arXiv subjects

Tong Xie

Publications and source records attributed to Tong Xie.

At least 19 recordsLinked to original sources

arXiv2026

Arena-T2I Hard: Benchmarking and Improving Faithfulness with Dependency-Aware Checklist

Faithfulness -- how precisely a generated image aligns with its prompt -- is increasingly central to the real-world utility of text-to-image (T2I) models. Existing faithfulness benchmarks, however, rely on simple atomic instructions, on which top-tier systems already achieve near-perfect scores. As T2I models enter creative workflows, users issue multi-faceted requests combining intricate spatial relationships, stylistic constraints, and complex text rendering. In this setting, a single binary VLM-judge score no longer captures which specific constraints the model fails to satisfy. We introduce Arena-T2I Hard, a 310-prompt stress benchmark drawn from real arena T2I logs, with approximately 30 decomposed yes/no constraints per prompt spanning six categories, including text rendering. The strongest closed-source system we evaluate reaches 0.855 with a 33~pp performance gap across 11 systems, demonstrating substantial discriminative power. Moreover, high public-arena rankings fail to predict faithfulness, confirming that holistic Bradley-Terry (BT) preference scores prioritize aesthetics over fine-grained prompt adherence. We propose a dependency-aware checklist reward that decomposes each prompt into a DAG of yes/no questions and zeroes descendants of failed parents, turning faithfulness into a per-constraint training signal. Combined with a BT aesthetic reward via group-decoupled normalization (GDPO), which standardizes each reward within its rollout group so neither collapses, the recipe attains a strictly better faithfulness-aesthetics trade-off on SD3.5-Medium and FLUX.1-dev under MMRB2 pairwise comparisons than every single-reward, naive weighted-sum, or 4-reward BT-ensemble baseline.

cs.AI↗

arXiv2026

A Unifying Lens on Supervised Fine-Tuning Through Target Distribution Design

Supervised fine-tuning (SFT) typically maximizes the likelihood of every token in a demonstrated trajectory. However, an observed token can be non-unique, noisy, or misaligned with the model prior. Strictly fitting toward this one-hot target may be suboptimal, especially when the pretrained model encodes a rich knowledge prior. In this work, we reinterpret SFT as target distribution design: instead of studying only the loss objective, we analyze the token-level target that the loss drives the model to match. We introduce the Q-target framework, which decomposes SFT supervision into two explicit choices: (1) how strongly to rely on the observed token, and (2) how to allocate the remaining probability mass over alternatives. This perspective unifies many existing SFT variants as implicit choices of the target distribution Q. Building on this view, we propose Target-SFT which constructs the training objective directly from the desired target distribution. This method consistently outperforms across the ten reasoning dataset-model settings evaluated, showing the effectiveness of this target-based approach. Overall, our formulation reveals a more fundamental design principle for SFT training and opens a broader search space for SFT objectives.

cs.LG↗

arXiv2026

Aging Aware Adaptive Voltage Scaling for Reliable and Efficient AI Accelerators

Deep neural networks (DNNs) have showcased remarkable performance across various tasks and are widely deployed on AI accelerators fabricated in advanced technology nodes for efficiency. As aging effects become more pronounced, timing and voltage guardbands are increasingly applied. Aging-aware adaptive voltage scaling (AVS), which adjusts supply voltage based on on-chip aging scenarios, has emerged as a promising solution to avoid excessive guardbanding. However, conventional AVS techniques overlook the inherent resilience of DNNs and frequently raise the supply voltage unnecessarily, thereby exacerbating aging and increasing power consumption. To enable reliable and efficient AI inference with AVS, in this paper, we develop an accurate aging prediction framework that incorporates historical effects and iterative extrapolation for full-lifetime modeling. Building on this framework, we propose a fault-tolerant voltage scaling policy that exploits DNN resilience and defers voltage increases accordingly. Experiments show that our framework mitigates the pessimism of maximum-voltage baselines, reducing predicted threshold voltage shift ({\Delta}Vth) by 19.4% for PMOS and 19.1% for NMOS, respectively. Furthermore, evaluation on representative DNN workloads demonstrates that our optimization reduces aging degradation by up to 45.8% (NMOS) and 30.6% (PMOS) while achieving 14.0% average lifetime power savings compared to resilience-agnostic methods.

