Drug Discovery

Novel Class Discovery in Point Cloud Segmentation is recently proposed, aiming to leverage knowledge from known classes to automatically segment unlabeled classes within point clouds. The core of this task lies in leveraging the geometric and semantic knowledge of multiple known classes to achieve semantic understanding and segmentation of novel classes.However, existing methods overlook the high-order associations between known and novel classes, relying solely on binary associations for class assignment and novel class reasoning, which leads to less precise semantic segmentation.To address these issues, we introduce a hypergraph structure to model high-order associations among classes, enabling collaborative reasoning from known classes to novel classes, extending beyond traditional binary relations.Additionally, existing methods focus excessively on extracting semantic information when processing point cloud data, neglecting the importance of geometric features. To address this, we introduce Geometric-Aware Prototypes, enhancing the model's ability to capture geometric spatial information.By propagating geometric information through hyperedges, our method enhances the understanding of spatial distributions across classes, improving segmentation accuracy.Significant performance improvements achieved on the SemanticKITTI and SemanticPOSS datasets demonstrate the superiority of our method.

Generalized Category Discovery (GCD) aims to transfer knowledge from known categories to automatically discover new, unseen ones while preserving recognition of the known classes. Despite recent progress, existing GCD approaches typically assume that all data are drawn from the same distribution, which is rarely valid in real-world scenarios. In practice, data often experience simultaneous domain shifts and novel category emergence, causing severe performance degradation of existing systems. To address this challenge, we propose CausalGCD, a causality-inspired framework designed to mitigate domain-shift bias in category discovery. Specifically, we first analyze the causal graph to uncover the relationships among key variables in cross-domain GCD. We then introduce the concept of causal dependency risk and propose a Causal Dependency Risk Estimator to capture causal semantics, further deriving a theoretically computable upper bound to optimize this risk under cross-domain GCD settings. Furthermore, we propose a Causal Geometric Manifold Constraint that enforces invariant manifold-level associations between known and unknown categories across domains, thereby facilitating robust discovery of novel classes. Extensive experiments on the SSB-C and DomainNet benchmarks demonstrate the effectiveness of CausalGCD and highlight the significance of causal reasoning in open-world category discovery.

Generalized Category Discovery (GCD) seeks to uncover novel categories in unlabeled data while preserving recognition of known categories, yet prevailing visual-only pipelines and the loose coupling between supervised learning and discovery often yield brittle boundaries on fine-grained, look-alike categories. We introduce the Analogical Textual Concept Generator (ATCG), a plug-and-play module that analogizes from labeled knowledge to new observations, forming textual concepts for unlabeled samples. Fusing these analogical textual concepts with visual features turns discovery into a visual-textual reasoning process, transferring prior knowledge to novel data and sharpening category separation. ATCG attaches to both parametric and clustering style GCD pipelines and requires no changes to their overall design. Across six benchmarks, ATCG consistently improves overall, known-class, and novel-class performance, with the largest gains on fine-grained data.

Most existing 3D keypoint estimation methods rely on manual annotations or calibrated multi-view images, both of which are expensive to collect.This paper introduces KeyDiff3D, a framework that can accurately predict 3D keypoints from a single image, thus eliminating the need for such expensive data acquisitions.To achieve this, we leverage powerful geometric priors embedded in a pretrained multi-view diffusion model.In our framework, the diffusion model generates multi-view images from a single image, serving as supervision signals to provide 3D geometric cues to our model.We also introduce a 3D feature extractor that transforms implicit 3D priors embedded in the diffusion features into explicit 3D feature volumes.Beyond accurate keypoint estimation, we further introduce a pipeline that enables manipulation of 3D objects generated by the diffusion model.Experimental results on diverse datasets, including Human3.6M, CUB-200-2011, Stanford Dogs, and several in-the-wild and out-of-domain inputs, highlight the effectiveness of our method in terms of accuracy, generalization, and its ability to enable manipulation of 3D objects generated by the diffusion model from a single image.

Feature attribution methods explain the predictions of deep neural networks by assigning importance scores to individual input features. However, most existing methods focus solely on marginal effects, overlooking feature interactions, where groups of features jointly influence model output. Such interactions are especially important in image classification tasks, where semantic meaning often arises from pixel interdependencies rather than isolated features. Existing interaction-based methods for images are either coarse (e.g., superpixel-only) or, fail to satisfy core interpretability axioms. In this work, we introduce H-Sets, a novel two-stage framework for discovering and attributing higher-order feature interactions in image classifiers. First, we detect locally interacting pairs via input Hessians and recursively merge them into semantically coherent sets; segmentation from Segment Anything (SAM) is used as a spatial grouping prior but can be replaced by other segmentations. Second, we attribute each set with IDG-Vis, a set-level extension of Integrated Directional Gradients that integrates directional gradients along pixel-space paths and aggregates them with Harsanyi dividends. While Hessians introduce additional compute at the detection stage, this targeted cost consistently yields saliency maps that are sparser and more faithful. Evaluations across VGG, ResNet, DenseNet and MobileNet models on ImageNet and CUB datasets show that H-Sets generate more interpretable and faithful saliency maps compared to existing methods.

In safety-critical industrial applications, accurately identifying causal relationships and quantifying uncertainty is essential for tasks such as root cause analysis, feature selection, and process optimization. Traditional causal discovery methods inadequately handle nonlinearities and complex uncertainties prevalent in industrial sensor data. To address this, we introduce a novel causal discovery framework that integrates Polynomial Chaos Expansion (PCE) representations of stochastic noise into structural equations. This method effectively captures complex nonlinear couplings and arbitrary noise distributions characteristic of industrial data. We rigorously prove the identifiability of causal structures under mild sparsity conditions on the chaos coefficients, extending linear non-Gaussian acyclic model (LiNGAM) identifiability results. Extensive experiments demonstrate superior accuracy, robustness under non-Gaussian noise conditions, and practical uncertainty quantification. This framework presents a principled, interpretable, and computationally feasible approach to causal analysis in nonlinear uncertain industrial environments.

