了超越模仿游戏基准（Big Bench）。 Big Bench目前由204个任务组成，由132家机构的442位作者贡献。任务主题是多样的，从语言学，儿童发展，数学，常识性推理，生物学，物理学，社会偏见，软件开发等等。 Big-Bench专注于被认为超出当前语言模型的功能的任务。我们评估了OpenAI的GPT型号，Google内部密集变压器体系结构和大型基础上的开关稀疏变压器的行为，跨越了数百万到数十亿个参数。此外，一个人类专家评估者团队执行了所有任务，以提供强大的基准。研究结果包括：模型性能和校准都随规模改善，但绝对的术语（以及与评估者的性能相比）；在模型类中的性能非常相似，尽管带有稀疏性。逐渐和预测的任务通常涉及大量知识或记忆成分，而在临界规模上表现出“突破性”行为的任务通常涉及多个步骤或组成部分或脆性指标；社交偏见通常会随着含糊不清的环境而随着规模而增加，但这可以通过提示来改善。

听力损失是人类的重大健康问题和心理负担。小鼠模型提供了阐明参与潜在发育和病理生理机制的基因的可能性。为此，大规模的鼠标表型计划包括单基因敲除小鼠线的听觉表型。使用听觉脑干响应（ABR）程序，德国鼠标诊所和全球类似设施已经产生了大型均匀的突变体和野生型小鼠的ABR原料数据。在标准ABR分析过程中，听力阈值通过训练有素的工作人员从增加声压水平的信号曲线进行视觉评估。这是令人耗时的，并且容易被读者偏向，以及图形显示质量和规模。为了减少工作量并提高质量和再现性，我们开发并比较了两种方法，用于从平均ABR原始数据中实现自动听力阈值识别：一个受监督方法，涉及在人生成的标签和自我监督方法上训练的两个组合神经网络，利用信号功率谱利用信号功率谱并将随机森林声级估计与转换曲线拟合算法结合起来进行阈值查找。我们表明，两种型号都很好地，胜过人类阈值检测，并且适用于快速，可靠和无偏见的听力阈值检测和质量控制。在高通量鼠标表型环境中，两种方法都以自动端到端筛选管道的一部分表现良好，以检测用于听力参与的候选基因。两种模型的代码以及用于此工作的数据都可以自由使用。

The ability to convert reciprocating, i.e., alternating, actuation into rotary motion using linkages is hindered fundamentally by their poor torque transmission capability around kinematic singularity configurations. Here, we harness the elastic potential energy of a linear spring attached to the coupler link of four-bar mechanisms to manipulate force transmission around the kinematic singularities. We developed a theoretical model to explore the parameter space for proper force transmission in slider-crank and rocker-crank four-bar kinematics. Finally, we verified the proposed model and methodology by building and testing a macro-scale prototype of a slider-crank mechanism. We expect this approach to enable the development of small-scale rotary engines and robotic devices with closed kinematic chains dealing with serial kinematic singularities, such as linkages and parallel manipulators.

Regularising the parameter matrices of neural networks is ubiquitous in training deep models. Typical regularisation approaches suggest initialising weights using small random values, and to penalise weights to promote sparsity. However, these widely used techniques may be less effective in certain scenarios. Here, we study the Koopman autoencoder model which includes an encoder, a Koopman operator layer, and a decoder. These models have been designed and dedicated to tackle physics-related problems with interpretable dynamics and an ability to incorporate physics-related constraints. However, the majority of existing work employs standard regularisation practices. In our work, we take a step toward augmenting Koopman autoencoders with initialisation and penalty schemes tailored for physics-related settings. Specifically, we propose the "eigeninit" initialisation scheme that samples initial Koopman operators from specific eigenvalue distributions. In addition, we suggest the "eigenloss" penalty scheme that penalises the eigenvalues of the Koopman operator during training. We demonstrate the utility of these schemes on two synthetic data sets: a driven pendulum and flow past a cylinder; and two real-world problems: ocean surface temperatures and cyclone wind fields. We find on these datasets that eigenloss and eigeninit improves the convergence rate by up to a factor of 5, and that they reduce the cumulative long-term prediction error by up to a factor of 3. Such a finding points to the utility of incorporating similar schemes as an inductive bias in other physics-related deep learning approaches.

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.

Adversarial attacks hamper the decision-making ability of neural networks by perturbing the input signal. The addition of calculated small distortion to images, for instance, can deceive a well-trained image classification network. In this work, we propose a novel attack technique called Sparse Adversarial and Interpretable Attack Framework (SAIF). Specifically, we design imperceptible attacks that contain low-magnitude perturbations at a small number of pixels and leverage these sparse attacks to reveal the vulnerability of classifiers. We use the Frank-Wolfe (conditional gradient) algorithm to simultaneously optimize the attack perturbations for bounded magnitude and sparsity with $O(1/\sqrt{T})$ convergence. Empirical results show that SAIF computes highly imperceptible and interpretable adversarial examples, and outperforms state-of-the-art sparse attack methods on the ImageNet dataset.

Fake news detection has become a research area that goes way beyond a purely academic interest as it has direct implications on our society as a whole. Recent advances have primarily focused on textbased approaches. However, it has become clear that to be effective one needs to incorporate additional, contextual information such as spreading behaviour of news articles and user interaction patterns on social media. We propose to construct heterogeneous social context graphs around news articles and reformulate the problem as a graph classification task. Exploring the incorporation of different types of information (to get an idea as to what level of social context is most effective) and using different graph neural network architectures indicates that this approach is highly effective with robust results on a common benchmark dataset.

Although many machine learning methods, especially from the field of deep learning, have been instrumental in addressing challenges within robotic applications, we cannot take full advantage of such methods before these can provide performance and safety guarantees. The lack of trust that impedes the use of these methods mainly stems from a lack of human understanding of what exactly machine learning models have learned, and how robust their behaviour is. This is the problem the field of explainable artificial intelligence aims to solve. Based on insights from the social sciences, we know that humans prefer contrastive explanations, i.e.\ explanations answering the hypothetical question "what if?". In this paper, we show that linear model trees are capable of producing answers to such questions, so-called counterfactual explanations, for robotic systems, including in the case of multiple, continuous inputs and outputs. We demonstrate the use of this method to produce counterfactual explanations for two robotic applications. Additionally, we explore the issue of infeasibility, which is of particular interest in systems governed by the laws of physics.

Choosing which properties of the data to use as input to multivariate decision algorithms -- a.k.a. feature selection -- is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on Distance Correlation (DisCo), and demonstrate its effectiveness on the tasks of boosted top- and $W$-tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters.