arXiv subjects

Mao Yang

Publications and source records attributed to Mao Yang.

At least 19 recordsLinked to original sources

arXiv2026

Diagnosing with Insights: Structured Analysis of Agent Failures via Behavioral Abstractions

With the proliferation of LLM agents, the ability to understand and diagnose failures in agents is essential to achieving superior effectiveness and trustworthiness. As agent failures often manifest via long and complex trajectories, manually finding the needles in the haystack is untenable. However, traditional diagnosis techniques for software bugs can hardly address LLM agent failures, while completely relying on LLMs as the judge yields unreliable diagnosis results. To overcome these challenges, this paper presents AGENTSCOPE, a new neuro-symbolic approach for agent failure mode diagnosis. The key principle of AGENTSCOPE is to abstract agent behavior, based on its trajectories, into structured representations. Furthermore, AGENTSCOPE introduces the concept of neural invariants to specify agent behavior properties. AGENTSCOPE leverages LLM-guided reasoning atop the structured representation against neural invariants to pinpoint both the failure step and its type in the trajectory. We show the effectiveness of AGENTSCOPE on publicly available agent failure datasets (Who&When) and a more comprehensive dataset created by us (AgentErrata), where AGENTSCOPE significantly outperforms the current state of the art in fault localization and attribution accuracy. Our work shows that integrating structured abstractions with LLM-guided reasoning enables effective, reliable, and interpretable diagnosis for agent failures.

cs.AI↗

arXiv2026

Trust Region Policy Distillation

Big goals are hard to achieve all at once; breaking them into small steps is wiser. We present Trust Region Policy Distillation (TOP-D), which transforms the notoriously unstable, high-variance On-Policy Distillation (OPD) into a stable training paradigm by dynamically constructing a proximal teacher. Theoretically, we establish a rigorous framework demonstrating that TOP-D inherently controls gradient variance. By providing a formal global convergence analysis alongside a monotonic improvement bound, we mathematically formalize the reliability and stability of the overall training dynamics. Empirically, TOP-D dramatically enhances training stability, sample efficiency, and final performance on mathematical reasoning tasks. More importantly, TOP-D introduces zero additional computational overhead, positioning itself as a promising alternative to the well-established OPD paradigm.

cs.LG↗

arXiv2026

Neuro-Symbolic Verification on Instruction Following of LLMs

A fundamental problem of applying Large Language Models (LLMs) to important applications is that LLMs do not always follow instructions, and violations are often hard to observe or check. In LLM-based agentic workflows, such violations can propagate and amplify along reasoning chains, causing task failures and system incidents. This paper presents NSVIF, a neuro-symbolic framework for verifying whether an LLM's output follows the instructions used to prompt the LLM. NSVIF is a universal, general-purpose verifier; it makes no assumption about the instruction or the LLM. NSVIF formulates instruction-following verification as a constraint-satisfaction problem by modeling user instructions as constraints. NSVIF models both logical and semantic constraints; constraint solving is done by a unified solver that orchestrates logical reasoning and semantic analysis. To evaluate NSVIF, we develop VIFBENCH, a new benchmark for instruction-following verifiers with fine-grained data labels. Experiments show that NSVIF significantly outperforms LLM-based approaches and provides interpretable feedback. We also show that feedback from NSVIF helps improve LLMs' instruction-following capability without post-training.

