药物发现

Unsupervised landmark and head pose estimation is fundamental in fields like biometrics, augmented reality, and emotion recognition, offering accurate spatial data without relying on labeled datasets. It enhances scalability, adaptability, and generalization across diverse settings, where manual labeling is costly. In this work we exploit Stable Diffusion to approach the challenging problem of unsupervised landmarks and head pose estimation and make following contributions. (a) We propose a semantic-aware landmark localization algorithm including a consistent landmarks selection technique. (b) To encode landmarks and their holistic configuration, we propose learning image-aware textual embedding. (c) A novel algorithm for landmarks-guided 3D head pose estimation is also proposed. (d) We refine the landmarks using head pose by innovating a 3D rendering based augmentation and pose-based batching technique while the refined landmarks, consequently improving the head pose. (e) We report a new state-of-the-art in unsupervised facial landmark estimation across five challenging datasets including AFLW2000, MAFL, Cat-Heads, LS3D and a facial landmark tracking benchmark 300VW. In unsupervised head pose estimation, we outperform existing methods on BIWI and AFLW2000 by visible margins. Moreover, our method provides a significant training speed-up over the existing best unsupervised landmark detection method.

Recent advancements in in-context segmentation generalists have demonstrated significant success in performing various image segmentation tasks using a limited number of labeled example images. However, real-world applications present challenges due to the variability of support examples, which often exhibit quality issues resulting from various sources and inaccurate labeling. How to extract more robust representations from these examples has always been one of the goals of in-context visual learning. In response, we propose UNICL-SAM, to better model the example distribution and extract robust representations to help in-context segmentation. We incorporate an uncertainty probabilistic module to quantify each example's reliability during both the training and testing phases. Utilizing this uncertainty estimation, we introduce an uncertainty-guided graph augmentation and feature refinement strategy, aimed at mitigating the impact of high-uncertainty regions to enhance the learning of robust representations. Subsequently, we construct prototypes for each example by aggregating part information, thereby creating reliable in-context instruction that effectively represents fine-grained local semantics. This approach serves as a valuable complement to traditional global pooling features. Experimental results demonstrate the effectiveness of the proposed framework, underscoring its potential for real-world applications.

Concept-based eXplainable AI (C-XAI) aims to overcome the limitations of traditional saliency maps by converting pixels into human-understandable concepts that are consistent across an entire dataset. A crucial aspect of C-XAI is completeness, which measures how well a set of concepts explains a model's decisions. Among C-XAI methods, Multi-Dimensional Concept Discovery (MCD) effectively improves completeness by breaking down the CNN latent space into distinct and interpretable concept subspaces. However, MCD's explanations can be difficult for humans to understand, raising concerns about their practical utility. To address this, we propose Human-Understandable Multi-dimensional Concept Discovery (HU-MCD). HU-MCD uses the Segment Anything Model for concept identification and implements a CNN-specific input masking technique to reduce noise introduced by traditional masking methods. These changes to MCD, paired with the completeness relation, enable HU-MCD to enhance concept understandability while maintaining explanation faithfulness. Our experiments, including human subject studies, show that HU-MCD provides more precise and reliable explanations than existing C-XAI methods. The code is available at https://github.com/grobruegge/hu-mcd.

Generalized Category Discovery (GCD) typically relies on the pre-trained Vision Transformer (ViT) to extract features from a global receptive field, followed by contrastive learning to simultaneously classify unlabeled known classes and unknown classes without priors. Owing to the deficiency in the modeling capacity for inner-patch local information within ViT, current methods primarily focus on discriminative features at global level. This results in a model with more yet scattered attention, where neither excessive nor insufficient focus can grasp subtle differences to classify fine-grained unknown and known categories. To address this issue, we propose the AptGCD to deliver apt attention for GCD. It mimics the human brain how leveraging visual perception to refine local attention and comprehend global context by proposing a Meta Visual Prompt (MVP) and Prompt Transformer (PT). MVP is introduced into GCD for the first time, refining channel-level attention, while adaptively self-learning unique inner-patch features as prompts to achieve local visual modeling for our prompt transformer. Yet, relying solely on detailed features can lead to skewed judgments. Hence, PT harmonizes local and global representations, guiding the model's interpretation of features through broader contexts, thereby capturing more useful details with less attention. Extensive experiments on seven datasets demonstrate that AptGCD outperforms current methods, it achieves an average proportional 'New' accuracy improvement of approximately 9.2% over SOTA method on the all four fine-grained datasets, establishing a new standard in the field. The code is available at https://github.com/wendy26zhang/AptGCD.

As the data demand for deep learning models increases, active learning (AL) becomes essential to strategically select samples for labeling, which maximizes data efficiency and reduces training costs. Real-world scenarios necessitate the consideration of incomplete data knowledge within AL. Prior works address handling out-of-distribution (OOD) data, while another research direction has focused on category discovery. However, a combined analysis of real-world considerations combining AL with out-of-distribution data and category discovery remains unexplored. To address this gap, we propose Joint Out-of-distribution filtering and data Discovery Active learning (Joda), to uniquely address both challenges simultaneously by filtering out OOD data before selecting candidates for labeling. In contrast to previous methods, we deeply entangle the training procedure with filter and selection to construct a common feature space that aligns known and novel categories while separating OOD samples. Unlike previous works, Joda is highly efficient and completely omits auxiliary models and training access to the unlabeled pool for filtering or selection. In extensive experiments on 18 configurations and 3 metrics, Joda consistently achieves the highest accuracy with the best class discovery to OOD filtering balance compared to state-of-the-art competitor approaches.