cs.AR↗

arXiv2026

DRIFT: Harnessing Inherent Fault Tolerance for Efficient and Reliable Diffusion Model Inference

Diffusion model deployment has been suffering from high energy consumption and inference latency despite its superior performance in visual generation tasks. Dynamic voltage and frequency scaling (DVFS) offers a promising solution to exploit the potential of the underlying accelerators. However, existing approaches often lead to either limited efficiency gains or degraded output quality because they overlook the inherent fault tolerance of the diffusion model. Therefore, in this paper, we propose DRIFT, a novel algorithmarchitecture co-optimization framework that harnesses the fault tolerance for efficient and reliable diffusion model inference. We first perform a comprehensive resilience analysis on representative diffusion models. Building on these observations, we introduce a fine-grained, resilience-aware DVFS strategy that selectively protects error-sensitive network blocks and timesteps, and a rollback algorithm-based fault tolerance (ABFT) mechanism that adaptively corrects only critical errors by reverting to previous timesteps. We further optimize offloading intervals and reorganize data layouts to reduce memory overhead. Experiments across diverse models and datasets show that DRIFT can achieve on average 36% energy savings through voltage underscaling or 1.7x speedup via overclocking while maintaining generation quality.

cs.AR↗

arXiv2026

Intertemporal Demand Allocation for Inventory Control in Online Marketplaces

Online marketplaces increasingly do more than simply match buyers and sellers: they route orders across competing sellers and, in many categories, offer ancillary fulfillment services that make seller inventory a source of platform revenue. We investigate how a platform can use intertemporal demand allocation to influence sellers' inventory choices without directly controlling stock. We develop a model in which the platform observes aggregate demand, allocates orders across sellers over time, and sellers choose between two fulfillment options, fulfill-by-merchant (FBM) and fulfill-by-platform (FBP), while replenishing inventory under state-dependent base-stock policies. The key mechanism we study is informational: by changing the predictability of each seller's sales stream, the platform changes sellers' safety-stock needs even when average demand shares remain unchanged. We focus on nondiscriminatory allocation policies that give sellers the same demand share and forecast risk. Within this class, uniform splitting minimizes forecast uncertainty, whereas any higher level of uncertainty can be implemented using simple low-memory allocation rules. Moreover, increasing uncertainty above the uniform benchmark requires routing rules that prevent sellers from inferring aggregate demand from their own sales histories. These results reduce the platform's problem to choosing a level of forecast uncertainty that trades off adoption of platform fulfillment against the inventory held by adopters. Our analysis identifies demand allocation as a powerful operational and informational design lever in digital marketplaces.

cs.MA↗

arXiv2026

KEEP: A KV-Cache-Centric Memory Management System for Efficient Embodied Planning

Memory-augmented Large Language Models (LLMs) have demonstrated remarkable capability for complex and long-horizon embodied planning. By keeping track of past experiences and environmental states, memory enables LLMs to maintain a global view, thereby avoiding repetitive exploration. However, existing approaches often store the memory as raw text, leading to excessively long prompts and high prefill latency. While it is possible to store and reuse the KV caches, the efficiency benefits are greatly undermined due to frequent KV cache updates. In this paper, we propose KEEP, a KV-cache-centric memory management system for efficient embodied planning. KEEP features 3 key innovations: (1) a Static-Dynamic Memory Construction algorithm that reduces KV cache recomputation by mixed-granularity memory group; (2) a Multi-hop Memory Re-computation algorithm that dynamically identifies important cross-attention among different memory groups and reconstructs memory interactions iteratively; (3) a Layer-balanced Memory Loading that eliminates unbalanced KV cache loading and cross-attention computation across different layers. Extensive experimental results have demonstrated that KEEP achieves 2.68x speedup with negligible accuracy loss compared with text-based memory methods on ALFRED dataset. Compared with the KV re-computation method CacheBlend (EuroSys'25), KEEP shows 4.13% success rate improvement and 1.90x time-to-first-token (TTFT) reduction. Our code is available on https://github.com/PKU-SEC-Lab/KEEP_Embodied_Memory.