cs.AI↗

arXiv2026

An exciting approach to theoretical spectroscopy

Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from ground-state properties to lattice excitations to different types of light-matter interaction, including time-resolved variants. Modern electronic-structure codes implement either a few or several of these methods. Among them, exciting is an all-electron full-potential package that has a very rich portfolio of all levels of theory, with a particular focus on excitations. It implements the linearized augmented planewave plus local orbital (LAPW+LO) basis, which is known as the gold standard for solving the Kohn-Sham equations of density-functional theory (DFT). Based on this, it also offers benchmark-quality results for a wide range of excited-state methods. In this review, we provide a comprehensive overview of the features implemented in exciting in recent years, accompanied by short summaries on the state of the art of the underlying methodologies. They comprise DFT and time-dependent DFT (TDDFT), density-functional perturbation theory (DFPT) for phonons and electron-phonon coupling, and many-body perturbation theory in terms of the $GW$ approach and the Bethe-Salpeter equation (BSE). Moreover, exciting can handle resonant inelastic x-ray scattering (RIXS), pump-probe spectroscopy as well as exciton-phonon coupling (EXPC). Finally, we cover workflows and a view on data and machine learning (ML). All aspects are demonstrated with examples for scientifically relevant materials.

cond-mat.mtrl-sci↗

arXiv2025

Gold-Medal-Level Olympiad Geometry Solving with Efficient Heuristic Auxiliary Constructions

Automated theorem proving in Euclidean geometry, particularly for International Mathematical Olympiad (IMO) level problems, remains a major challenge and an important research focus in Artificial Intelligence. In this paper, we present a highly efficient method for geometry theorem proving that runs entirely on CPUs without relying on neural network-based inference. Our initial study shows that a simple random strategy for adding auxiliary points can achieve silver-medal level human performance on IMO. Building on this, we propose HAGeo, a Heuristic-based method for adding Auxiliary constructions in Geometric deduction that solves 28 of 30 problems on the IMO-30 benchmark, achieving gold-medal level performance and surpassing AlphaGeometry, a competitive neural network-based approach, by a notable margin. To evaluate our method and existing approaches more comprehensively, we further construct HAGeo-409, a benchmark consisting of 409 geometry problems with human-assessed difficulty levels. Compared with the widely used IMO-30, our benchmark poses greater challenges and provides a more precise evaluation, setting a higher bar for geometry theorem proving.

cs.AI↗

arXiv2025

Bit-Accurate Modeling of GPU Matrix Multiply-Accumulate Units: Demystifying Numerical Discrepancy and Accuracy

Modern AI accelerators rely on matrix multiply-accumulate units (MMAUs), such as NVIDIA Tensor Cores and AMD Matrix Cores, to accelerate deep neural network workloads. MMAUs expose only instruction-level or API-level interfaces of matrix multiply-accumulate (MMA) operations, while leaving internal floating-point arithmetic behaviors undocumented. Consequently, MMAUs across vendors and architectural generations often produce numerical discrepancies for identical inputs, and sometimes exhibit reduced numerical accuracy that can cause training instability. Diagnosing and understanding the root causes of these effects is challenging without white-box models of their arithmetic behaviors. This paper proposes closed-loop feature probing (CLFP), a generic and systematic framework for constructing complete arithmetic behavior models of MMA operations. Based on this framework, we analyze all MMA instructions on ten GPU architectures spanning from NVIDIA Volta to RTX Blackwell and from AMD CDNA1 to CDNA3, and derive the first bit-accurate arithmetic models for these MMAUs. Our models explain previously observed cross-platform numerical discrepancies and accuracy issues, enable white-box numerical error analysis, reveal four precision bottleneck designs and one numerical asymmetry design that significantly affect numerical accuracy, and provide software workarounds as well as design guidance for future MMAUs. This work is open-source on https://github.com/microsoft/MMA-Sim .

