Empowering Chemical Structures with Biological Insights for Scalable Phenotypic Virtual Screening

Motivation: The scalable identification of bioactive compounds is essential for contemporary drug discovery. This process faces a key trade-off: structural screening offers scalability but lacks biological context, whereas high-content phenotypic profiling provides deep biological insights but is resource-intensive. The primary challenge is to extract robust biological signals from noisy data and encode them into representations that do not require biological data at inference. Results: This study presents DECODE (DEcomposing Cellular Observations of Drug Effects), a framework that bridges this gap by empowering chemical representations with intrinsic biological semantics to enable structure-based in silico biological profiling. DECODE leverages limited paired transcriptomic and morphological data as supervisory signals during training, enabling the extraction of a measurement-invariant biological fingerprint from chemical structures and explicit filtering of experimental noise. Our evaluations demonstrate that DECODE retrieves functionally similar drugs in zero-shot settings with over 20% relative improvement over chemical baselines in mechanism-of-action (MOA) prediction. Furthermore, the framework achieves a 6-fold increase in hit rates for novel anti-cancer agents during external validation. Availability and implementation: The codes and datasets of DECODE are available at https://github.com/lian-xiao/DECODE.

NavGSim: High-Fidelity Gaussian Splatting Simulator for Large-Scale Navigation

Simulating realistic environments for robots is widely recognized as a critical challenge in robot learning, particularly in terms of rendering and physical simulation. This challenge becomes even more pronounced in navigation tasks, where trajectories often extend across multiple rooms or entire floors. In this work, we present NavGSim, a Gaussian Splatting-based simulator designed to generate high-fidelity, large-scale navigation environments. Built upon a hierarchical 3D Gaussian Splatting framework, NavGSim enables photorealistic rendering in expansive scenes spanning hundreds of square meters. To simulate navigation collisions, we introduce a Gaussian Splatting-based slice technique that directly extracts navigable areas from reconstructed Gaussians. Additionally, for ease of use, we provide comprehensive NavGSim APIs supporting multi-GPU development, including tools for custom scene reconstruction, robot configuration, policy training, and evaluation. To evaluate NavGSim's effectiveness, we train a Vision-Language-Action (VLA) model using trajectories collected from NavGSim and assess its performance in both simulated and real-world environments. Our results demonstrate that NavGSim significantly enhances the VLA model's scene understanding, enabling the policy to handle diverse navigation queries effectively.

GraspADMM: Improving Dexterous Grasp Synthesis via ADMM Optimization

Synthesizing high-quality dexterous grasps is a fundamental challenge in robot manipulation, requiring adherence to diversity, kinematic feasibility (valid hand-object contact without penetration), and dynamic stability (secure multi-contact forces). The recent framework Dexonomy successfully ensures broad grasp diversity through dense sampling and improves kinematic feasibility via a simulator-based refinement method that excels at resolving exact collisions. However, its reliance on fixed contact points restricts the hand's reachability and prevents the optimization of grasp metrics for dynamic stability. Conversely, purely gradient-based optimizers can maximize dynamic stability but rely on simplified contact approximations that inevitably cause physical penetrations. To bridge this gap, we propose GraspADMM, a novel grasp synthesis framework that preserves sampling-based diversity while improving kinematic feasibility and dynamic stability. By formulating the refinement stage using the Alternating Direction Method of Multipliers (ADMM), we decouple the target contact points on the object from the actual contact locations on the hand. This decomposition allows the pipeline to alternate between updating the target object points to directly maximize dynamic grasp metrics, and adjusting the hand pose to physically reach these targets while strictly respecting collision boundaries. Extensive experiments demonstrate that GraspADMM significantly outperforms state-of-the-art baselines, achieving a nearly 15\% absolute improvement in grasp success rate for type-unaware synthesis and roughly a 100\% relative improvement in type-aware synthesis. Furthermore, our approach maintains robust, physically plausible grasp generation even under extreme low-friction conditions.

