The field of geometric deep learning has had a profound impact on the development of innovative and powerful graph neural network architectures. Disciplines such as computer vision and computational biology have benefited significantly from such methodological advances, which has led to breakthroughs in scientific domains such as protein structure prediction and design. In this work, we introduce GCPNet, a new geometry-complete, SE(3)-equivariant graph neural network designed for 3D graph representation learning. We demonstrate the state-of-the-art utility and expressiveness of our method on six independent datasets designed for three distinct geometric tasks: protein-ligand binding affinity prediction, protein structure ranking, and Newtonian many-body systems modeling. Our results suggest that GCPNet is a powerful, general method for capturing complex geometric and physical interactions within 3D graphs for downstream prediction tasks. The source code, data, and instructions to train new models or reproduce our results are freely available on GitHub.

冷冻电子显微镜（Cryo-EM）已成为确定蛋白质结构，尤其是近年来大型蛋白质复合物和组件的结构的关键技术。Cryo-EM数据分析中的一个关键挑战是从冷冻EM密度图中自动重建精确的蛋白质结构。在这篇综述中，我们简要概述了从冷冻EM密度图构建蛋白质结构的各种深度学习方法，分析其影响，并讨论准备高质量数据集以培训深度学习模型的挑战。展望未来，需要开发更先进的深度学习模型，以有效地将冷冻EM数据与其他互补数据（例如蛋白质序列和Alphafold预测的结构）相结合，以进一步推进该领域。

用于预测蛋白质之间的界面触点的计算方法对于药物发现，因此可以显着地推进替代方法的准确性，例如蛋白质 - 蛋白质对接，蛋白质功能分析工具和其他用于蛋白质生物信息学的计算方法。在这项工作中，我们介绍了几何变压器，一种用于旋转的新型几何不变性的曲线图变压器，用于旋转和平移 - 不变的蛋白质接口接触预测，包装在膨胀的端到端预测管道内。 Deepinteract预测伴侣特异性蛋白质界面触点（即，蛋白质残留物 - 残留物接触）给出了两种蛋白质的3D三级结构作为输入。在严格的基准测试中，深入的蛋白质复杂目标来自第13和第14次CASP-CAPRI实验以及对接基准5，实现14％和1.1％顶部L / 5精度（L：蛋白质单位的长度） ， 分别。在这样做的情况下，使用几何变压器作为其基于图形的骨干，除了与深度兼容的其他图形的神经网络骨架之外，还优于接口接触预测的现有方法，从而验证了几何变压器学习丰富关系的有效性用于3D蛋白质结构下游任务的-Geometric特征。

Panoptic Part Segmentation (PPS) unifies panoptic segmentation and part segmentation into one task. Previous works utilize separated approaches to handle thing, stuff, and part predictions without shared computation and task association. We aim to unify these tasks at the architectural level, designing the first end-to-end unified framework named Panoptic-PartFormer. Moreover, we find the previous metric PartPQ biases to PQ. To handle both issues, we make the following contributions: Firstly, we design a meta-architecture that decouples part feature and things/stuff feature, respectively. We model things, stuff, and parts as object queries and directly learn to optimize all three forms of prediction as a unified mask prediction and classification problem. We term our model as Panoptic-PartFormer. Secondly, we propose a new metric Part-Whole Quality (PWQ) to better measure such task from both pixel-region and part-whole perspectives. It can also decouple the error for part segmentation and panoptic segmentation. Thirdly, inspired by Mask2Former, based on our meta-architecture, we propose Panoptic-PartFormer++ and design a new part-whole cross attention scheme to further boost part segmentation qualities. We design a new part-whole interaction method using masked cross attention. Finally, the extensive ablation studies and analysis demonstrate the effectiveness of both Panoptic-PartFormer and Panoptic-PartFormer++. Compared with previous Panoptic-PartFormer, our Panoptic-PartFormer++ achieves 2% PartPQ and 3% PWQ improvements on the Cityscapes PPS dataset and 5% PartPQ on the Pascal Context PPS dataset. On both datasets, Panoptic-PartFormer++ achieves new state-of-the-art results with a significant cost drop of 70% on GFlops and 50% on parameters. Our models can serve as a strong baseline and aid future research in PPS. Code will be available.

Rankings are widely collected in various real-life scenarios, leading to the leakage of personal information such as users' preferences on videos or news. To protect rankings, existing works mainly develop privacy protection on a single ranking within a set of ranking or pairwise comparisons of a ranking under the $\epsilon$-differential privacy. This paper proposes a novel notion called $\epsilon$-ranking differential privacy for protecting ranks. We establish the connection between the Mallows model (Mallows, 1957) and the proposed $\epsilon$-ranking differential privacy. This allows us to develop a multistage ranking algorithm to generate synthetic rankings while satisfying the developed $\epsilon$-ranking differential privacy. Theoretical results regarding the utility of synthetic rankings in the downstream tasks, including the inference attack and the personalized ranking tasks, are established. For the inference attack, we quantify how $\epsilon$ affects the estimation of the true ranking based on synthetic rankings. For the personalized ranking task, we consider varying privacy preferences among users and quantify how their privacy preferences affect the consistency in estimating the optimal ranking function. Extensive numerical experiments are carried out to verify the theoretical results and demonstrate the effectiveness of the proposed synthetic ranking algorithm.