cs.AR↗

arXiv2025

LoongRL: Reinforcement Learning for Advanced Reasoning over Long Contexts

Reasoning over long contexts is essential for large language models. While reinforcement learning (RL) enhances short-context reasoning by inducing "Aha" moments in chain-of-thought, the advanced thinking patterns required for long-context reasoning remain largely unexplored, and high-difficulty RL data are scarce. In this paper, we introduce LoongRL, a data-driven RL method for advanced long-context reasoning. Central to LoongRL is KeyChain, a synthesis approach that transforms short multi-hop QA into high-difficulty long-context tasks by inserting UUID chains that hide the true question among large collections of distracting documents. Solving these tasks requires the model to trace the correct chain step-by-step, identify the true question, retrieve relevant facts and reason over them to answer correctly. RL training on KeyChain data induces an emergent plan-retrieve-reason-recheck reasoning pattern that generalizes far beyond training length. Models trained at 16K effectively solve 128K tasks without prohibitive full-length RL rollout costs. On Qwen2.5-7B and 14B, LoongRL substantially improves long-context multi-hop QA accuracy by +23.5% and +21.1% absolute gains. The resulting LoongRL-14B reaches a score of 74.2, rivaling much larger frontier models such as o3-mini (74.5) and DeepSeek-R1 (74.9). It also improves long-context retrieval, passes all 128K needle-in-a-haystack stress tests, and preserves short-context reasoning capabilities.

cs.CL↗

arXiv2025

Deep Self-Evolving Reasoning

Long-form chain-of-thought reasoning has become a cornerstone of advanced reasoning in large language models. While recent verification-refinement frameworks have enabled proprietary models to solve Olympiad-level problems, their effectiveness hinges on strong, reliable verification and correction capabilities, which remain fragile in open-weight, smaller-scale models. This work demonstrates that even with weak verification and refinement capabilities on hard tasks, the reasoning limits of such models can be substantially extended through a probabilistic paradigm we call Deep Self-Evolving Reasoning (DSER). We conceptualize iterative reasoning as a Markov chain, where each step represents a stochastic transition in the solution space. The key insight is that convergence to a correct solution is guaranteed as long as the probability of improvement marginally exceeds that of degradation. By running multiple long-horizon, self-evolving processes in parallel, DSER amplifies these small positive tendencies, enabling the model to asymptotically approach correct answers. Empirically, we apply DSER to the DeepSeek-R1-0528-Qwen3-8B model. On the challenging AIME 2024-2025 benchmark, DSER solves 5 out of 9 previously unsolvable problems and boosts overall performance, enabling this compact model to surpass the single-turn accuracy of its 600B-parameter teacher through majority voting. Beyond its immediate utility for test-time scaling, the DSER framework serves to diagnose the fundamental limitations of current open-weight reasoners. By clearly delineating their shortcomings in self-verification, refinement, and stability, our findings establish a clear research agenda for developing next-generation models with powerful, intrinsic self-evolving capabilities.

cs.CL↗

arXiv2025

Long Exposure: Accelerating Parameter-Efficient Fine-Tuning for LLMs under Shadowy Sparsity

The adaptation of pre-trained large language models (LLMs) to diverse downstream tasks via fine-tuning is critical for numerous applications. However, the inefficiency of parameter-efficient fine-tuning (PEFT) techniques presents significant challenges in terms of time investments and operational costs. In this paper, we first introduce a nuanced form of sparsity, termed Shadowy Sparsity, which is distinctive in fine-tuning and has not been adequately addressed for acceleration. Under Shadowy Sparsity, we propose Long Exposure, an efficient system to accelerate PEFT for LLMs. Long Exposure comprises three key components: Shadowy-sparsity Exposer employs a prolonged sensing range to capture more sparsity details under shadowy sparsity; Sequence-oriented Predictor provides efficient yet accurate predictions to handle large sequence inputs and constantly-evolving parameters; and Dynamic-aware Operator facilitates more structured computational patterns and coalesced memory accesses, addressing dynamic sparse operations. Extensive evaluations show that Long Exposure outperforms state-of-the-arts with up to a $2.49\times$ speedup in end-to-end fine-tuning, offering promising advancements in accelerating PEFT for LLMs.

