Universal Pose Pretraining for Generalizable Vision-Language-Action Policies

Existing Vision-Language-Action (VLA) models often suffer from feature collapse and low training efficiency because they entangle high-level perception with sparse, embodiment-specific action supervision. Since these models typically rely on VLM backbones optimized for Visual Question Answering (VQA), they excel at semantic identification but often overlook subtle 3D state variations that dictate distinct action patterns. To resolve these misalignments, we propose Pose-VLA, a decoupled paradigm that separates VLA training into a pre-training phase for extracting universal 3D spatial priors in a unified camera-centric space, and a post-training phase for efficient embodiment alignment within robot-specific action space. By introducing discrete pose tokens as a universal representation, Pose-VLA seamlessly integrates spatial grounding from diverse 3D datasets with geometry-level trajectories from robotic demonstrations. Our framework follows a two-stage pre-training pipeline, establishing fundamental spatial grounding via poses followed by motion alignment through trajectory supervision. Extensive evaluations demonstrate that Pose-VLA achieves state-of-the-art results on RoboTwin 2.0 with a 79.5% average success rate and competitive performance on LIBERO at 96.0%. Real-world experiments further showcase robust generalization across diverse objects using only 100 demonstrations per task, validating the efficiency of our pre-training paradigm.

Human-in-the-loop Online Rejection Sampling for Robotic Manipulation

Reinforcement learning (RL) is widely used to produce robust robotic manipulation policies, but fine-tuning vision-language-action (VLA) models with RL can be unstable due to inaccurate value estimates and sparse supervision at intermediate steps. In contrast, imitation learning (IL) is easy to train but often underperforms due to its offline nature. In this paper, we propose Hi-ORS, a simple yet effective post-training method that utilizes rejection sampling to achieve both training stability and high robustness. Hi-ORS stabilizes value estimation by filtering out negatively rewarded samples during online fine-tuning, and adopts a reward-weighted supervised training objective to provide dense intermediate-step supervision. For systematic study, we develop an asynchronous inference-training framework that supports flexible online human-in-the-loop corrections, which serve as explicit guidance for learning error-recovery behaviors. Across three real-world tasks and two embodiments, Hi-ORS fine-tunes a pi-base policy to master contact-rich manipulation in just 1.5 hours of real-world training, outperforming RL and IL baselines by a substantial margin in both effectiveness and efficiency. Notably, the fine-tuned policy exhibits strong test-time scalability by reliably executing complex error-recovery behaviors to achieve better performance.

GR-LLMs: Recent Advances in Generative Recommendation Based on Large Language Models

In the past year, Generative Recommendations (GRs) have undergone substantial advancements, especially in leveraging the powerful sequence modeling and reasoning capabilities of Large Language Models (LLMs) to enhance overall recommendation performance. LLM-based GRs are forming a new paradigm that is distinctly different from discriminative recommendations, showing strong potential to replace traditional recommendation systems heavily dependent on complex hand-crafted features. In this paper, we provide a comprehensive survey aimed at facilitating further research of LLM-based GRs. Initially, we outline the general preliminaries and application cases of LLM-based GRs. Subsequently, we introduce the main considerations when LLM-based GRs are applied in real industrial scenarios. Finally, we explore promising directions for LLM-based GRs. We hope that this survey contributes to the ongoing advancement of the GR domain.

Graph Neural Networks in Modern AI-aided Drug Discovery

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive framework for learning the complex topological and geometric features of drug-like molecules, cementing their role in modern molecular modeling. This review provides a comprehensive overview of the methodological foundations and representative applications of GNNs in drug discovery, spanning tasks such as molecular property prediction, virtual screening, molecular generation, biomedical knowledge graph construction, and synthesis planning. Particular attention is given to recent methodological advances, including geometric GNNs, interpretable models, uncertainty quantification, scalable graph architectures, and graph generative frameworks. We also discuss how these models integrate with modern deep learning approaches, such as self-supervised learning, multi-task learning, meta-learning and pre-training. Throughout this review, we highlight the practical challenges and methodological bottlenecks encountered when applying GNNs to real-world drug discovery pipelines, and conclude with a discussion on future directions.