Learning Athletic Humanoid Tennis Skills from Imperfect Human Motion Data

Human athletes demonstrate versatile and highly-dynamic tennis skills to successfully conduct competitive rallies with a high-speed tennis ball. However, reproducing such behaviors on humanoid robots is difficult, partially due to the lack of perfect humanoid action data or human kinematic motion data in tennis scenarios as reference. In this work, we propose LATENT, a system that Learns Athletic humanoid TEnnis skills from imperfect human motioN daTa. The imperfect human motion data consist only of motion fragments that capture the primitive skills used when playing tennis rather than precise and complete human-tennis motion sequences from real-world tennis matches, thereby significantly reducing the difficulty of data collection. Our key insight is that, despite being imperfect, such quasi-realistic data still provide priors about human primitive skills in tennis scenarios. With further correction and composition, we learn a humanoid policy that can consistently strike incoming balls under a wide range of conditions and return them to target locations, while preserving natural motion styles. We also propose a series of designs for robust sim-to-real transfer and deploy our policy on the Unitree G1 humanoid robot. Our method achieves surprising results in the real world and can stably sustain multi-shot rallies with human players. Project page: https://zzk273.github.io/LATENT/

Emerging Extrinsic Dexterity in Cluttered Scenes via Dynamics-aware Policy Learning

Extrinsic dexterity leverages environmental contact to overcome the limitations of prehensile manipulation. However, achieving such dexterity in cluttered scenes remains challenging and underexplored, as it requires selectively exploiting contact among multiple interacting objects with inherently coupled dynamics. Existing approaches lack explicit modeling of such complex dynamics and therefore fall short in non-prehensile manipulation in cluttered environments, which in turn limits their practical applicability in real-world environments. In this paper, we introduce a Dynamics-Aware Policy Learning (DAPL) framework that can facilitate policy learning with a learned representation of contact-induced object dynamics in cluttered environments. This representation is learned through explicit world modeling and used to condition reinforcement learning, enabling extrinsic dexterity to emerge without hand-crafted contact heuristics or complex reward shaping. We evaluate our approach in both simulation and the real world. Our method outperforms prehensile manipulation, human teleoperation, and prior representation-based policies by over 25% in success rate on unseen simulated cluttered scenes with varying densities. The real-world success rate reaches around 50% across 10 cluttered scenes, while a practical grocery deployment further demonstrates robust sim-to-real transfer and applicability.

SPAN-Nav: Generalized Spatial Awareness for Versatile Vision-Language Navigation

Recent embodied navigation approaches leveraging Vision-Language Models (VLMs) demonstrate strong generalization in versatile Vision-Language Navigation (VLN). However, reliable path planning in complex environments remains challenging due to insufficient spatial awareness. In this work, we introduce SPAN-Nav, an end-to-end foundation model designed to infuse embodied navigation with universal 3D spatial awareness using RGB video streams. SPAN-Nav extracts spatial priors across diverse scenes through an occupancy prediction task on extensive indoor and outdoor environments. To mitigate the computational burden, we introduce a compact representation for spatial priors, finding that a single token is sufficient to encapsulate the coarse-grained cues essential for navigation tasks. Furthermore, inspired by the Chain-of-Thought (CoT) mechanism, SPAN-Nav utilizes this single spatial token to explicitly inject spatial cues into action reasoning through an end-to end framework. Leveraging multi-task co-training, SPAN-Nav captures task-adaptive cues from generalized spatial priors, enabling robust spatial awareness to generalize even to the task lacking explicit spatial supervision. To support comprehensive spatial learning, we present a massive dataset of 4.2 million occupancy annotations that covers both indoor and outdoor scenes across multi-type navigation tasks. SPAN-Nav achieves state-of-the-art performance across three benchmarks spanning diverse scenarios and varied navigation tasks. Finally, real-world experiments validate the robust generalization and practical reliability of our approach across complex physical scenarios.

Seed2Scale: A Self-Evolving Data Engine for Embodied AI via Small to Large Model Synergy and Multimodal Evaluation

Existing data generation methods suffer from exploration limits, embodiment gaps, and low signal-to-noise ratios, leading to performance degradation during self-iteration. To address these challenges, we propose Seed2Scale, a self-evolving data engine that overcomes the data bottleneck through a heterogeneous synergy of "small-model collection, large-model evaluation, and target-model learning". Starting with as few as four seed demonstrations, the engine employs the lightweight Vision-Language-Action model, SuperTiny, as a dedicated collector, leveraging its strong inductive bias for robust exploration in parallel environments. Concurrently, a pre-trained Vision-Language Model is integrated as a Verifer to autonomously perform success/failure judgment and quality scoring for the massive generated trajectories. Seed2Scale effectively mitigates model collapse, ensuring the stability of the self-evolution process. Experimental results demonstrate that Seed2Scale exhibits signifcant scaling potential: as iterations progress, the success rate of the target model shows a robust upward trend, achieving a performance improvement of 131.2%. Furthermore, Seed2Scale signifcantly outperforms existing data augmentation methods, providing a scalable and cost-effective pathway for the large-scale development of Generalist Embodied AI. Project page: https://terminators2025.github.io/Seed2Scale.github.io