cs.LG↗

arXiv2025

RPG: A Repository Planning Graph for Unified and Scalable Codebase Generation

Large language models excel at generating individual functions or single files of code, yet generating complete repositories from scratch remains a fundamental challenge. This capability is key to building coherent software systems from high-level specifications and realizing the full potential of automated code generation. The process requires planning at two levels: deciding what features and modules to build (proposal stage) and defining their implementation details (implementation stage). Current approaches rely on natural language planning, which often produces unclear specifications, misaligned components, and brittle designs due to its inherent ambiguity and lack of structure. To address these limitations, we introduce the Repository Planning Graph (RPG), a structured representation that encodes capabilities, file structures, data flows, and functions in a unified graph. By replacing free-form natural language with an explicit blueprint, RPG enables consistent long-horizon planning for repository generation. Building on RPG, we develop ZeroRepo, a graph-driven framework that operates in three stages: proposal-level planning, implementation-level construction, and graph-guided code generation with test validation. To evaluate, we construct RepoCraft, a benchmark of six real-world projects with 1,052 tasks. On RepoCraft, ZeroRepo produces nearly 36K Code Lines and 445K Code Tokens, on average 3.9$\times$ larger than the strongest baseline (Claude Code), and 68$\times$ larger than other baselines. It achieves 81.5% coverage and 69.7% test accuracy, improving over Claude Code by 27.3 and 35.8 points. Further analysis shows that RPG models complex dependencies, enables more sophisticated planning through near-linear scaling, and improves agent understanding of repositories, thus accelerating localization. Our data and code are available at https://github.com/microsoft/RPG-ZeroRepo.

cs.CL↗

arXiv2025

rStar2-Agent: Agentic Reasoning Technical Report

We introduce rStar2-Agent, a 14B math reasoning model trained with agentic reinforcement learning to achieve frontier-level performance. Beyond current long CoT, the model demonstrates advanced cognitive behaviors, such as thinking carefully before using Python coding tools and reflecting on code execution feedback to autonomously explore, verify, and refine intermediate steps in complex problem-solving. This capability is enabled through three key innovations that makes agentic RL effective at scale: (i) an efficient RL infrastructure with a reliable Python code environment that supports high-throughput execution and mitigates the high rollout costs, enabling training on limited GPU resources (64 MI300X GPUs); (ii) GRPO-RoC, an agentic RL algorithm with a Resample-on-Correct rollout strategy that addresses the inherent environment noises from coding tools, allowing the model to reason more effectively in a code environment; (iii) An efficient agent training recipe that starts with non-reasoning SFT and progresses through multi-RL stages, yielding advanced cognitive abilities with minimal compute cost. To this end, rStar2-Agent boosts a pre-trained 14B model to state of the art in only 510 RL steps within one week, achieving average pass@1 scores of 80.6% on AIME24 and 69.8% on AIME25, surpassing DeepSeek-R1 (671B) with significantly shorter responses. Beyond mathematics, rStar2-Agent-14B also demonstrates strong generalization to alignment, scientific reasoning, and agentic tool-use tasks. Code and training recipes are available at https://github.com/microsoft/rStar.

cs.CL↗

arXiv2025

Data Mixing Agent: Learning to Re-weight Domains for Continual Pre-training

Continual pre-training on small-scale task-specific data is an effective method for improving large language models in new target fields, yet it risks catastrophic forgetting of their original capabilities. A common solution is to re-weight training data mixtures from source and target fields on a domain space to achieve balanced performance. Previous domain reweighting strategies rely on manual designation with certain heuristics based on human intuition or empirical results. In this work, we prove that more general heuristics can be parameterized by proposing Data Mixing Agent, the first model-based, end-to-end framework that learns to re-weight domains. The agent learns generalizable heuristics through reinforcement learning on large quantities of data mixing trajectories with corresponding feedback from an evaluation environment. Experiments in continual pre-training on math reasoning show that Data Mixing Agent outperforms strong baselines in achieving balanced performance across source and target field benchmarks. Furthermore, it generalizes well across unseen source fields, target models, and domain spaces without retraining. Direct application to the code generation field also indicates its adaptability across target domains. Further analysis showcases the agents' well-aligned heuristics with human intuitions and their efficiency in achieving superior model performance with less source-field data.

cs.LG↗

arXiv2025

SparStencil: Retargeting Sparse Tensor Cores to Scientific Stencil Computations via Structured Sparsity Transformation