You Only Estimate Once: Unified, One-stage, Real-Time Category-level Articulated Object 6D Pose Estimation for Robotic Grasping

This paper addresses the problem of category-level pose estimation for articulated objects in robotic manipulation tasks. Recent works have shown promising results in estimating part pose and size at the category level. However, these approaches primarily follow a complex multi-stage pipeline that first segments part instances in the point cloud and then estimates the Normalized Part Coordinate Space (NPCS) representation for 6D poses. These approaches suffer from high computational costs and low performance in real-time robotic tasks. To address these limitations, we propose YOEO, a single-stage method that simultaneously outputs instance segmentation and NPCS representations in an end-to-end manner. We use a unified network to generate point-wise semantic labels and centroid offsets, allowing points from the same part instance to vote for the same centroid. We further utilize a clustering algorithm to distinguish points based on their estimated centroid distances. Finally, we first separate the NPCS region of each instance. Then, we align the separated regions with the real point cloud to recover the final pose and size. Experimental results on the GAPart dataset demonstrate the pose estimation capabilities of our proposed single-shot method. We also deploy our synthetically-trained model in a real-world setting, providing real-time visual feedback at 200Hz, enabling a physical Kinova robot to interact with unseen articulated objects. This showcases the utility and effectiveness of our proposed method.

HGCL: Hierarchical Graph Contrastive Learning for User-Item Recommendation

Graph Contrastive Learning (GCL), which fuses graph neural networks with contrastive learning, has evolved as a pivotal tool in user-item recommendations. While promising, existing GCL methods often lack explicit modeling of hierarchical item structures, which represent item similarities across varying resolutions. Such hierarchical item structures are ubiquitous in various items (e.g., online products and local businesses), and reflect their inherent organizational properties that serve as critical signals for enhancing recommendation accuracy. In this paper, we propose Hierarchical Graph Contrastive Learning (HGCL), a novel GCL method that incorporates hierarchical item structures for user-item recommendations. First, HGCL pre-trains a GCL module using cross-layer contrastive learning to obtain user and item representations. Second, HGCL employs a representation compression and clustering method to construct a two-hierarchy user-item bipartite graph. Ultimately, HGCL fine-tunes user and item representations by learning on the hierarchical graph, and then provides recommendations based on user-item interaction scores. Experiments on three widely adopted benchmark datasets ranging from 70K to 382K nodes confirm the superior performance of HGCL over existing baseline models, highlighting the contribution of hierarchical item structures in enhancing GCL methods for recommendation tasks.

Tokenizing Electron Cloud in Protein-Ligand Interaction Learning

The affinity and specificity of protein-molecule binding directly impact functional outcomes, uncovering the mechanisms underlying biological regulation and signal transduction. Most deep-learning-based prediction approaches focus on structures of atoms or fragments. However, quantum chemical properties, such as electronic structures, are the key to unveiling interaction patterns but remain largely underexplored. To bridge this gap, we propose ECBind, a method for tokenizing electron cloud signals into quantized embeddings, enabling their integration into downstream tasks such as binding affinity prediction. By incorporating electron densities, ECBind helps uncover binding modes that cannot be fully represented by atom-level models. Specifically, to remove the redundancy inherent in electron cloud signals, a structure-aware transformer and hierarchical codebooks encode 3D binding sites enriched with electron structures into tokens. These tokenized codes are then used for specific tasks with labels. To extend its applicability to a wider range of scenarios, we utilize knowledge distillation to develop an electron-cloud-agnostic prediction model. Experimentally, ECBind demonstrates state-of-the-art performance across multiple tasks, achieving improvements of 6.42\% and 15.58\% in per-structure Pearson and Spearman correlation coefficients, respectively.

