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Mozi: Governed Autonomy for Drug Discovery LLM Agents

arXiv:2603.03655v1 Announce Type: new Abstract: Tool-augmented large language model (LLM) agents promise to unify scientific reasoning with computation, yet their deployment in high-stakes domains like drug discovery is bottlenecked by two critical barriers: unconstrained tool-use governance and poor long-horizon reliability. In dependency-heavy pharmaceutical pipelines, autonomous agents often drift into irreproducible trajectories, where early-stage hallucinations multiplicatively compound into downstream failures. To overcome this, we present Mozi, a dual-layer architecture that bridges the flexibility of generative AI with the deterministic rigor of computational biology. Layer A (Control Plane) establishes a governed supervisor--worker hierarchy that enforces role-based tool isolation, limits execution to constrained action spaces, and drives reflection-based replanning. Layer B (Workflow Plane) operationalizes canonical drug discovery stages -- from Target Identification to Lead Optimization -- as stateful, composable skill graphs. This layer integrates strict data contracts and strategic human-in-the-loop (HITL) checkpoints to safeguard scientific validity at high-uncertainty decision boundaries. Operating on the design principle of ``free-form reasoning for safe tasks, structured execution for long-horizon pipelines,'' Mozi provides built-in robustness mechanisms and trace-level audibility to completely mitigate error accumulation. We evaluate Mozi on PharmaBench, a curated benchmark for biomedical agents, demonstrating superior orchestration accuracy over existing baselines. Furthermore, through end-to-end therapeutic case studies, we demonstrate Mozi's ability to navigate massive chemical spaces, enforce stringent toxicity filters, and generate highly competitive in silico candidates, effectively transforming the LLM from a fragile conversationalist into a reliable, governed co-scientist.
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Can Large Language Models Derive New Knowledge? A Dynamic Benchmark for Biological Knowledge Discovery

arXiv:2603.03322v1 Announce Type: cross Abstract: Recent advancements in Large Language Model (LLM) agents have demonstrated remarkable potential in automatic knowledge discovery. However, rigorously evaluating an AI's capacity for knowledge discovery remains a critical challenge. Existing benchmarks predominantly rely on static datasets, leading to inevitable data contamination where models have likely seen the evaluation knowledge during training. Furthermore, the rapid release cycles of modern LLMs render static benchmarks quickly outdated, failing to assess the ability to discover truly new knowledge. To address these limitations, we propose DBench-Bio, a dynamic and fully automated benchmark designed to evaluate AI's biological knowledge discovery ability. DBench-Bio employs a three-stage pipeline: (1) data acquisition of rigorous, authoritative paper abstracts; (2) QA extraction utilizing LLMs to synthesize scientific hypothesis questions and corresponding discovery answers; and (3) QA filter to ensure quality based on relevance, clarity, and centrality. We instantiate this pipeline to construct a monthly-updated benchmark covering 12 biomedical sub-domains. Extensive evaluations of SOTA models reveal current limitations in discovering new knowledge. Our work provides the first dynamic, automatic framework for assessing the new knowledge discovery capabilities of AI systems, establishing a living, evolving resource for AI research community to catalyze the development of knowledge discovery.
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CubeComposer: Spatio-Temporal Autoregressive 4K 360{\deg} Video Generation from Perspective Video

arXiv:2603.04291v1 Announce Type: cross Abstract: Generating high-quality 360{\deg} panoramic videos from perspective input is one of the crucial applications for virtual reality (VR), whereby high-resolution videos are especially important for immersive experience. Existing methods are constrained by computational limitations of vanilla diffusion models, only supporting $\leq$ 1K resolution native generation and relying on suboptimal post super-resolution to increase resolution. We introduce CubeComposer, a novel spatio-temporal autoregressive diffusion model that natively generates 4K-resolution 360{\deg} videos. By decomposing videos into cubemap representations with six faces, CubeComposer autoregressively synthesizes content in a well-planned spatio-temporal order, reducing memory demands while enabling high-resolution output. Specifically, to address challenges in multi-dimensional autoregression, we propose: (1) a spatio-temporal autoregressive strategy that orchestrates 360{\deg} video generation across cube faces and time windows for coherent synthesis; (2) a cube face context management mechanism, equipped with a sparse context attention design to improve efficiency; and (3) continuity-aware techniques, including cube-aware positional encoding, padding, and blending to eliminate boundary seams. Extensive experiments on benchmark datasets demonstrate that CubeComposer outperforms state-of-the-art methods in native resolution and visual quality, supporting practical VR application scenarios. Project page: https://lg-li.github.io/project/cubecomposer
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Dual-Modality Multi-Stage Adversarial Safety Training: Robustifying Multimodal Web Agents Against Cross-Modal Attacks

arXiv:2603.04364v1 Announce Type: cross Abstract: Multimodal web agents that process both screenshots and accessibility trees are increasingly deployed to interact with web interfaces, yet their dual-stream architecture opens an underexplored attack surface: an adversary who injects content into the webpage DOM simultaneously corrupts both observation channels with a consistent deceptive narrative. Our vulnerability analysis on MiniWob++ reveals that attacks including a visual component far outperform text-only injections, exposing critical gaps in text-centric VLM safety training. Motivated by this finding, we propose Dual-Modality Multi-Stage Adversarial Safety Training (DMAST), a framework that formalizes the agent-attacker interaction as a two-player zero-sum Markov game and co-trains both players through a three-stage pipeline: (1) imitation learning from a strong teacher model, (2) oracle-guided supervised fine-tuning that uses a novel zero-acknowledgment strategy to instill task-focused reasoning under adversarial noise, and (3) adversarial reinforcement learning via Group Relative Policy Optimization (GRPO) self-play. On out-of-distribution tasks, DMAST substantially mitigates adversarial risks while simultaneously doubling task completion efficiency. Our approach significantly outperforms established training-based and prompt-based defenses, demonstrating genuine co-evolutionary progress and robust generalization to complex, unseen environments.
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Conjuring Semantic Similarity