Sparse Tensor Cores offer exceptional performance gains for AI workloads by exploiting structured 2:4 sparsity. However, their potential remains untapped for core scientific workloads such as stencil computations, which exhibit irregular sparsity patterns.This paper presents SparStencil, the first system to retarget sparse TCUs for scientific stencil computations through structured sparsity transformation. SparStencil introduces three key techniques: (1) Adaptive Layout Morphing, which restructures stencil patterns into staircase-aligned sparse matrices via a flatten-and-crush pipeline; (2) Structured Sparsity Conversion, which formulates transformation as a graph matching problem to ensure compatibility with 2:4 sparsity constraints; (3) Automatic Kernel Generation, which compiles transformed stencils into optimized sparse MMA kernels via layout search and table-driven memory mapping. Evaluated on 79 stencil kernels spanning diverse scientific domains, SparStencil achieves up to 7.1x speedup (3.1x on average) over state-of-the-art framework while reducing code complexity and matching or exceeding expert-tuned performance in both compute throughput and memory efficiency.

cs.CE↗

arXiv2025

AnTKV: Anchor Token-Aware Sub-Bit Vector Quantization for KV Cache in Large Language Models

Quantization has emerged as an effective and lightweight solution to reduce the memory footprint of the KV cache in Large Language Models. Nevertheless, minimizing the accuracy degradation caused by ultra-low-bit KV cache quantization remains a significant challenge. While scalar quantization is constrained by 1-bit bound, vector quantization exploits intra-vector correlations and enables sub-bit regimes, making it more suitable for ultra-low-bit quantization. To further mitigate quantization-induced degradation, we reveal that the degradation is highly uneven across tokens in attention quality. To investigate this unevenness, we introduce anchor score to measure each token's sensitivity to quantization. Our analysis and experiments show that preserving a small subset (1\%) of tokens with the highest Anchor Score significantly mitigates accuracy loss under aggressive quantization. We propose AnTKV, a dual-stage framework that leverages anchor token-aware vector quantization to compress the KV cache. It combines offline token-aware centroids learning and online anchor token selection to balance compression and accuracy. To enable efficient deployment, we design an online anchor token selection kernel compatible with FlashAttention. It allows LLaMA3-8B to scale to 840K tokens on a single 80GB A100, while delivering up to $3.5\times$ higher decoding throughput over the FP16 baseline. Experiments demonstrate that AnTKV matches or surpasses prior methods at 4-bit, and significantly reduce perplexity under ultra-low-bit quantization, achieving 6.32 at 1-bit on Mistral-7B, compared to 7.25 for CQ and 15.36 for KVQuant.

cs.CL↗

arXiv2025

Reinforcement Learning with Verifiable Rewards Implicitly Incentivizes Correct Reasoning in Base LLMs

Recent advancements in long chain-of-thought (CoT) reasoning, particularly through the Group Relative Policy Optimization algorithm used by DeepSeek-R1, have led to significant interest in the potential of Reinforcement Learning with Verifiable Rewards (RLVR) for Large Language Models (LLMs). While RLVR promises to improve reasoning by allowing models to learn from free exploration, there remains debate over whether it truly enhances reasoning abilities or simply boosts sampling efficiency. This paper systematically investigates the impact of RLVR on LLM reasoning. We revisit Pass@K experiments and demonstrate that RLVR can extend the reasoning boundary for both mathematical and coding tasks. This is supported by our introduction of a novel evaluation metric, CoT-Pass@K, which captures reasoning success by accounting for both the final answer and intermediate reasoning steps. Furthermore, we present a theoretical framework explaining RLVR's incentive mechanism, demonstrating how it can encourage correct reasoning even when rewards are based solely on answer correctness. Our analysis of RLVR's training dynamics reveals that it incentivizes correct reasoning early in the process, with substantial improvements in reasoning quality confirmed through extensive evaluations. These findings provide strong evidence of RLVR's potential to enhance LLM reasoning, offering valuable insights into its mechanisms and performance improvements.