In this work, we focus on instance-level open vocabulary segmentation, intending to expand a segmenter for instance-wise novel categories without mask annotations. We investigate a simple yet effective framework with the help of image captions, focusing on exploiting thousands of object nouns in captions to discover instances of novel classes. Rather than adopting pretrained caption models or using massive caption datasets with complex pipelines, we propose an end-to-end solution from two aspects: caption grounding and caption generation. In particular, we devise a joint Caption Grounding and Generation (CGG) framework based on a Mask Transformer baseline. The framework has a novel grounding loss that performs explicit and implicit multi-modal feature alignments. We further design a lightweight caption generation head to allow for additional caption supervision. We find that grounding and generation complement each other, significantly enhancing the segmentation performance for novel categories. We conduct extensive experiments on the COCO dataset with two settings: Open Vocabulary Instance Segmentation (OVIS) and Open Set Panoptic Segmentation (OSPS). The results demonstrate the superiority of our CGG framework over previous OVIS methods, achieving a large improvement of 6.8% mAP on novel classes without extra caption data. Our method also achieves over 15% PQ improvements for novel classes on the OSPS benchmark under various settings.

Temporal sentence grounding (TSG) aims to identify the temporal boundary of a specific segment from an untrimmed video by a sentence query. All existing works first utilize a sparse sampling strategy to extract a fixed number of video frames and then conduct multi-modal interactions with query sentence for reasoning. However, we argue that these methods have overlooked two indispensable issues: 1) Boundary-bias: The annotated target segment generally refers to two specific frames as corresponding start and end timestamps. The video downsampling process may lose these two frames and take the adjacent irrelevant frames as new boundaries. 2) Reasoning-bias: Such incorrect new boundary frames also lead to the reasoning bias during frame-query interaction, reducing the generalization ability of model. To alleviate above limitations, in this paper, we propose a novel Siamese Sampling and Reasoning Network (SSRN) for TSG, which introduces a siamese sampling mechanism to generate additional contextual frames to enrich and refine the new boundaries. Specifically, a reasoning strategy is developed to learn the inter-relationship among these frames and generate soft labels on boundaries for more accurate frame-query reasoning. Such mechanism is also able to supplement the absent consecutive visual semantics to the sampled sparse frames for fine-grained activity understanding. Extensive experiments demonstrate the effectiveness of SSRN on three challenging datasets.

Brain midline shift (MLS) is one of the most critical factors to be considered for clinical diagnosis and treatment decision-making for intracranial hemorrhage. Existing computational methods on MLS quantification not only require intensive labeling in millimeter-level measurement but also suffer from poor performance due to their dependence on specific landmarks or simplified anatomical assumptions. In this paper, we propose a novel semi-supervised framework to accurately measure the scale of MLS from head CT scans. We formulate the MLS measurement task as a deformation estimation problem and solve it using a few MLS slices with sparse labels. Meanwhile, with the help of diffusion models, we are able to use a great number of unlabeled MLS data and 2793 non-MLS cases for representation learning and regularization. The extracted representation reflects how the image is different from a non-MLS image and regularization serves an important role in the sparse-to-dense refinement of the deformation field. Our experiment on a real clinical brain hemorrhage dataset has achieved state-of-the-art performance and can generate interpretable deformation fields.

It is crucial to evaluate the quality and determine the optimal number of clusters in cluster analysis. In this paper, the multi-granularity characterization of the data set is carried out to obtain the hyper-balls. The cluster internal evaluation index based on hyper-balls(HCVI) is defined. Moreover, a general method for determining the optimal number of clusters based on HCVI is proposed. The proposed methods can evaluate the clustering results produced by the several classic methods and determine the optimal cluster number for data sets containing noises and clusters with arbitrary shapes. The experimental results on synthetic and real data sets indicate that the new index outperforms existing ones.

Normalizing flow is a class of deep generative models for efficient sampling and density estimation. In practice, the flow often appears as a chain of invertible neural network blocks; to facilitate training, existing works have regularized flow trajectories and designed special network architectures. The current paper develops a neural ODE flow network inspired by the Jordan-Kinderleherer-Otto (JKO) scheme, which allows efficient block-wise training of the residual blocks and avoids inner loops of score matching or variational learning. As the JKO scheme unfolds the dynamic of gradient flow, the proposed model naturally stacks residual network blocks one-by-one, reducing the memory load and difficulty of performing end-to-end training of deep flow networks. We also develop adaptive time reparameterization of the flow network with a progressive refinement of the trajectory in probability space, which improves the model training efficiency and accuracy in practice. Using numerical experiments with synthetic and real data, we show that the proposed JKO-iFlow model achieves similar or better performance in generating new samples compared with existing flow and diffusion models at a significantly reduced computational and memory cost.