图神经网络（GNN）在各种与图形相关的任务上非常有效。但是，它们缺乏解释性和透明度。当前的解释性方法通常是局部的，将GNN视为黑盒。他们不在模型内部看，抑制了人类对模型和解释的信任。由神经元在视觉模型中检测高级语义概念的能力的动机，我们对单个GNN神经元的行为回答有关GNN可解释性的问题进行了新的分析，并提出了新的指标来评估GNN神经元的可解释性。我们提出了一种新颖的方法，用于使用神经元级概念为GNN产生全球解释，以使从业者能够对模型具有高级的看法。具体而言，（i）据我们所知，这是第一部作品，表明GNN神经元充当概念探测器，并且与表述为节点学位和邻居属性的逻辑组成的概念具有很强的一致性； （ii）我们定量评估检测概念的重要性，并确定训练持续时间和神经元水平的解释性之间的权衡； （iii）我们证明，我们的全球解释性方法比当前的最新方法具有优势 - 我们可以将解释解释为以逻辑描述为支持的单个可解释概念，从而降低了偏见的潜力并提高用户友好性。

物理启发的潜力模型为纯粹的数据驱动工具提供可解释的替代品，用于动态系统的推断。它们携带微分方程的结构和高斯过程的灵活性，产生可解释的参数和动态施加的潜在功能。然而，与这些模型相关联的现有推理技术依赖于在分析形式中很少可用的后内核术语的精确计算。大多数与从业者相关的应用程序，例如Hill方程或扩散方程，因此是棘手的。在本文中，我们通过提出对一般类非线性和抛物面部分微分方程潜力模型的变分解决方案来克服这些计算问题。此外，我们表明，神经操作员方法可以将我们的模型扩展到数千个实例，实现快速，分布式计算。我们通过在几个任务中实现竞争性能，展示了我们框架的效力和灵活性，其中核的核心不同程度的遗传性。

Real-world robotic grasping can be done robustly if a complete 3D Point Cloud Data (PCD) of an object is available. However, in practice, PCDs are often incomplete when objects are viewed from few and sparse viewpoints before the grasping action, leading to the generation of wrong or inaccurate grasp poses. We propose a novel grasping strategy, named 3DSGrasp, that predicts the missing geometry from the partial PCD to produce reliable grasp poses. Our proposed PCD completion network is a Transformer-based encoder-decoder network with an Offset-Attention layer. Our network is inherently invariant to the object pose and point's permutation, which generates PCDs that are geometrically consistent and completed properly. Experiments on a wide range of partial PCD show that 3DSGrasp outperforms the best state-of-the-art method on PCD completion tasks and largely improves the grasping success rate in real-world scenarios. The code and dataset will be made available upon acceptance.

Artificial neural networks can learn complex, salient data features to achieve a given task. On the opposite end of the spectrum, mathematically grounded methods such as topological data analysis allow users to design analysis pipelines fully aware of data constraints and symmetries. We introduce a class of persistence-based neural network layers. Persistence-based layers allow the users to easily inject knowledge about symmetries (equivariance) respected by the data, are equipped with learnable weights, and can be composed with state-of-the-art neural architectures.

Quantifying motion in 3D is important for studying the behavior of humans and other animals, but manual pose annotations are expensive and time-consuming to obtain. Self-supervised keypoint discovery is a promising strategy for estimating 3D poses without annotations. However, current keypoint discovery approaches commonly process single 2D views and do not operate in the 3D space. We propose a new method to perform self-supervised keypoint discovery in 3D from multi-view videos of behaving agents, without any keypoint or bounding box supervision in 2D or 3D. Our method uses an encoder-decoder architecture with a 3D volumetric heatmap, trained to reconstruct spatiotemporal differences across multiple views, in addition to joint length constraints on a learned 3D skeleton of the subject. In this way, we discover keypoints without requiring manual supervision in videos of humans and rats, demonstrating the potential of 3D keypoint discovery for studying behavior.

