Generating desirable molecular structures in 3D is a fundamental problem for drug discovery. Despite the considerable progress we have achieved, existing methods usually generate molecules in atom resolution and ignore intrinsic local structures such as rings, which leads to poor quality in generated structures, especially when generating large molecules. Fragment-based molecule generation is a promising strategy, however, it is nontrivial to be adapted for 3D non-autoregressive generations because of the combinational optimization problems. In this paper, we utilize a coarse-to-fine strategy to tackle this problem, in which a Hierarchical Diffusion-based model (i.e.~HierDiff) is proposed to preserve the validity of local segments without relying on autoregressive modeling. Specifically, HierDiff first generates coarse-grained molecule geometries via an equivariant diffusion process, where each coarse-grained node reflects a fragment in a molecule. Then the coarse-grained nodes are decoded into fine-grained fragments by a message-passing process and a newly designed iterative refined sampling module. Lastly, the fine-grained fragments are then assembled to derive a complete atomic molecular structure. Extensive experiments demonstrate that HierDiff consistently improves the quality of molecule generation over existing methods
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Accurate segmentation of topological tubular structures, such as blood vessels and roads, is crucial in various fields, ensuring accuracy and efficiency in downstream tasks. However, many factors complicate the task, including thin local structures and variable global morphologies. In this work, we note the specificity of tubular structures and use this knowledge to guide our DSCNet to simultaneously enhance perception in three stages: feature extraction, feature fusion, and loss constraint. First, we propose a dynamic snake convolution to accurately capture the features of tubular structures by adaptively focusing on slender and tortuous local structures. Subsequently, we propose a multi-view feature fusion strategy to complement the attention to features from multiple perspectives during feature fusion, ensuring the retention of important information from different global morphologies. Finally, a continuity constraint loss function, based on persistent homology, is proposed to constrain the topological continuity of the segmentation better. Experiments on 2D and 3D datasets show that our DSCNet provides better accuracy and continuity on the tubular structure segmentation task compared with several methods. Our codes will be publicly available.
Image blending aims to combine multiple images seamlessly. It remains challenging for existing 2D-based methods, especially when input images are misaligned due to differences in 3D camera poses and object shapes. To tackle these issues, we propose a 3D-aware blending method using generative Neural Radiance Fields (NeRF), including two key components: 3D-aware alignment and 3D-aware blending. For 3D-aware alignment, we first estimate the camera pose of the reference image with respect to generative NeRFs and then perform 3D local alignment for each part. To further leverage 3D information of the generative NeRF, we propose 3D-aware blending that directly blends images on the NeRF's latent representation space, rather than raw pixel space. Collectively, our method outperforms existing 2D baselines, as validated by extensive quantitative and qualitative evaluations with FFHQ and AFHQ-Cat.
This paper presents a novel framework called HST for semi-supervised video object segmentation (VOS). HST extracts image and video features using the latest Swin Transformer and Video Swin Transformer to inherit their inductive bias for the spatiotemporal locality, which is essential for temporally coherent VOS. To take full advantage of the image and video features, HST casts image and video features as a query and memory, respectively. By applying efficient memory read operations at multiple scales, HST produces hierarchical features for the precise reconstruction of object masks. HST shows effectiveness and robustness in handling challenging scenarios with occluded and fast-moving objects under cluttered backgrounds. In particular, HST-B outperforms the state-of-the-art competitors on multiple popular benchmarks, i.e., YouTube-VOS (85.0%), DAVIS 2017 (85.9%), and DAVIS 2016 (94.0%).
Generative Adversarial Networks (GANs) and their variants have achieved remarkable success on natural images. However, their performance degrades when applied to remote sensing (RS) images, and the discriminator often suffers from the overfitting problem. In this paper, we examine the differences between natural and RS images and find that the intrinsic dimensions of RS images are much lower than those of natural images. As the discriminator is more susceptible to overfitting on data with lower intrinsic dimension, it focuses excessively on local characteristics of RS training data and disregards the overall structure of the distribution, leading to a faulty generation model. In respond, we propose a novel approach that leverages the real data manifold to constrain the discriminator and enhance the model performance. Specifically, we introduce a learnable information-theoretic measure to capture the real data manifold. Building upon this measure, we propose manifold alignment regularization, which mitigates the discriminator's overfitting and improves the quality of generated samples. Moreover, we establish a unified GAN framework for manifold alignment, applicable to both supervised and unsupervised RS image generation tasks.
