Abstract:General agentic intelligence hinges on the ability to interact with diverse real-world tools to complete complex tasks, a capability fundamentally tied to the quality of interaction data. To bypass the prohibitive costs of human annotation, prevailing paradigms depend entirely on Large Language Models (LLMs) to scale the synthesis of agentic environments and tasks. However, such unconstrained generation often degenerates into biased random sampling of LLMs' internal priors, failing to capture the diversity and difficulty of real-world domains or construct high-fidelity, long-horizon tasks. In this work, we introduce Grounded Agentic Interaction Synthesis (GAIS), a framework that automates the scalable construction of diverse environments and complex tasks via a two-phase grounding mechanism. Specifically, we construct protocol-anchored environments derived from real-world Model Context Protocol (MCP) servers to ensure functional diversity and difficulty. Subsequently, we employ structure-guided planning to navigate these environments, actively enforcing logical dependencies and adversarial policies to generate complex tasks. Experiments on BFCL, $τ^2$-Bench, and ACEBench demonstrate that GAIS-synthesized data significantly outperforms state-of-the-art baselines, enabling base models to match or even surpass their official instruction-tuned counterparts. Furthermore, GAIS exhibits superior data efficiency and scalability, achieving exceptional capabilities with significantly less data while maintaining continuous growth where baselines stagnate. Our code and dataset are publicly available at https://github.com/Eric8932/GAIS.
Abstract:While prompt engineering is instrumental in maximizing the capabilities of Large Language Models (LLMs) during inference, the role of prompts during training remains critically underexplored. Prevailing fine-tuning paradigms typically treat training prompts as mere surface forms, assuming that semantically equivalent instructions yield identical learning outcomes. However, we reveal that this equivalence is deceptive: while paraphrased prompts often lead to comparable in-task performance, they induce drastically different cross-task impacts regarding catastrophic forgetting and generalization. Crucially, these impacts are positively correlated across tasks, indicating the existence of superior prompts that consistently yield better performance. Furthermore, we discover that these superior prompts can be robustly identified by task loss prior to learning. Leveraging these insights, we introduce State-Adaptive Prompt Optimization (SAPO), a lightweight yet effective training strategy that shifts task formulation from a static input to a dynamic, state-adaptive variable. Comprehensive experiments on diverse benchmarks confirm its effectiveness, which significantly mitigates forgetting while improving generalization, achieving substantial performance gains over state-of-the-art methods. These results provide insights into how training prompts shape learning dynamics and offer a practical recipe for robust fine-tuning. Our code is available at https://github.com/Eric8932/SAPO.
Abstract:Scientific discovery demands intelligence, perseverance, and serendipity across vast search spaces. Today, top scientific capabilities remain siloed--one AI system for biological analysis, another for clinical reasoning, mathematical derivation, or materials simulation--and no pre-designed team can anticipate every skill a question will need. Science Earth is a planet-scale scientific runtime in which any capability--a simulation cluster, a wet-lab robot, a proof engine, a single-cell pipeline--can connect to any other, with collaboration structure emerging from the question itself. Its underlying EACN protocol lets capabilities discover one another, negotiate task ownership, and adjudicate across incompatible evidentiary standards without prior knowledge of who will meet whom. This shifts the organizing challenge from workflow design to open-ended connectivity. Two runs validate this under structurally distinct conditions. In a trans-Pacific higher-order Kuramoto synchronization study, agents identified and corrected a closure-ratio assumption in Ott-Antonsen analytic theory that fails outside the Lorentzian limit, within thirty minutes. In an eight-agent single-cell run on the 4.88M-cell Kang 2024 pan-cancer atlas, heterogeneous capabilities coupled over a 64.9-hour window with one structural external instruction, producing three new result layers and anchoring findings against an independent wet-lab study on an adjacent CCR8- TIGIT+ Treg subset. These cases are a first empirical reading, not a benchmark sweep. They show that when AI capabilities are truly connectable and coordination emerges from the problem, scientific reasoning becomes a distributed, self-correcting process--a step towards scaling AI-native discovery to the planet.
