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Received — 5 March 2026 ⏭ cs.AI, q-bio.NC updates on arXiv.org

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.

Specification-Driven Generation and Evaluation of Discrete-Event World Models via the DEVS Formalism

arXiv:2603.03784v1 Announce Type: new Abstract: World models are essential for planning and evaluation in agentic systems, yet existing approaches lie at two extremes: hand-engineered simulators that offer consistency and reproducibility but are costly to adapt, and implicit neural models that are flexible but difficult to constrain, verify, and debug over long horizons. We seek a principled middle ground that combines the reliability of explicit simulators with the flexibility of learned models, allowing world models to be adapted during online execution. By targeting a broad class of environments whose dynamics are governed by the ordering, timing, and causality of discrete events, such as queueing and service operations, embodied task planning, and message-mediated multi-agent coordination, we advocate explicit, executable discrete-event world models synthesized directly from natural-language specifications. Our approach adopts the DEVS formalism and introduces a staged LLM-based generation pipeline that separates structural inference of component interactions from component-level event and timing logic. To evaluate generated models without a unique ground truth, simulators emit structured event traces that are validated against specification-derived temporal and semantic constraints, enabling reproducible verification and localized diagnostics. Together, these contributions produce world models that are consistent over long-horizon rollouts, verifiable from observable behavior, and efficient to synthesize on demand during online execution.

Merlin: A Computed Tomography Vision-Language Foundation Model and Dataset

arXiv:2406.06512v2 Announce Type: replace-cross Abstract: The large volume of abdominal computed tomography (CT) scans coupled with the shortage of radiologists have intensified the need for automated medical image analysis tools. Previous state-of-the-art approaches for automated analysis leverage vision-language models (VLMs) that jointly model images and radiology reports. However, current medical VLMs are generally limited to 2D images and short reports. Here to overcome these shortcomings for abdominal CT interpretation, we introduce Merlin, a 3D VLM that learns from volumetric CT scans, electronic health record data and radiology reports. This approach is enabled by a multistage pretraining framework that does not require additional manual annotations. We trained Merlin using a high-quality clinical dataset of paired CT scans (>6 million images from 15,331 CT scans), diagnosis codes (>1.8 million codes) and radiology reports (>6 million tokens). We comprehensively evaluated Merlin on 6 task types and 752 individual tasks that covered diagnostic, prognostic and quality-related tasks. The non-adapted (off-the-shelf) tasks included zero-shot classification of findings (30 findings), phenotype classification (692 phenotypes) and zero-shot cross-modal retrieval (image-to-findings and image-to-impression). The model-adapted tasks included 5-year chronic disease prediction (6 diseases), radiology report generation and 3D semantic segmentation (20 organs). We validated Merlin at scale, with internal testing on 5,137 CT scans and external testing on 44,098 CT scans from 3 independent sites and 2 public datasets. The results demonstrated high generalization across institutions and anatomies. Merlin outperformed 2D VLMs, CT foundation models and off-the-shelf radiology models. We also release our trained models, code, and dataset, available at: https://github.com/StanfordMIMI/Merlin.

Towards Personalized Deep Research: Benchmarks and Evaluations

arXiv:2509.25106v3 Announce Type: replace-cross Abstract: Deep Research Agents (DRAs) can autonomously conduct complex investigations and generate comprehensive reports, demonstrating strong real-world potential. However, existing evaluations mostly rely on close-ended benchmarks, while open-ended deep research benchmarks remain scarce and typically neglect personalized scenarios. To bridge this gap, we introduce Personalized Deep Research Bench (PDR-Bench), the first benchmark for evaluating personalization in DRAs. It pairs 50 diverse research tasks across 10 domains with 25 authentic user profiles that combine structured persona attributes with dynamic real-world contexts, yielding 250 realistic user-task queries. To assess system performance, we propose the PQR Evaluation Framework, which jointly measures Personalization Alignment, Content Quality, and Factual Reliability. Our experiments on a range of systems highlight current capabilities and limitations in handling personalized deep research. This work establishes a rigorous foundation for developing and evaluating the next generation of truly personalized AI research assistants.