Generalized Category Discovery (GCD) is an intriguing open-world problem that has garnered increasing attention. Given a dataset that includes both labelled and unlabelled images, GCD aims to categorize all images in the unlabelled subset, regardless of whether they belong to known or unknown classes. In GCD, the common practice typically involves applying a spherical projection operator at the end of the self-supervised pretrained backbone, operating within Euclidean or spherical space. However, both of these spaces have been shown to be suboptimal for encoding samples that possess hierarchical structures. In contrast, hyperbolic space exhibits exponential volume growth relative to radius, making it inherently strong at capturing the hierarchical structure of samples from both seen and unseen categories. Therefore, we propose to tackle the category discovery challenge in the hyperbolic space. We introduce HypCD, a simple Hyperbolic framework for learning hierarchy-aware representations and classifiers for generalized Category Discovery. HypCD first transforms the Euclidean embedding space of the backbone network into hyperbolic space, facilitating subsequent representation and classification learning by considering both hyperbolic distance and the angle between samples. This approach is particularly helpful for knowledge transfer from known to unknown categories in GCD. We thoroughly evaluate HypCD on public GCD benchmarks, by applying it to various baseline and state-of-the-art methods, consistently achieving significant improvements.

We present HuMoCon, a novel motion-video understanding framework designed for advanced human behavior analysis. The core of our method is a human motion concept discovery framework that efficiently trains multi-modal encoders to extract semantically meaningful and generalizable features. HuMoCon addresses key challenges in motion concept discovery for understanding and reasoning, including the lack of explicit multi-modality feature alignment and the loss of high-frequency information in masked autoencoding frameworks. Our approach integrates a feature alignment strategy that leverages video for contextual understanding and motion for fine-grained interaction modeling, further with a velocity reconstruction mechanism to enhance high-frequency feature expression and mitigate temporal over-smoothing. Comprehensive experiments on standard benchmarks demonstrate that HuMoCon enables effective motion concept discovery and significantly outperforms state-of-the-art methods in training large models for human motion understanding.

Visual data is used in numerous different scientific workflows ranging from remote sensing to ecology. As the amount of observation data increases, the challenge is not just to make accurate predictions but also to understand the underlying mechanisms for those predictions. Good interpretation is important in scientific workflows, as it allows for better decision-making by providing insights into the data. This paper introduces an automatic way of obtaining such interpretable-by-design models, by learning programs that interleave neural networks. We propose DiSciPLE (Discovering Scientific Programs using LLMs and Evolution) an evolutionary algorithm that leverages common sense and prior knowledge of large language models (LLMs) to create Python programs explaining visual data. Additionally, we propose two improvements: a program critic and a program simplifier to improve our method further to synthesize good programs. On three different real world problems, DiSciPLE learns state-of-the-art programs on novel tasks with no prior literature. For example, we can learn programs with 35% lower error than the closest non-interpretable baseline for population density estimation.

Recently, multi-class anomaly classification has garnered increasing attention. Previous methods directly cluster anomalies but often struggle due to the lack of anomaly-prior knowledge. Acquiring this knowledge faces two issues: the non-prominent and weak-semantics anomalies. In this paper, we propose AnomalyNCD, a multi-class anomaly classification network compatible with different anomaly detection methods. To address the non-prominence of anomalies, we design main element binarization (MEBin) to obtain anomaly-centered images, ensuring anomalies are learned while avoiding the impact of incorrect detections. Next, to learn anomalies with weak semantics, we design mask-guided representation learning, which focuses on isolated anomalies guided by masks and reduces confusion from erroneous inputs through corrected pseudo labels. Finally, to enable flexible classification at both region and image levels, we develop a region merging strategy that determines the overall image category based on the classified anomaly regions. Our method outperforms the state-of-the-art works on the MVTec AD and MTD datasets. Compared with the current methods, AnomalyNCD combined with zero-shot anomaly detection method achieves a 10.8% F1 gain, 8.8% NMI gain, and 9.5% ARI gain on MVTec AD, and 12.8% F1 gain, 5.7% NMI gain, and 10.8% ARI gain on MTD. Code is available at https://github.com/HUST-SLOW/AnomalyNCD.

Generalized Category Discovery (GCD) aims to recognize unlabeled images from known and novel classes by distinguishing novel classes from known ones, while also transferring knowledge from another set of labeled images with known classes. Existing GCD methods rely on self-supervised vision transformers such as DINO for representation learning. However, focusing solely on the global representation of the DINO CLS token introduces an inherent trade-off between discriminability and generalization. In this paper, we introduce an adaptive part discovery and learning method, called APL, which generates consistent object parts and their correspondences across different similar images using a set of shared learnable part queries and DINO part priors, without requiring any additional annotations. More importantly, we propose a novel all-min contrastive loss to learn discriminative yet generalizable part representation, which adaptively highlights discriminative object parts to distinguish similar categories for enhanced discriminability while simultaneously sharing other parts to facilitate knowledge transfer for improved generalization. Our APL can easily be incorporated into different GCD frameworks by replacing their CLS token feature with our part representations, showing significant enhancements on fine-grained datasets.