arXiv:2410.16431v3 Announce Type: replace Abstract: The semantic similarity between sample expressions measures the distance between their latent 'meaning'. These meanings are themselves typically represented by textual expressions. We propose a novel approach whereby the semantic similarity among textual expressions is based not on other expressions they can be rephrased as, but rather based on the imagery they evoke. While this is not possible with humans, generative models allow us to easily visualize and compare generated images, or their distribution, evoked by a textual prompt. Therefore, we characterize the semantic similarity between two textual expressions simply as the distance between image distributions they induce, or 'conjure.' We show that by choosing the Jeffreys divergence between the reverse-time diffusion stochastic differential equations (SDEs) induced by each textual expression, this can be directly computed via Monte-Carlo sampling. Our method contributes a novel perspective on semantic similarity that not only aligns with human-annotated scores, but also opens up new avenues for the evaluation of text-conditioned generative models while offering better interpretability of their learnt representations.
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Uni-NTFM: A Unified Foundation Model for EEG Signal Representation Learning

arXiv:2509.24222v2 Announce Type: replace-cross Abstract: Current foundation models for electroencephalography (EEG) rely on architectures adapted from computer vision or natural language processing, typically treating neural signals as pixel grids or token sequences. This approach overlooks that the neural activity is activated by diverse sparse coding across a complex geometric topological cortex. Inspired by biological neural mechanisms, we propose the Unified Neural Topological Foundation Model (Uni-NTFM), an architecture rooted in three core neuroscience principles. In detail, to align with the brain's decoupled coding mechanism, we design the Heterogeneous Feature Projection Module. This module simultaneously encodes both time-domain non-stationary transients and frequency-domain steady-state rhythms, ensuring high quality in both waveform morphology and spectral rhythms. Moreover, we introduce a Topological Embedding mechanism to inject structured spatial priors and align different sensor configurations onto a unified latent functional topography, effectively reconstructing the geometry of brain regions. Furthermore, we achieve functional modularization and sparse coding efficiency of biological networks by constructing the Mixture-of-Experts Transformer network. This dynamic routing mechanism assigns different signal patterns and tasks to specialized neural subnetworks, and effectively preventing task interference while increasing the model capacity to record-breaking 1.9 billion parameters. Uni-NTFM is pre-trained on a diverse corpus comprising 28,000 hours of EEG data, and outperforms existing models across nine distinct downstream tasks under both linear probing and fine-tuning settings, demonstrating that aligning model architecture with neural mechanisms is significant to learn universal representations and achieve generalizable brain decoding. Our code is available at: https://anonymous.4open.science/r/Uni-NTFM-0924.
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Geometry-Guided Reinforcement Learning for Multi-view Consistent 3D Scene Editing

arXiv:2603.03143v1 Announce Type: cross Abstract: Leveraging the priors of 2D diffusion models for 3D editing has emerged as a promising paradigm. However, maintaining multi-view consistency in edited results remains challenging, and the extreme scarcity of 3D-consistent editing paired data renders supervised fine-tuning (SFT), the most effective training strategy for editing tasks, infeasible. In this paper, we observe that, while generating multi-view consistent 3D content is highly challenging, verifying 3D consistency is tractable, naturally positioning reinforcement learning (RL) as a feasible solution. Motivated by this, we propose \textbf{RL3DEdit}, a single-pass framework driven by RL optimization with novel rewards derived from the 3D foundation model, VGGT. Specifically, we leverage VGGT's robust priors learned from massive real-world data, feed the edited images, and utilize the output confidence maps and pose estimation errors as reward signals, effectively anchoring the 2D editing priors onto a 3D-consistent manifold via RL. Extensive experiments demonstrate that RL3DEdit achieves stable multi-view consistency and outperforms state-of-the-art methods in editing quality with high efficiency. To promote the development of 3D editing, we will release the code and model.
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xLLM Technical Report

arXiv:2510.14686v2 Announce Type: replace-cross Abstract: We introduce xLLM, an intelligent and efficient Large Language Model (LLM) inference framework designed for high-performance, large-scale enterprise-grade serving, with deep optimizations for diverse AI accelerators. To address these challenges, xLLM builds a novel decoupled service-engine architecture. At the service layer, xLLM-Service features an intelligent scheduling module that efficiently processes multimodal requests and co-locates online and offline tasks through unified elastic scheduling to maximize cluster utilization. This module also relies on a workload-adaptive dynamic Prefill-Decode (PD) disaggregation policy and a novel Encode-Prefill-Decode (EPD) disaggregation policy designed for multimodal inputs. Furthermore, it incorporates a distributed architecture to provide global KV Cache management and robust fault-tolerant capabilities for high availability. At the engine layer, xLLM-Engine co-optimizes system and algorithm designs to fully saturate computing resources. This is achieved through comprehensive multi-layer execution pipeline optimizations, an adaptive graph mode and an xTensor memory management. xLLM-Engine also further integrates algorithmic enhancements such as optimized speculative decoding and dynamic EPLB, collectively serving to substantially boost throughput and inference efficiency. Extensive evaluations demonstrate that xLLM delivers significantly superior performance and resource efficiency. Under identical TPOT constraints, xLLM achieves throughput up to 1.7x that of MindIE and 2.2x that of vLLM-Ascend with Qwen-series models, while maintaining an average throughput of 1.7x that of MindIE with Deepseek-series models. xLLM framework is publicly available at https://github.com/jd-opensource/xllm and https://github.com/jd-opensource/xllm-service.
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