cs.RO↗

arXiv2026

DySL-VLA: Efficient Vision-Language-Action Model Inference via Dynamic-Static Layer-Skipping for Robot Manipulation

Vision-Language-Action (VLA) models have shown remarkable success in robotic tasks like manipulation by fusing a language model's reasoning with a vision model's 3D understanding. However, their high computational cost remains a major obstacle for real-world applications that require real-time performance. We observe that the actions within a task have varying levels of importance: critical steps demand high precision, while less important ones can tolerate more variance. Leveraging this insight, we propose DySL-VLA, a novel framework that addresses computational cost by dynamically skipping VLA layers based on each action's importance. DySL-VLA categorizes its layers into two types: informative layers, which are consistently executed, and incremental layers, which can be selectively skipped. To intelligently skip layers without sacrificing accuracy, we invent a prior-post skipping guidance mechanism to determine when to initiate layer-skipping. We also propose a skip-aware two-stage knowledge distillation algorithm to efficiently train a standard VLA into a DySL-VLA. Our experiments indicate that DySL-VLA achieves 2.1% improvement in success length over Deer-VLA on the Calvin dataset, while simultaneously reducing trainable parameters by a factor of 85.7 and providing a 3.75x speedup relative to the RoboFlamingo baseline at iso-accuracy. Our code is available on https://github.com/PKU-SEC-Lab/DYSL_VLA.

cs.RO↗

arXiv2026

ELSA: Efficient LLM-Centric Split Aggregation for Privacy-Aware Hierarchical Federated Learning over the Network Edge

Training large language models (LLMs) at the network edge faces fundamental challenges arising from device resource constraints, severe data heterogeneity, and heightened privacy risks. To address these challenges, we propose ELSA (Efficient LLM-centric Split Aggregation), a novel framework that systematically integrates split learning (SL) and hierarchical federated learning (HFL) for distributed LLM fine-tuning over resource-constrained edge networks. ELSA introduces three key innovations. First, it employs a task-agnostic, behavior-aware client clustering mechanism that constructs semantic fingerprints using public probe inputs and symmetric Kullback-Leibler (KL) divergence, augmented by prediction-consistency trust scoring and latency-aware edge assignment to jointly mitigate data heterogeneity, device unreliability, and communication constraints. Second, it employs a resource-aware dynamic model splitting strategy to adaptively partition the LLM into three segments across clients and edge servers, with the cloud used only for adapter aggregation, enabling an effective balance between on-device computation cost and global convergence stability. Third, it incorporates a lightweight communication scheme based on computational sketches combined with semantic subspace orthogonal perturbation (SS-OP) to reduce communication overhead while mitigating privacy leakage during model exchanges across the network. Extensive experiments across diverse NLP tasks demonstrate that ELSA consistently outperforms state-of-the-art baselines in terms of adaptability, convergence behavior, and robustness, establishing a scalable and privacy-aware solution for edge-side LLM fine-tuning under resource constraints.

cs.LG↗

arXiv2026

The Quest for Reliable AI Accelerators: Cross-Layer Evaluation and Design Optimization

As the CMOS technology pushes to the nanoscale, aging effects and process variations have become increasingly pronounced, posing significant reliability challenges for AI accelerators. Traditional guardband-based design approaches, which rely on pessimistic timing margin, sacrifice significant performance and computational efficiency, rendering them inadequate for high-performance AI computing demands. Current reliability-aware AI accelerator design faces two core challenges: (1) the lack of systematic cross-layer analysis tools to capture coupling reliability effects across device, circuit, architecture, and application layers; and (2) the fundamental trade-off between conventional reliability optimization and computational efficiency. To address these challenges, this paper systematically presents a series of reliability-aware accelerator designs, encompassing (1) aging and variation-aware dynamic timing analyzer, (2) accelerator dataflow optimization using critical input pattern reduction, and (3) resilience characterization and novel architecture design for large language models (LLMs). By tightly integrating cross-layer reliability modeling and AI workload characteristics, these co-optimization approaches effectively achieve reliable and efficient AI acceleration.

