Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we propose a new contrastive-learning procedure for graph neural networks, Molecular Contrastive Learning from Shape Similarity (MolCLaSS), that implicitly learns a three-dimensional representation. Rather than directly encoding or targeting three-dimensional poses, MolCLaSS matches a similarity objective based on Gaussian overlays to learn a meaningful representation of molecular shape. We demonstrate how this framework naturally captures key aspects of three-dimensionality that two-dimensional representations cannot and provides an inductive framework for scaffold hopping.

Human behavior emerges from planning over elaborate decompositions of tasks into goals, subgoals, and low-level actions. How are these decompositions created and used? Here, we propose and evaluate a normative framework for task decomposition based on the simple idea that people decompose tasks to reduce the overall cost of planning while maintaining task performance. Analyzing 11,117 distinct graph-structured planning tasks, we find that our framework justifies several existing heuristics for task decomposition and makes predictions that can be distinguished from two alternative normative accounts. We report a behavioral study of task decomposition ($N=806$) that uses 30 randomly sampled graphs, a larger and more diverse set than that of any previous behavioral study on this topic. We find that human responses are more consistent with our framework for task decomposition than alternative normative accounts and are most consistent with a heuristic -- betweenness centrality -- that is justified by our approach. Taken together, our results provide new theoretical insight into the computational principles underlying the intelligent structuring of goal-directed behavior.

实验数据的获取成本很高，这使得很难校准复杂模型。对于许多型号而言，鉴于有限的实验预算，可以产生最佳校准的实验设计并不明显。本文介绍了用于设计实验的深钢筋学习（RL）算法，该算法通过Kalman Filter（KF）获得的Kullback-Leibler（KL）差异测量的信息增益最大化。这种组合实现了传统方法太昂贵的快速在线实验的实验设计。我们将实验的可能配置作为决策树和马尔可夫决策过程（MDP），其中每个增量步骤都有有限的操作选择。一旦采取了动作，就会使用各种测量来更新实验状态。该新数据导致KF对参数进行贝叶斯更新，该参数用于增强状态表示。与NASH-SUTCLIFFE效率（NSE）指数相反，该指数需要额外的抽样来检验前进预测的假设，KF可以通过直接估计通过其他操作获得的新数据值来降低实验的成本。在这项工作中，我们的应用集中在材料的机械测试上。使用复杂的历史依赖模型的数值实验用于验证RL设计实验的性能并基准测试实现。

随着机器学习算法和方法的成功，增强学习（RL）已成为越来越重要的研究领域。为了应对围绕RL训练时赋予RL代理的自由的安全问题，有关安全加固学习（SRL）的工作有所增加。但是，这些新的安全方法的审查少于其不安全的对应物。例如，安全方法之间的比较通常缺乏在相似的初始条件边界和超参数设置，使用较差的评估指标以及樱桃挑选最佳训练运行的情况下进行的公平评估，而不是在多个随机种子上平均。在这项工作中，我们使用评估最佳实践进行消融研究，以调查运行时间保证（RTA）的影响，该研究可以监视系统状态并干预以确保安全性，以确保安全性。通过研究在政策和非政策RL算法中的多种RTA方法，我们试图了解哪种RTA方法最有效，无论代理是否依赖RTA，以及奖励成型的重要性与RL代理培训中安全探索的重要性。我们的结论阐明了SRL的最有希望的方向，我们的评估方法为在未来的SRL工作中进行更好的比较奠定了基础。

获得抽象知识的能力是人类智力的标志，许多人认为是人类和神经网络模型之间的核心差异之一。代理可以通过元学习对抽象的归纳偏见，在那里他们接受了共享可以学习和应用的一些抽象结构的任务分布的培训。但是，由于很难解释神经网络，因此很难判断代理人是学会了潜在的抽象，或者是该抽象特征的统计模式。在这项工作中，我们比较了人类和代理在荟萃方面学习范式中的表现，其中从抽象规则中产生了任务。我们定义了一种用于构建“任务Metamers”的新方法，该方法与抽象任务的统计数据非常匹配，但使用了不同的基本生成过程，并评估了在抽象和Metamer任务上的性能。在我们的第一组实验中，我们发现人类在抽象任务上的表现要比MetAmer任务更好，而广泛使用的元强化学习代理在抽象任务上的表现要比匹配的Metamers差。在第二组实验中，我们将任务基于直接从经验鉴定的人类先验得出的抽象基础。我们利用相同的过程来生成相应的METAMER任务，并看到人与代理之间的相同双重分离。这项工作为表征人类和机器学习之间的差异奠定了基础，可以在未来的工作中用于以人类行为开发机器。