LDA-1B: Scaling Latent Dynamics Action Model via Universal Embodied Data Ingestion

Recent robot foundation models largely rely on large-scale behavior cloning, which imitates expert actions but discards transferable dynamics knowledge embedded in heterogeneous embodied data. While the Unified World Model (UWM) formulation has the potential to leverage such diverse data, existing instantiations struggle to scale to foundation-level due to coarse data usage and fragmented datasets. We introduce LDA-1B, a robot foundation model that scales through universal embodied data ingestion by jointly learning dynamics, policy, and visual forecasting, assigning distinct roles to data of varying quality. To support this regime at scale, we assemble and standardize EI-30k, an embodied interaction dataset comprising over 30k hours of human and robot trajectories in a unified format. Scalable dynamics learning over such heterogeneous data is enabled by prediction in a structured DINO latent space, which avoids redundant pixel-space appearance modeling. Complementing this representation, LDA-1B employs a multi-modal diffusion transformer to handle asynchronous vision and action streams, enabling stable training at the 1B-parameter scale. Experiments in simulation and the real world show LDA-1B outperforms prior methods (e.g., $π_{0.5}$) by up to 21\%, 48\%, and 23\% on contact-rich, dexterous, and long-horizon tasks, respectively. Notably, LDA-1B enables data-efficient fine-tuning, gaining 10\% by leveraging 30\% low-quality trajectories typically harmful and discarded.

G-LNS: Generative Large Neighborhood Search for LLM-Based Automatic Heuristic Design

While Large Language Models (LLMs) have recently shown promise in Automated Heuristic Design (AHD), existing approaches typically formulate AHD around constructive priority rules or parameterized local search guidance, thereby restricting the search space to fixed heuristic forms. Such designs offer limited capacity for structural exploration, making it difficult to escape deep local optima in complex Combinatorial Optimization Problems (COPs). In this work, we propose G-LNS, a generative evolutionary framework that extends LLM-based AHD to the automated design of Large Neighborhood Search (LNS) operators. Unlike prior methods that evolve heuristics in isolation, G-LNS leverages LLMs to co-evolve tightly coupled pairs of destroy and repair operators. A cooperative evaluation mechanism explicitly captures their interaction, enabling the discovery of complementary operator logic that jointly performs effective structural disruption and reconstruction. Extensive experiments on challenging COP benchmarks, such as Traveling Salesman Problems (TSP) and Capacitated Vehicle Routing Problems (CVRP), demonstrate that G-LNS significantly outperforms LLM-based AHD methods as well as strong classical solvers. The discovered heuristics not only achieve near-optimal solutions with reduced computational budgets but also exhibit robust generalization across diverse and unseen instance distributions.

CausalCompass: Evaluating the Robustness of Time-Series Causal Discovery in Misspecified Scenarios

Causal discovery from time series is a fundamental task in machine learning. However, its widespread adoption is hindered by a reliance on untestable causal assumptions and by the lack of robustness-oriented evaluation in existing benchmarks. To address these challenges, we propose CausalCompass, a flexible and extensible benchmark suite designed to assess the robustness of time-series causal discovery (TSCD) methods under violations of modeling assumptions. To demonstrate the practical utility of CausalCompass, we conduct extensive benchmarking of representative TSCD algorithms across eight assumption-violation scenarios. Our experimental results indicate that no single method consistently attains optimal performance across all settings. Nevertheless, the methods exhibiting superior overall performance across diverse scenarios are almost invariably deep learning-based approaches. We further provide hyperparameter sensitivity analyses to deepen the understanding of these findings. We also find, somewhat surprisingly, that NTS-NOTEARS relies heavily on standardized preprocessing in practice, performing poorly in the vanilla setting but exhibiting strong performance after standardization. Finally, our work aims to provide a comprehensive and systematic evaluation of TSCD methods under assumption violations, thereby facilitating their broader adoption in real-world applications. The code and datasets are available at https://github.com/huiyang-yi/CausalCompass.