cs.AR↗

arXiv2026

CREATE: Cross-Layer Resilience Characterization and Optimization for Efficient yet Reliable Embodied AI Systems

Embodied Artificial Intelligence (AI) has recently attracted significant attention as it bridges AI with the physical world. Modern embodied AI systems often combine a Large Language Model (LLM)-based planner for high-level task planning and a reinforcement learning (RL)-based controller for low-level action generation, enabling embodied agents to tackle complex tasks in real-world environments. However, deploying embodied agents remains challenging due to their high computation requirements, especially for battery-powered local devices. Although techniques like lowering operating voltage can improve energy efficiency, they can introduce bit errors and result in task failures. In this work, we propose CREATE, a general design principle that leverages heterogeneous resilience at different layers for synergistic energy-reliability co-optimization. For the first time, we conduct a comprehensive error injection study on modern embodied AI systems and observe an inherent but heterogeneous fault tolerance. Building upon these insights, we develop an anomaly detection and clearance mechanism at the circuit level to eliminate outlier errors. At the model level, we propose a weight-rotation-enhanced planning algorithm to improve the fault tolerance of the LLM-based planner. Furthermore, we introduce an application-level technique, autonomy-adaptive voltage scaling, to dynamically adjust the operating voltage of the controllers. The voltage scaling circuit is co-designed to enable online voltage adjustment. Extensive experiments demonstrate that without compromising task quality, CREATE achieves 40.6% computational energy savings on average over nominal-voltage baselines and 35.0% over prior-art techniques. This further leads to 29.5% to 37.3% chip-level energy savings and approximately a 15% to 30% improvement in battery life.

cs.AR↗

arXiv2025

MiST: Understanding the Role of Mid-Stage Scientific Training in Developing Chemical Reasoning Models

Large Language Models can develop reasoning capabilities through online fine-tuning with rule-based rewards. However, recent studies reveal a critical constraint: reinforcement learning succeeds only when the base model already assigns non-negligible probability to correct answers -- a property we term 'latent solvability'. This work investigates the emergence of chemical reasoning capabilities and what these prerequisites mean for chemistry. We identify two necessary conditions for RL-based chemical reasoning: 1) Symbolic competence, and 2) Latent chemical knowledge. We propose mid-stage scientific training (MiST): a set of mid-stage training techniques to satisfy these, including data-mixing with SMILES/CIF-aware pre-processing, continued pre-training on 2.9B tokens, and supervised fine-tuning on 1B tokens. These steps raise the latent-solvability score on 3B and 7B models by up to 1.8x, and enable RL to lift top-1 accuracy from 10.9 to 63.9% on organic reaction naming, and from 40.6 to 67.4% on inorganic material generation. Similar results are observed for other challenging chemical tasks, while producing interpretable reasoning traces. Our results define clear prerequisites for chemical reasoning training and highlight the broader role of mid-stage training in unlocking reasoning capabilities.

cs.LG↗

arXiv2025

When Distance Distracts: Representation Distance Bias in BT-Loss for Reward Models

Reward models are central to Large Language Model (LLM) alignment within the framework of RLHF. The standard objective used in reward modeling is the Bradley-Terry (BT) loss, which learns from pairwise data consisting of chosen and rejected responses. In this work, we analyze the per-sample gradient of BT-loss and show spurious learning signals due to representation distance. In particular, BT gradient norm scales with two distinct components: (1) prediction error, reflected by the difference in predicted rewards between chosen and rejected responses, and critically, (2) representation distance between the pair measured in the output space of the final layer. While the first term captures the intended training signal, the second term can significantly impact the update magnitude and misalign learning. Specifically, pairs with small representation distance often receive vanishingly weak updates, even when misranked, while pairs with large distance receive disproportionately strong updates. This leads to gradients from large-distance pairs to overshadow those from small-distance pairs, where fine-grained distinctions are especially important. To overcome this limitation, we propose NormBT, an adaptive pair-wise normalization scheme that rescales updates to balance representation-driven effects and focuses learning signals on prediction error. NormBT is a lightweight, drop-in modification to BT loss with negligible overhead. Across various LLM backbones and datasets, NormBT improves reward model performance consistently, with notable gains of over 5% on the Reasoning category of RewardBench, which contains numerous fine-grained pairs.