Abstract:Building robust safety guardrails is essential for deploying Large Language Models across diverse real-world applications. However, this goal remains challenging because safety risks span heterogeneous threat domains, while existing datasets cover only fragmented risk subsets and rely on inconsistent taxonomies. Consequently, it remains unclear whether current guardrails can generalize beyond narrow evaluation settings. To better understand the robustness of guardrail models, we first introduce GuardZoo, a unified human-annotated benchmark with 32,460 samples covering 15 distinct unsafe categories. Evaluation on GuardZoo reveals that monolithic guardrails suffer from task interference: different threat domains require distinct decision boundaries that are difficult to compress into a single model. We therefore propose RouteGuard, a router-expert framework that triages each conversation to specialized expert guardrails for threat-specific detection. Experiments show that RouteGuard improves fine-grained threat detection over strong guardrail baselines, generalizes better under out-of-domain evaluation, and supports flexible modular expansion to emerging threats.
Abstract:Multi-Label Recognition (MLR) based on Vision-Language Models (VLMs) aims to leverage their pre-trained knowledge to better adapt complex recognition scenarios, thereby enhancing model robustness. However, for realistic decentralized applications requiring federated learning, adapting VLMs to each client that possesses private and heterogeneous data can cause the model to overfit spurious label correlations, consequently triggering irrelevant categories when encountering new samples. To tackle this problem, we reconsider the federated learning for MLR with a causal model, in which we adopt a front-door adjustment and decouple the MLR modeling process by intermediate variables that magnify the oracle label co-occurrence. Guided by our analysis, we propose our FedMPT, the first method specifically designed for federated MLR. The core idea of FedMPT is to leverage generalizable conditions to steer federated MLR to mitigate erroneous label activations. To achieve this, FedMPT introduces an Large Language Model (LLM)-driven pipeline to decipher the underlying conditions that govern label dependencies. Furthermore, we introduce an optimal transport between the condition-enriched prompts and the image patches to uncover multiple region-level semantics. Finally, we generate synergistic predictions from different conditions with a crafted gating mechanism. Experiments on multiple benchmark datasets show that our proposed approach achieves competitive results and outperforms SOTA methods under varied settings.
Abstract:Large Multimodal Models (LMMs) have recently emerged as promising backbones for GUI-agent models, where high-resolution GUI screenshots are introduced to the prompts at each iteration step. However, these screenshots exhibit highly non-uniform spatial information density: large regions may carry little information and are visually homogeneous, while key text and icons may require high visual fidelity. Existing approaches to this problem either require additional training or rely on attention-based token compression, ignoring the structured layout and spatial redundancy of GUI screenshots. To fill the gap, this paper proposes AquaUI, a training-free inference-time token reduction method for GUI agent models that utilizes the non-uniform information density in screenshots. AQuaUI constructs an adaptive quadtree on each screenshot input and keeps one representative merged token per leaf of the quadtree. AQuaUI preserves the spatial positions of retained tokens throughout the pipeline to ensure that all position-encoding stages remain consistent. To further improve temporal consistency across multi-step GUI interactions, we propose a conditional quadtree algorithm that leverages the continuity between consecutive screenshots within a single request. Specifically, it refines the current quadtree using previous quadtrees as references, helping preserve fine-grained regions across static or mildly shifted GUI states. We implement AQuaUI on state-of-the-art GUI agent models and conduct experiments on standard grounding and navigational benchmarks. AQuaUI consistently shows improved accuracy-efficiency trade-offs over prior baselines. Notably, on GUI-Owl-1.5-32B-Instruct, AQuaUI achieves up to 13.22% speedup and 29.52% fewer visual tokens while retaining 99.06% of full-token performance, suggesting that the spatial redundancy of GUI screenshots can be exploited at inference without retraining.