Rigidity-Aware Geometric Pretraining for Protein Design and Conformational Ensembles

arXiv:2603.02406v1 Announce Type: cross Abstract: Generative models have recently advanced $\textit{de novo}$ protein design by learning the statistical regularities of natural structures. However, current approaches face three key limitations: (1) Existing methods cannot jointly learn protein geometry and design tasks, where pretraining can be a solution; (2) Current pretraining methods mostly rely on local, non-rigid atomic representations for property prediction downstream tasks, limiting global geometric understanding for protein generation tasks; and (3) Existing approaches have yet to effectively model the rich dynamic and conformational information of protein structures. To overcome these issues, we introduce $\textbf{RigidSSL}$ ($\textit{Rigidity-Aware Self-Supervised Learning}$), a geometric pretraining framework that front-loads geometry learning prior to generative finetuning. Phase I (RigidSSL-Perturb) learns geometric priors from 432K structures from the AlphaFold Protein Structure Database with simulated perturbations. Phase II (RigidSSL-MD) refines these representations on 1.3K molecular dynamics trajectories to capture physically realistic transitions. Underpinning both phases is a bi-directional, rigidity-aware flow matching objective that jointly optimizes translational and rotational dynamics to maximize mutual information between conformations. Empirically, RigidSSL variants improve designability by up to 43\% while enhancing novelty and diversity in unconditional generation. Furthermore, RigidSSL-Perturb improves the success rate by 5.8\% in zero-shot motif scaffolding and RigidSSL-MD captures more biophysically realistic conformational ensembles in G protein-coupled receptor modeling. The code is available at: https://github.com/ZhanghanNi/RigidSSL.git.

Chain of World: World Model Thinking in Latent Motion

arXiv:2603.03195v1 Announce Type: cross Abstract: Vision-Language-Action (VLA) models are a promising path toward embodied intelligence, yet they often overlook the predictive and temporal-causal structure underlying visual dynamics. World-model VLAs address this by predicting future frames, but waste capacity reconstructing redundant backgrounds. Latent-action VLAs encode frame-to-frame transitions compactly, but lack temporally continuous dynamic modeling and world knowledge. To overcome these limitations, we introduce CoWVLA (Chain-of-World VLA), a new "Chain of World" paradigm that unifies world-model temporal reasoning with a disentangled latent motion representation. First, a pretrained video VAE serves as a latent motion extractor, explicitly factorizing video segments into structure and motion latents. Then, during pre-training, the VLA learns from an instruction and an initial frame to infer a continuous latent motion chain and predict the segment's terminal frame. Finally, during co-fine-tuning, this latent dynamic is aligned with discrete action prediction by jointly modeling sparse keyframes and action sequences in a unified autoregressive decoder. This design preserves the world-model benefits of temporal reasoning and world knowledge while retaining the compactness and interpretability of latent actions, enabling efficient visuomotor learning. Extensive experiments on robotic simulation benchmarks show that CoWVLA outperforms existing world-model and latent-action approaches and achieves moderate computational efficiency, highlighting its potential as a more effective VLA pretraining paradigm. The project website can be found at https://fx-hit.github.io/cowvla-io.

Leverage Knowledge Graph and Large Language Model for Law Article Recommendation: A Case Study of Chinese Criminal Law

arXiv:2410.04949v3 Announce Type: replace-cross Abstract: Judicial efficiency is critical to social stability. However, in many countries worldwide, grassroots courts face substantial case backlogs, and judicial decisions remain heavily dependent on judges' cognitive efforts, with insufficient intelligent tools to enhance efficiency. To address this issue, we propose a highly efficient law article recommendation approach combining a Knowledge Graph (KG) and a Large Language Model (LLM). First, we construct a Case-Enhanced Law Article Knowledge Graph (CLAKG) to store current law articles, historical case information, and their interconnections, alongside an LLM-based automated construction method. Building on this, we propose a closed-loop law article recommendation framework integrating graph embedding-based retrieval and KG-grounded LLM reasoning. Experiments on judgment documents from China Judgments Online demonstrate that our method boosts law article recommendation accuracy from 0.549 to 0.694, outperforming strong baselines significantly. To support reproducibility and future research, all source code and processed datasets are publicly available on GitHub (see Data Availability Statement).