CAP-Net: A Unified Network for 6D Pose and Size Estimation of Categorical Articulated Parts from a Single RGB-D Image

This paper tackles category-level pose estimation of articulated objects in robotic manipulation tasks and introduces a new benchmark dataset. While recent methods estimate part poses and sizes at the category level, they often rely on geometric cues and complex multi-stage pipelines that first segment parts from the point cloud, followed by Normalized Part Coordinate Space (NPCS) estimation for 6D poses. These approaches overlook dense semantic cues from RGB images, leading to suboptimal accuracy, particularly for objects with small parts. To address these limitations, we propose a single-stage Network, CAP-Net, for estimating the 6D poses and sizes of Categorical Articulated Parts. This method combines RGB-D features to generate instance segmentation and NPCS representations for each part in an end-to-end manner. CAP-Net uses a unified network to simultaneously predict point-wise class labels, centroid offsets, and NPCS maps. A clustering algorithm then groups points of the same predicted class based on their estimated centroid distances to isolate each part. Finally, the NPCS region of each part is aligned with the point cloud to recover its final pose and size. To bridge the sim-to-real domain gap, we introduce the RGBD-Art dataset, the largest RGB-D articulated dataset to date, featuring photorealistic RGB images and depth noise simulated from real sensors. Experimental evaluations on the RGBD-Art dataset demonstrate that our method significantly outperforms the state-of-the-art approach. Real-world deployments of our model in robotic tasks underscore its robustness and exceptional sim-to-real transfer capabilities, confirming its substantial practical utility. Our dataset, code and pre-trained models are available on the project page.

PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models

Polymer conformation generation is a critical task that enables atomic-level studies of diverse polymer materials. While significant advances have been made in designing various conformation generation methods for small molecules and proteins, these methods struggle to generate polymer conformations due to polymers' unique structural characteristics. The scarcity of polymer conformation datasets further limits progress, making this promising area largely unexplored. In this work, we propose PolyConf, a pioneering tailored polymer conformation generation method that leverages hierarchical generative models to unlock new possibilities for this task. Specifically, we decompose the polymer conformation into a series of local conformations (i.e., the conformations of its repeating units), generating these local conformations through an autoregressive model. We then generate corresponding orientation transformations via a diffusion model to assemble these local conformations into the complete polymer conformation. Moreover, we develop the first benchmark with a high-quality polymer conformation dataset derived from molecular dynamics simulations to boost related research in this area. The comprehensive evaluation demonstrates that PolyConf consistently generates high-quality polymer conformations, facilitating advancements in polymer modeling and simulation.

A Simple yet Effective DDG Predictor is An Unsupervised Antibody Optimizer and Explainer

The proteins that exist today have been optimized over billions of years of natural evolution, during which nature creates random mutations and selects them. The discovery of functionally promising mutations is challenged by the limited evolutionary accessible regions, i.e., only a small region on the fitness landscape is beneficial. There have been numerous priors used to constrain protein evolution to regions of landscapes with high-fitness variants, among which the change in binding free energy (DDG) of protein complexes upon mutations is one of the most commonly used priors. However, the huge mutation space poses two challenges: (1) how to improve the efficiency of DDG prediction for fast mutation screening; and (2) how to explain mutation preferences and efficiently explore accessible evolutionary regions. To address these challenges, we propose a lightweight DDG predictor (Light-DDG), which adopts a structure-aware Transformer as the backbone and enhances it by knowledge distilled from existing powerful but computationally heavy DDG predictors. Additionally, we augmented, annotated, and released a large-scale dataset containing millions of mutation data for pre-training Light-DDG. We find that such a simple yet effective Light-DDG can serve as a good unsupervised antibody optimizer and explainer. For the target antibody, we propose a novel Mutation Explainer to learn mutation preferences, which accounts for the marginal benefit of each mutation per residue. To further explore accessible evolutionary regions, we conduct preference-guided antibody optimization and evaluate antibody candidates quickly using Light-DDG to identify desirable mutations.