Abstract:Pluralistic alignment has emerged as a critical frontier in the development of Large Language Models (LLMs), with reward models (RMs) serving as a central mechanism for capturing diverse human values. While benchmarks for general response quality are prevalent, evaluating how well reward models account for individual user preferences remains an open challenge. To bridge this gap, we introduce Personalized RewardBench, a novel benchmark designed to rigorously assess reward models' capacity to model personalized preferences. We construct chosen and rejected response pairs based on strict adherence to (or violation of) user-specific rubrics, ensuring that preference distinctions are uniquely tailored to the individual. In particular, human evaluations confirm that the primary discriminative factor between pairs is strictly personal preference, with both responses maintaining high general quality (e.g., correctness, relevance and helpfulness). Extensive testing reveals that existing state-of-the-art reward models struggle significantly with personalization, peaking at an accuracy of just 75.94%. Crucially, because an effective reward model benchmark should predict a reward model's performance on downstream tasks, we conduct experiments demonstrating that our benchmark exhibits a significantly higher correlation with downstream performance in both Best-of-N (BoN) sampling and Proximal Policy Optimization (PPO) compared to existing baselines. These findings establish Personalized RewardBench as a robust and accurate proxy for evaluating reward models' performance in downstream applications.
Abstract:An important recurring pattern in scientific breakthroughs is a two-stage process: an initial phase of undirected experimentation that yields an unexpected finding, followed by a retrospective phase that explains why the finding works and situates it within existing theory. We present ResearchEVO, an end-to-end framework that computationally instantiates this discover-then-explain paradigm. The Evolution Phase employs LLM-guided bi-dimensional co-evolution -- simultaneously optimizing both algorithmic logic and overall architecture -- to search the space of code implementations purely by fitness, without requiring any understanding of the solutions it produces. The Writing Phase then takes the best-performing algorithm and autonomously generates a complete, publication-ready research paper through sentence-level retrieval-augmented generation with explicit anti-hallucination verification and automated experiment design. To our knowledge, ResearchEVO is the first system to cover this full pipeline end to end: no prior work jointly performs principled algorithm evolution and literature-grounded scientific documentation. We validate the framework on two cross-disciplinary scientific problems -- Quantum Error Correction using real Google quantum hardware data, and Physics-Informed Neural Networks -- where the Evolution Phase discovered human-interpretable algorithmic mechanisms that had not been previously proposed in the respective domain literatures. In both cases, the Writing Phase autonomously produced compilable LaTeX manuscripts that correctly grounded these blind discoveries in existing theory via RAG, with zero fabricated citations.
Abstract:Large language models (LLMs) are trained through multi-stage pipelines over heterogeneous data sources, yet developers lack a principled way to pinpoint the specific data responsible for an observed behavior. This lack of observability reduces debugging to reactive patching and makes failures prone to recur under distribution shift or subsequent model updates. To address this limitation, we propose DebugLM, a framework that equips LLMs with built-in data provenance, enabling them to explicitly trace the origins of their behaviors to specific training data sources. Specifically, the model learns to associate its responses with unique provenance tags that indicate the responsible dataset, empowering developers to precisely identify where undesirable behaviors are learned. Building on this capability, DebugLM further supports targeted test-time remediation, enabling developers to selectively trigger targeted refusal for specified data sources without retraining or modifying model parameters. Experiments demonstrate that DebugLM provides accurate behavior tracing in multi-stage training pipelines and effective test-time remediation while preserving the general utility of the model.
Abstract:The discovery and design of functional molecules remain central challenges across chemistry,biology, and materials science. While recent advances in machine learning have accelerated molecular property prediction and candidate generation, existing models tend to excel either in physical fidelity without transparent reasoning, or in flexible reasoning without guarantees of chemical validity. This imbalance limits the reliability of artificial intelligence systems in real scientific design workflows.Here we present Logos, a compact molecular reasoning model that integrates multi-step logical reasoning with strict chemical consistency. Logos is trained using a staged strategy that first exposes the model to explicit reasoning examples linking molecular descriptions to structural decisions, and then progressively aligns these reasoning patterns with molecular representations. In a final training phase, chemical rules and invariants are incorporated directly into the optimization objective, guiding the model toward chemically valid outputs. Across multiple benchmark datasets, Logos achieves strong performance in both structural accuracy and chemical validity, matching or surpassing substantially larger general-purpose language models while operating with a fraction of their parameters. Beyond benchmark evaluation, the model exhibits stable behaviour in molecular optimization tasks involving multiple, potentially conflicting constraints. By explicitly exposing intermediate reasoning steps, Logos enables human inspection and assessment of the design logic underlying each generated structure. These results indicate that jointly optimizing for reasoning structure and physical consistency offers a practical pathway toward reliable and interpretable AI systems for molecular science, supporting closer integration of artificial intelligence into scientific discovery processes.