Text-based person search (TBPS) is a challenging task that aims to search pedestrian images with the same identity from an image gallery given a query text. In recent years, TBPS has made remarkable progress and state-of-the-art methods achieve superior performance by learning local fine-grained correspondence between images and texts. However, most existing methods rely on explicitly generated local parts to model fine-grained correspondence between modalities, which is unreliable due to the lack of contextual information or the potential introduction of noise. Moreover, existing methods seldom consider the information inequality problem between modalities caused by image-specific information. To address these limitations, we propose an efficient joint Multi-level Alignment Network (MANet) for TBPS, which can learn aligned image/text feature representations between modalities at multiple levels, and realize fast and effective person search. Specifically, we first design an image-specific information suppression module, which suppresses image background and environmental factors by relation-guided localization and channel attention filtration respectively. This module effectively alleviates the information inequality problem and realizes the alignment of information volume between images and texts. Secondly, we propose an implicit local alignment module to adaptively aggregate all pixel/word features of image/text to a set of modality-shared semantic topic centers and implicitly learn the local fine-grained correspondence between modalities without additional supervision and cross-modal interactions. And a global alignment is introduced as a supplement to the local perspective. The cooperation of global and local alignment modules enables better semantic alignment between modalities. Extensive experiments on multiple databases demonstrate the effectiveness and superiority of our MANet.
The notion of local intrinsic dimensionality (LID) is an important advancement in data dimensionality analysis, with applications in data mining, machine learning and similarity search problems. Existing distance-based LID estimators were designed for tabular datasets encompassing data points represented as vectors in a Euclidean space. After discussing their limitations for graph-structured data considering graph embeddings and graph distances, we propose NC-LID, a novel LID-related measure for quantifying the discriminatory power of the shortest-path distance with respect to natural communities of nodes as their intrinsic localities. It is shown how this measure can be used to design LID-aware graph embedding algorithms by formulating two LID-elastic variants of node2vec with personalized hyperparameters that are adjusted according to NC-LID values. Our empirical analysis of NC-LID on a large number of real-world graphs shows that this measure is able to point to nodes with high link reconstruction errors in node2vec embeddings better than node centrality metrics. The experimental evaluation also shows that the proposed LID-elastic node2vec extensions improve node2vec by better preserving graph structure in generated embeddings.
Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in capturing the hierarchical graph representation which plays an important role in graph classification. In this paper, we innovatively propose hierarchical graph capsule network (HGCN) that can jointly learn node embeddings and extract graph hierarchies. Specifically, disentangled graph capsules are established by identifying heterogeneous factors underlying each node, such that their instantiation parameters represent different properties of the same entity. To learn the hierarchical representation, HGCN characterizes the part-whole relationship between lower-level capsules (part) and higher-level capsules (whole) by explicitly considering the structure information among the parts. Experimental studies demonstrate the effectiveness of HGCN and the contribution of each component.
Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.
Video captioning is the task of automatically generating a textual description of the actions in a video. Although previous work (e.g. sequence-to-sequence model) has shown promising results in abstracting a coarse description of a short video, it is still very challenging to caption a video containing multiple fine-grained actions with a detailed description. This paper aims to address the challenge by proposing a novel hierarchical reinforcement learning framework for video captioning, where a high-level Manager module learns to design sub-goals and a low-level Worker module recognizes the primitive actions to fulfill the sub-goal. With this compositional framework to reinforce video captioning at different levels, our approach significantly outperforms all the baseline methods on a newly introduced large-scale dataset for fine-grained video captioning. Furthermore, our non-ensemble model has already achieved the state-of-the-art results on the widely-used MSR-VTT dataset.
Recently, deep learning has achieved very promising results in visual object tracking. Deep neural networks in existing tracking methods require a lot of training data to learn a large number of parameters. However, training data is not sufficient for visual object tracking as annotations of a target object are only available in the first frame of a test sequence. In this paper, we propose to learn hierarchical features for visual object tracking by using tree structure based Recursive Neural Networks (RNN), which have fewer parameters than other deep neural networks, e.g. Convolutional Neural Networks (CNN). First, we learn RNN parameters to discriminate between the target object and background in the first frame of a test sequence. Tree structure over local patches of an exemplar region is randomly generated by using a bottom-up greedy search strategy. Given the learned RNN parameters, we create two dictionaries regarding target regions and corresponding local patches based on the learned hierarchical features from both top and leaf nodes of multiple random trees. In each of the subsequent frames, we conduct sparse dictionary coding on all candidates to select the best candidate as the new target location. In addition, we online update two dictionaries to handle appearance changes of target objects. Experimental results demonstrate that our feature learning algorithm can significantly improve tracking performance on benchmark datasets.
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