Continual Generalized Category Discovery (C-GCD) seeks to incrementally discover new categories from unlabeled data and memorize old categories' knowledge, fostering model adaptability in real-world scenarios. Especially, the unlabeled data is from both old and new classes, requiring the model to recognize previously learned classes while discovering. In response, recent efforts focus on devising specific frameworks and various anti-forgetting strategies, striving for a typical stability-plasticity trade-off. Unlike previous studies, in this work, we first revisit these methods and identify that most of these methods over-protect old classes, hampering the accurate discovery of novel ones. To address this challenge, we introduce the Decouple Your Discovery and Memory (DYDM), a dual-branch architecture that decouples the discovery of new classes and the memorization of old classes. The discovery branch is focused on accurately recognizing new classes, while the memory branch consolidates all identified categories in a recursive manner and functions as the inference branch. Importantly, benefiting from the strong knowledge retention ability of the memory branch, the discovery branch can facilitate the recognition of novel classes from the unlabeled data, achieving a win-win outcome between plasticity and stability. Extensive experiments on various datasets and settings demonstrate the superiority of our approach, achieving leads of up to 9.87%, 7.30%, 3.18%, and 8.25%. Furthermore, our framework can integrate with existing approaches, consistently enhancing their performance.

Generalized Category Discovery (GCD) aims to identify both known and novel classes from unlabeled data with the aid of labeled examples. While promising, most existing GCD methods rely on simultaneous access to labeled and unlabeled datasets--an assumption often impractical in real-world deployments. Continual Category Discovery (CCD) relaxes this requirement by adapting a pre-trained model to streaming unlabeled data, yet it typically assumes domain-consistent data distributions. This places a strong limitation on its applicability. In this work, we study Open Continual Category Discovery (OCCD), where the model must robustly discover previously unseen concepts from real-world data streams that may originate from heterogeneous and shifting domains. To address this, we propose an adaptive framework built on three key ideas. First, we propose a weight-aware separation module, which leverages partial unbalanced optimal transport for instance probability modeling and employs binary response spectrum quantization to generate cues for distinguishing known and unknown categories, enabling automatic sample separation. Second, for known categories, we introduce a cross-domain semantic alignment module that incorporates adversarial learning to perform adaptive prototype matching, thereby enhancing robustness against domain shifts. Finally, for unknown categories, we design a category topology consistency constraint that preserves semantic relationships between known and novel classes during distribution shifts. Experiments show our approach excels at discovering new categories while maintaining strong performance on known ones in evolving domains.

For an unlabeled dataset containing both known and unknown categories, Generalized Category Discovery (GCD) aims to classify known categories while discovering unknown ones. Although existing methods achieve promising results on coarse-grained datasets, they struggle in fine-grained scenarios. We observe that attention artifacts where attention maps exhibit abnormally high responses on a few tokens--significantly interfere with fine-grained GCD by causing the model to overemphasize global semantics and overlook discriminative local cues. To address this issue, we propose the Token-Aware Refinement (TAR) framework, a plug-and-play module that mitigates attention artifacts and enhances local information. Unlike conventional approaches that rely solely on the first token for classification, TAR leverages the entire token sequence to better capture fine-grained details. Extensive experiments demonstrate that TAR consistently improves performance across multiple benchmarks. Our code is available at https://github.com/VectorYangYiStar/TAR.

Conventional evaluation methods for multimodal LLMs (MLLMs) lack interpretability and are often insufficient to fully disclose significant capability gaps across models. To address this, we introduce AuditDM, an automated framework that actively discovers and rectifies MLLM failure modes by auditing their divergence. AuditDM fine-tunes an MLLM as an auditor via reinforcement learning to generate challenging questions and counterfactual images that maximize disagreement among target models. Once trained, the auditor uncovers diverse, interpretable exemplars that reveal model weaknesses and serve as annotation-free data for rectification. When applied to SoTA models like Gemma-3 and PaliGemma-2, AuditDM discovers more than 20 distinct failure types. Fine-tuning on these discoveries consistently improves all models across 16 benchmarks, and enables a 3B model to surpass its 28B counterpart. Our results suggest that as data scaling hits diminishing returns, targeted model auditing offers an effective path to model diagnosis and improvement.

Accurately modeling the relationship between perturbations, transcriptional responses, and phenotypic changes is essential for building an AI Virtual Cell (AIVC). However, existing methods typically constrained to modeling direct associations, such as *Perturbation -> RNA* or *Perturbation -> Morphology*, overlook the crucial causal link from RNA to morphology. To bridge this gap, we propose TRIDENT, a cascade generative framework that synthesizes realistic cellular morphology by conditioning on both the perturbation and the corresponding gene expression profile. To train and evaluate this task, we construct MorphoGene, a new dataset pairing L1000 gene expression with Cell Painting images for 98 compounds. TRIDENT significantly outperforms state-of-the-art approaches, achieving up to 7-fold improvement with strong generalization to unseen compounds. In a case study on docetaxel, we validate that RNA-guided synthesis accurately produces the corresponding phenotype. An ablation study further confirms that this RNA conditioning is essential for the model's high fidelity. By explicitly modeling transcriptome-phenome mapping, TRIDENT provides a powerful in silico tool and moves us closer to a predictive virtual cell.