cs.AI↗

arXiv2025

SeerAttention-R: Sparse Attention Adaptation for Long Reasoning

We introduce SeerAttention-R, a sparse attention framework specifically tailored for the long decoding of reasoning models. Extended from SeerAttention, SeerAttention-R retains the design of learning attention sparsity through a self-distilled gating mechanism, while removing query pooling to accommodate auto-regressive decoding. With a lightweight plug-in gating, SeerAttention-R is flexible and can be easily integrated into existing pretrained model without modifying the original parameters. We demonstrate that SeerAttention-R, trained on just 0.4B tokens, maintains near-lossless reasoning accuracy with 4K token budget in AIME benchmark under large sparse attention block sizes (64/128). Using TileLang, we develop a highly optimized sparse decoding kernel that achieves near-theoretical speedups of up to 9x over FlashAttention-3 on H100 GPU at 90% sparsity. Code is available at: https://github.com/microsoft/SeerAttention.

cs.LG↗

arXiv2025

rStar-Coder: Scaling Competitive Code Reasoning with a Large-Scale Verified Dataset

Advancing code reasoning in large language models (LLMs) is fundamentally limited by the scarcity of high-difficulty datasets, especially those with verifiable input-output test cases necessary for rigorous solution validation at scale. We introduce rStar-Coder, which significantly improves LLM code reasoning capabilities by constructing a large-scale, verified dataset of 418K competition-level code problems, 580K long-reasoning solutions along with rich test cases of varying difficulty. This is achieved through three core contributions: (1) we curate competitive programming code problems and oracle solutions to synthesize new, solvable problems; (2) we introduce a reliable input-output test case synthesis pipeline that decouples the generation into a three-step input generation method and a mutual verification mechanism for effective output labeling; (3) we augment problems with high-quality, test-case-verified long-reasoning solutions. Extensive experiments on Qwen models (1.5B-14B) across various code reasoning benchmarks demonstrate the superiority of rStar-Coder dataset, achieving leading performance comparable to frontier reasoning LLMs with much smaller model sizes. On LiveCodeBench, rStar-Coder improves Qwen2.5-7B from 17.4% to an impressive 57.3%, and Qwen2.5-14B from 23.3% to 62.5%, surpassing o3-mini (low) by3.1%. On the more challenging USA Computing Olympiad, our 7B model achieves an average pass@1 accuracy of 16.15%, outperforming the frontier-level QWQ-32B. Code and the dataset will be released at https://github.com/microsoft/rStar.

cs.CL↗

arXiv2025

SwarmThinkers: Learning Physically Consistent Atomic KMC Transitions at Scale

Can a scientific simulation system be physically consistent, interpretable by design, and scalable across regimes--all at once? Despite decades of progress, this trifecta remains elusive. Classical methods like Kinetic Monte Carlo ensure thermodynamic accuracy but scale poorly; learning-based methods offer efficiency but often sacrifice physical consistency and interpretability. We present SwarmThinkers, a reinforcement learning framework that recasts atomic-scale simulation as a physically grounded swarm intelligence system. Each diffusing particle is modeled as a local decision-making agent that selects transitions via a shared policy network trained under thermodynamic constraints. A reweighting mechanism fuses learned preferences with transition rates, preserving statistical fidelity while enabling interpretable, step-wise decision making. Training follows a centralized-training, decentralized-execution paradigm, allowing the policy to generalize across system sizes, concentrations, and temperatures without retraining. On a benchmark simulating radiation-induced Fe-Cu alloy precipitation, SwarmThinkers is the first system to achieve full-scale, physically consistent simulation on a single A100 GPU, previously attainable only via OpenKMC on a supercomputer. It delivers up to 4963x (3185x on average) faster computation with 485x lower memory usage. By treating particles as decision-makers, not passive samplers, SwarmThinkers marks a paradigm shift in scientific simulation--one that unifies physical consistency, interpretability, and scalability through agent-driven intelligence.

cs.AI↗