Skywork-Reward-V2: Scaling Preference Data Curation via Human-AI Synergy

arXiv:2507.01352v3 Announce Type: replace-cross Abstract: Despite the critical role of reward models (RMs) in Reinforcement Learning from Human Feedback (RLHF), current state-of-the-art open RMs perform poorly on most existing evaluation benchmarks, failing to capture nuanced human preferences. We hypothesize that this brittleness stems primarily from limitations in preference datasets, which are often narrowly scoped, synthetically labeled, or lack rigorous quality control. To address these challenges, we present SynPref-40M, a large-scale preference dataset comprising 40 million preference pairs. To enable data curation at scale, we design a human-AI synergistic two-stage pipeline that leverages the complementary strengths of human annotation quality and AI scalability. In this pipeline, humans provide verified annotations, while LLMs perform automatic curation based on human guidance. Training on this preference mixture, we introduce Skywork-Reward-V2, a suite of eight reward models ranging from 0.6B to 8B parameters, trained on a carefully curated subset of 26 million preference pairs from SynPref-40M. We demonstrate that Skywork-Reward-V2 is versatile across a wide range of capabilities, including alignment with human preferences, objective correctness, safety, resistance to stylistic biases, and best-of-N scaling. These reward models achieve state-of-the-art performance across seven major reward model benchmarks, outperform generative reward models, and demonstrate strong downstream performance. Ablation studies confirm that effectiveness stems not only from data scale but also from high-quality curation. The Skywork-Reward-V2 series represents substantial progress in open reward models, demonstrating how human-AI curation synergy can unlock significantly higher data quality.

ScaleDoc: Scaling LLM-based Predicates over Large Document Collections

arXiv:2509.12610v2 Announce Type: replace-cross Abstract: Predicates are foundational components in data analysis systems. However, modern workloads increasingly involve unstructured documents, which demands semantic understanding, beyond traditional value-based predicates. Given enormous documents and ad-hoc queries, while Large Language Models (LLMs) demonstrate powerful zero-shot capabilities, their high inference cost leads to unacceptable overhead. Therefore, we introduce \textsc{ScaleDoc}, a novel system that addresses this by decoupling predicate execution into an offline representation phase and an optimized online filtering phase. In the offline phase, \textsc{ScaleDoc} leverages a LLM to generate semantic representations for each document. Online, for each query, it trains a lightweight proxy model on these representations to filter the majority of documents, forwarding only the ambiguous cases to the LLM for final decision. Furthermore, \textsc{ScaleDoc} proposes two core innovations to achieve significant efficiency: (1) a contrastive-learning-based framework that trains the proxy model to generate reliable predicating decision scores; (2) an adaptive cascade mechanism that determines the effective filtering policy while meeting specific accuracy targets. Our evaluations across three datasets demonstrate that \textsc{ScaleDoc} achieves over a 2$\times$ end-to-end speedup and reduces expensive LLM invocations by up to 85\%, making large-scale semantic analysis practical and efficient.

Enhancing Generative Auto-bidding with Offline Reward Evaluation and Policy Search

arXiv:2509.15927v4 Announce Type: replace-cross Abstract: Auto-bidding is a critical tool for advertisers to improve advertising performance. Recent progress has demonstrated that AI-Generated Bidding (AIGB), which learns a conditional generative planner from offline data, achieves superior performance compared to typical offline reinforcement learning (RL)-based auto-bidding methods. However, existing AIGB methods still face a performance bottleneck due to their inherent inability to explore beyond the static dataset with feedback. To address this, we propose \textbf{AIGB-Pearl} (\emph{\textbf{P}lanning with \textbf{E}valu\textbf{A}tor via \textbf{RL}}), a novel method that integrates generative planning and policy optimization. The core of AIGB-Pearl lies in constructing a trajectory evaluator to assess the quality of generated scores and designing a provably sound KL-Lipschitz-constrained score-maximization scheme to ensure safe and efficient exploration beyond the offline dataset. A practical algorithm that incorporates the synchronous coupling technique is further developed to ensure the model regularity required by the proposed scheme. Extensive experiments on both simulated and real-world advertising systems demonstrate the state-of-the-art performance of our approach.

MedXIAOHE: A Comprehensive Recipe for Building Medical MLLMs

arXiv:2602.12705v3 Announce Type: replace-cross Abstract: We present MedXIAOHE, a medical vision-language foundation model designed to advance general-purpose medical understanding and reasoning in real-world clinical applications. MedXIAOHE achieves state-of-the-art performance across diverse medical benchmarks and surpasses leading closed-source multimodal systems on multiple capabilities. To achieve this, we propose an entity-aware continual pretraining framework that organizes heterogeneous medical corpora to broaden knowledge coverage and reduce long-tail gaps (e.g., rare diseases). For medical expert-level reasoning and interaction, MedXIAOHE incorporates diverse medical reasoning patterns via reinforcement learning and tool-augmented agentic training, enabling multi-step diagnostic reasoning with verifiable decision traces. To improve reliability in real-world use, MedXIAOHE integrates user-preference rubrics, evidence-grounded reasoning, and low-hallucination long-form report generation, with improved adherence to medical instructions. We release this report to document our practical design choices, scaling insights, and evaluation framework, hoping to inspire further research.
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