cs.LG↗

arXiv2025

MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses

Scientific discovery plays a pivotal role in advancing human society, and recent progress in large language models (LLMs) suggests their potential to accelerate this process. However, it remains unclear whether LLMs can autonomously generate novel and valid hypotheses in chemistry. In this work, we investigate whether LLMs can discover high-quality chemistry hypotheses given only a research background-comprising a question and/or a survey-without restriction on the domain of the question. We begin with the observation that hypothesis discovery is a seemingly intractable task. To address this, we propose a formal mathematical decomposition grounded in a fundamental assumption: that most chemistry hypotheses can be composed from a research background and a set of inspirations. This decomposition leads to three practical subtasks-retrieving inspirations, composing hypotheses with inspirations, and ranking hypotheses - which together constitute a sufficient set of subtasks for the overall scientific discovery task. We further develop an agentic LLM framework, MOOSE-Chem, that is a direct implementation of this mathematical decomposition. To evaluate this framework, we construct a benchmark of 51 high-impact chemistry papers published and online after January 2024, each manually annotated by PhD chemists with background, inspirations, and hypothesis. The framework is able to rediscover many hypotheses with high similarity to the groundtruth, successfully capturing the core innovations-while ensuring no data contamination since it uses an LLM with knowledge cutoff date prior to 2024. Finally, based on LLM's surprisingly high accuracy on inspiration retrieval, a task with inherently out-of-distribution nature, we propose a bold assumption: that LLMs may already encode latent scientific knowledge associations not yet recognized by humans.

cs.CL↗

arXiv2025

MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search

Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical methodological and experimental details. We introduce and formally define the new task of fine-grained scientific hypothesis discovery, which entails generating detailed, experimentally actionable hypotheses from coarse initial research directions. We frame this as a combinatorial optimization problem and investigate the upper limits of LLMs' capacity to solve it when maximally leveraged. Specifically, we explore four foundational questions: (1) how to best harness an LLM's internal heuristics to formulate the fine-grained hypothesis it itself would judge as the most promising among all the possible hypotheses it might generate, based on its own internal scoring-thus defining a latent reward landscape over the hypothesis space; (2) whether such LLM-judged better hypotheses exhibit stronger alignment with ground-truth hypotheses; (3) whether shaping the reward landscape using an ensemble of diverse LLMs of similar capacity yields better outcomes than defining it with repeated instances of the strongest LLM among them; and (4) whether an ensemble of identical LLMs provides a more reliable reward landscape than a single LLM. To address these questions, we propose a hierarchical search method that incrementally proposes and integrates details into the hypothesis, progressing from general concepts to specific experimental configurations. We show that this hierarchical process smooths the reward landscape and enables more effective optimization. Empirical evaluations on a new benchmark of expert-annotated fine-grained hypotheses from recent literature show that our method consistently outperforms strong baselines.

cs.CL↗

arXiv2025

EfficientNav: Towards On-Device Object-Goal Navigation with Navigation Map Caching and Retrieval

Object-goal navigation (ObjNav) tasks an agent with navigating to the location of a specific object in an unseen environment. Embodied agents equipped with large language models (LLMs) and online constructed navigation maps can perform ObjNav in a zero-shot manner. However, existing agents heavily rely on giant LLMs on the cloud, e.g., GPT-4, while directly switching to small LLMs, e.g., LLaMA3.2-11b, suffer from significant success rate drops due to limited model capacity for understanding complex navigation maps, which prevents deploying ObjNav on local devices. At the same time, the long prompt introduced by the navigation map description will cause high planning latency on local devices. In this paper, we propose EfficientNav to enable on-device efficient LLM-based zero-shot ObjNav. To help the smaller LLMs better understand the environment, we propose semantics-aware memory retrieval to prune redundant information in navigation maps. To reduce planning latency, we propose discrete memory caching and attention-based memory clustering to efficiently save and re-use the KV cache. Extensive experimental results demonstrate that EfficientNav achieves 11.1% improvement in success rate on HM3D benchmark over GPT-4-based baselines, and demonstrates 6.7x real-time latency reduction and 4.7x end-to-end latency reduction over GPT-4 planner. Our code is available on https://github.com/PKU-SEC-Lab/EfficientNav.