Artificial intelligence is set to be deployed in operating rooms to improve surgical care. This early-stage clinical evaluation shows the feasibility of concurrently attaining real-time, high-quality predictions from several deep neural networks for endoscopic video analysis deployed for assistance during three laparoscopic cholecystectomies.

AI-based code generators are an emerging solution for automatically writing programs starting from descriptions in natural language, by using deep neural networks (Neural Machine Translation, NMT). In particular, code generators have been used for ethical hacking and offensive security testing by generating proof-of-concept attacks. Unfortunately, the evaluation of code generators still faces several issues. The current practice uses automatic metrics, which compute the textual similarity of generated code with ground-truth references. However, it is not clear what metric to use, and which metric is most suitable for specific contexts. This practical experience report analyzes a large set of output similarity metrics on offensive code generators. We apply the metrics on two state-of-the-art NMT models using two datasets containing offensive assembly and Python code with their descriptions in the English language. We compare the estimates from the automatic metrics with human evaluation and provide practical insights into their strengths and limitations.

Assessing the critical view of safety in laparoscopic cholecystectomy requires accurate identification and localization of key anatomical structures, reasoning about their geometric relationships to one another, and determining the quality of their exposure. In this work, we propose to capture each of these aspects by modeling the surgical scene with a disentangled latent scene graph representation, which we can then process using a graph neural network. Unlike previous approaches using graph representations, we explicitly encode in our graphs semantic information such as object locations and shapes, class probabilities and visual features. We also incorporate an auxiliary image reconstruction objective to help train the latent graph representations. We demonstrate the value of these components through comprehensive ablation studies and achieve state-of-the-art results for critical view of safety prediction across multiple experimental settings.

Searching for a path between two nodes in a graph is one of the most well-studied and fundamental problems in computer science. In numerous domains such as robotics, AI, or biology, practitioners develop search heuristics to accelerate their pathfinding algorithms. However, it is a laborious and complex process to hand-design heuristics based on the problem and the structure of a given use case. Here we present PHIL (Path Heuristic with Imitation Learning), a novel neural architecture and a training algorithm for discovering graph search and navigation heuristics from data by leveraging recent advances in imitation learning and graph representation learning. At training time, we aggregate datasets of search trajectories and ground-truth shortest path distances, which we use to train a specialized graph neural network-based heuristic function using backpropagation through steps of the pathfinding process. Our heuristic function learns graph embeddings useful for inferring node distances, runs in constant time independent of graph sizes, and can be easily incorporated in an algorithm such as A* at test time. Experiments show that PHIL reduces the number of explored nodes compared to state-of-the-art methods on benchmark datasets by 58.5\% on average, can be directly applied in diverse graphs ranging from biological networks to road networks, and allows for fast planning in time-critical robotics domains.

A tractogram is a virtual representation of the brain white matter. It is composed of millions of virtual fibers, encoded as 3D polylines, which approximate the white matter axonal pathways. To date, tractograms are the most accurate white matter representation and thus are used for tasks like presurgical planning and investigations of neuroplasticity, brain disorders, or brain networks. However, it is a well-known issue that a large portion of tractogram fibers is not anatomically plausible and can be considered artifacts of the tracking procedure. With Verifyber, we tackle the problem of filtering out such non-plausible fibers using a novel fully-supervised learning approach. Differently from other approaches based on signal reconstruction and/or brain topology regularization, we guide our method with the existing anatomical knowledge of the white matter. Using tractograms annotated according to anatomical principles, we train our model, Verifyber, to classify fibers as either anatomically plausible or non-plausible. The proposed Verifyber model is an original Geometric Deep Learning method that can deal with variable size fibers, while being invariant to fiber orientation. Our model considers each fiber as a graph of points, and by learning features of the edges between consecutive points via the proposed sequence Edge Convolution, it can capture the underlying anatomical properties. The output filtering results highly accurate and robust across an extensive set of experiments, and fast; with a 12GB GPU, filtering a tractogram of 1M fibers requires less than a minute. Verifyber implementation and trained models are available at https://github.com/FBK-NILab/verifyber.