While the brain connectivity network can inform the understanding and diagnosis of developmental dyslexia, its cause-effect relationships have not yet enough been examined. Employing electroencephalography signals and band-limited white noise stimulus at 4.8 Hz (prosodic-syllabic frequency), we measure the phase Granger causalities among channels to identify differences between dyslexic learners and controls, thereby proposing a method to calculate directional connectivity. As causal relationships run in both directions, we explore three scenarios, namely channels' activity as sources, as sinks, and in total. Our proposed method can be used for both classification and exploratory analysis. In all scenarios, we find confirmation of the established right-lateralized Theta sampling network anomaly, in line with the temporal sampling framework's assumption of oscillatory differences in the Theta and Gamma bands. Further, we show that this anomaly primarily occurs in the causal relationships of channels acting as sinks, where it is significantly more pronounced than when only total activity is observed. In the sink scenario, our classifier obtains 0.84 and 0.88 accuracy and 0.87 and 0.93 AUC for the Theta and Gamma bands, respectively.

There are multiple scales of abstraction from which we can describe the same image, depending on whether we are focusing on fine-grained details or a more global attribute of the image. In brain mapping, learning to automatically parse images to build representations of both small-scale features (e.g., the presence of cells or blood vessels) and global properties of an image (e.g., which brain region the image comes from) is a crucial and open challenge. However, most existing datasets and benchmarks for neuroanatomy consider only a single downstream task at a time. To bridge this gap, we introduce a new dataset, annotations, and multiple downstream tasks that provide diverse ways to readout information about brain structure and architecture from the same image. Our multi-task neuroimaging benchmark (MTNeuro) is built on volumetric, micrometer-resolution X-ray microtomography images spanning a large thalamocortical section of mouse brain, encompassing multiple cortical and subcortical regions. We generated a number of different prediction challenges and evaluated several supervised and self-supervised models for brain-region prediction and pixel-level semantic segmentation of microstructures. Our experiments not only highlight the rich heterogeneity of this dataset, but also provide insights into how self-supervised approaches can be used to learn representations that capture multiple attributes of a single image and perform well on a variety of downstream tasks. Datasets, code, and pre-trained baseline models are provided at: https://mtneuro.github.io/ .

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.

This paper considers a combination of actuation tendons and measurement strings to achieve accurate shape sensing and direct kinematics of continuum robots. Assuming general string routing, a methodical Lie group formulation for the shape sensing of these robots is presented. The shape kinematics is expressed using arc-length-dependent curvature distributions parameterized by modal functions, and the Magnus expansion for Lie group integration is used to express the shape as a product of exponentials. The tendon and string length kinematic constraints are solved for the modal coefficients and the configuration space and body Jacobian are derived. The noise amplification index for the shape reconstruction problem is defined and used for optimizing the string/tendon routing paths, and a planar simulation study shows the minimal number of strings/tendons needed for accurate shape reconstruction. A torsionally stiff continuum segment is used for experimental evaluation, demonstrating mean (maximal) end-effector absolute position error of less than 2% (5%) of total length. Finally, a simulation study of a torsionally compliant segment demonstrates the approach for general deflections and string routings. We believe that the methods of this paper can benefit the design process, sensing and control of continuum and soft robots.

Image classification with small datasets has been an active research area in the recent past. However, as research in this scope is still in its infancy, two key ingredients are missing for ensuring reliable and truthful progress: a systematic and extensive overview of the state of the art, and a common benchmark to allow for objective comparisons between published methods. This article addresses both issues. First, we systematically organize and connect past studies to consolidate a community that is currently fragmented and scattered. Second, we propose a common benchmark that allows for an objective comparison of approaches. It consists of five datasets spanning various domains (e.g., natural images, medical imagery, satellite data) and data types (RGB, grayscale, multispectral). We use this benchmark to re-evaluate the standard cross-entropy baseline and ten existing methods published between 2017 and 2021 at renowned venues. Surprisingly, we find that thorough hyper-parameter tuning on held-out validation data results in a highly competitive baseline and highlights a stunted growth of performance over the years. Indeed, only a single specialized method dating back to 2019 clearly wins our benchmark and outperforms the baseline classifier.