cs.RO↗

arXiv2025

A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontiers

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a comprehensive, data-centric synthesis that reframes the development of Sci-LLMs as a co-evolution between models and their underlying data substrate. We formulate a unified taxonomy of scientific data and a hierarchical model of scientific knowledge, emphasizing the multimodal, cross-scale, and domain-specific challenges that differentiate scientific corpora from general natural language processing datasets. We systematically review recent Sci-LLMs, from general-purpose foundations to specialized models across diverse scientific disciplines, alongside an extensive analysis of over 270 pre-/post-training datasets, showing why Sci-LLMs pose distinct demands -- heterogeneous, multi-scale, uncertainty-laden corpora that require representations preserving domain invariance and enabling cross-modal reasoning. On evaluation, we examine over 190 benchmark datasets and trace a shift from static exams toward process- and discovery-oriented assessments with advanced evaluation protocols. These data-centric analyses highlight persistent issues in scientific data development and discuss emerging solutions involving semi-automated annotation pipelines and expert validation. Finally, we outline a paradigm shift toward closed-loop systems where autonomous agents based on Sci-LLMs actively experiment, validate, and contribute to a living, evolving knowledge base. Collectively, this work provides a roadmap for building trustworthy, continually evolving artificial intelligence (AI) systems that function as a true partner in accelerating scientific discovery.

cs.CL↗

arXiv2025

AtomWorld: A Benchmark for Evaluating Spatial Reasoning in Large Language Models on Crystalline Materials

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks, largely ignoring the modelling tasks, a fundamental starting point for any real scientific research. For materials science, constructing and manipulating atomic structures is one of the most creative and least automated steps. In this work, we introduce AtomWorld, a benchmark designed to evaluate the abilities of LLMs on structure modifications. The benchmark includes ten fundamental actions under four widely used modelling categories, enabling verifiable evaluation metrics. We find that Claude Opus 4.6 generally performs the best. While the success rate decreases markedly with increasing modelling complexity, with particularly low success rates (below 12\% for rotation) for operations involving complex spatial relations. Our results suggest that contemporary LLMs are better suited as copilots for materials structure modelling rather than fully unsupervised autonomous scientific agents. Beyond evaluation, AtomWorld also serves as a testbed and playground for developing future structure-aware models, including reinforcement learning and agentic approaches.

cond-mat.mtrl-sci↗

arXiv2025

Fingerprinting Organic Molecules for the Inverse Design of Two-Dimensional Hybrid Perovskites with Target Energetics

Artificial intelligence (AI)-assisted workflows have transformed materials discovery, enabling rapid exploration of chemical spaces of functional materials. Endowed with extraordinary optoelectronic properties, two-dimensional (2D) hybrid perovskites represent an exciting frontier, but current efforts to design 2D perovskites rely heavily on trial-and-error and expert intuition approaches, leaving most of the chemical space unexplored and compromising the design of hybrid materials with desired properties. Here, we introduce an inverse design workflow for Dion-Jacobson perovskites that is built on an invertible fingerprint representation for millions of conjugated diammonium organic spacers. By incorporating high-throughput density functional theory (DFT) calculations, interpretable machine learning, and synthesis feasibility screening, we identified new organic spacer candidates with deterministic energy level alignment between the organic and the inorganic motifs in the 2D hybrid perovskites. These results highlight the power of integrating invertible, physically meaningful molecular representations into AI-assisted design, streamlining the property-targeted design of hybrid materials.

cond-mat.mtrl-sci↗