arXiv subjects

Yizhou Sun

Publications and source records attributed to Yizhou Sun.

At least 37 records · Page 2Linked to original sources

arXiv2026

Hybrid Lagrangian-Eulerian Model for Lagrangian Fluid Simulation

Pure Lagrangian neural simulators offer geometric flexibility and exact advection, making them well-suited for modeling moving domains and free surfaces. However, the absence of a fixed global reference frame introduces two severe limitations: a spatial bottleneck, in which model capacity is wasted on uniform regions because the dense particle neighborhoods required for stable gradients are applied indiscriminately, and rapid temporal drift, caused by purely local message passing that lacks a global anchor. Inspired by classical hybrid numerical solvers, we propose a Hybrid Lagrangian-Eulerian neural simulator that augments Lagrangian dynamics with an Eulerian representation. To address the spatial bottleneck, we introduce adaptive downsampling that eliminates kinematic redundancy, preserving micro-scale details on particles while aggregating compressed features onto Eulerian nodes to resolve large-scale dynamics. To counter temporal drift, we employ a cross-attention mechanism that queries these Eulerian features, using the fixed grid as a stable spatial anchor to correct trajectory deviations at every timestep. Comprehensive experiments show that this hierarchical, cross-attended design substantially suppresses error accumulation, establishing a new state-of-the-art for accuracy and rollout stability in Lagrangian fluid simulation.

cs.CE↗

arXiv2026

Generalized Neural Operator for Parametric and Boundary-Value Problems

Developing foundational neural simulators for Partial Differential Equations (PDEs) requires robust generalization across diverse physical parameters and boundary conditions. However, current deep learning approaches largely face a structural trade-off between condition-agnostic deployment and physical fidelity. Purely data-driven operators infer the underlying physics implicitly and thus lack the explicit constraints needed to ensure physically valid solutions across varying domains, rendering the learning problem ill-posed. On the other hand, Physics-Informed Neural Networks (PINNs) enforce rigorous physical constraints but necessitate costly, instance-specific optimization. Furthermore, the massive scale of emerging foundational operators has severely degraded their inference speeds, making them computationally uncompetitive with traditional numerical solvers. To address this bottleneck between condition-agnostic deployment, physical rigor, and inference efficiency, we propose a \textit{Generalized Neural Operator}. By formalizing the classical conditions for well-posedness within neural operators, our framework demonstrates the theoretical benefits of explicitly conditioning on PDE parameters and boundary conditions. To implement this synthesis without compromising computational speed, we introduce three novel architectural components: a parameter-gated mixture of kernels for efficient parameter generalization, a generalized boundary transfer operator that projects arbitrary boundary constraints into a unified latent Dirichlet representation, and a specialized training objective to ensure stability. Extensive experiments demonstrate that our theoretically grounded approach achieves superior generalization across heterogeneous physical regimes while maintaining strict inference efficiency comparable to conventional numerical baselines.

cs.CE↗

arXiv2026

RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning

Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial search space makes this task challenging even for expert chemists. Traditional methods combine tree search with offline-trained value networks that score candidates in isolation, without reasoning about complete multi-step routes. Recent work leverages Large Language Models (LLMs) for this task, but relies on simple interfaces that limit exploration of the full search space. We introduce RetroAgent, an LLM agent that bridges symbolic search and neural reasoning through a harness with structured memory. Through memory and chemistry tools, the agent observes the full search state, including explored routes, available alternatives, and properties of intermediates, enabling informed decisions grounded in both global progress and domain knowledge. Experiments on in-distribution and out-of-distribution benchmarks demonstrate that RetroAgent delivers strong performance and generalization.

cs.AI↗

arXiv2026

ARLArena: A Unified Framework for Stable Agentic Reinforcement Learning

Agentic reinforcement learning (ARL) has rapidly gained attention as a promising paradigm for training agents to solve complex, multi-step interactive tasks. Despite encouraging early results, ARL remains highly unstable, often leading to training collapse. This instability limits scalability to larger environments and longer interaction horizons, and constrains systematic exploration of algorithmic design choices. In this paper, we first propose ARLArena, a stable training recipe and systematic analysis framework that examines training stability in a controlled and reproducible setting. ARLArena first constructs a clean and standardized testbed. Then, we decompose policy gradient into four core design dimensions and assess the performance and stability of each dimension. Through this fine-grained analysis, we distill a unified perspective on ARL and propose SAMPO, a stable agentic policy optimization method designed to mitigate the dominant sources of instability in ARL. Empirically, SAMPO achieves consistently stable training and strong performance across diverse agentic tasks. Overall, this study provides a unifying policy gradient perspective for ARL and offers practical guidance for building stable and reproducible LLM-based agent training pipelines.

cs.AI↗

arXiv2026

SkillsBench: Benchmarking How Well Agent Skills Work Across Diverse Tasks

Agent Skills are structured packages of procedural knowledge that augment large language model (LLM) agents at inference time. Despite rapid adoption, there is no standard way to measure whether they actually help. We present SkillsBench, a benchmark whose current inventory contains 87 tasks across 8 domains paired with curated Skills and deterministic verifiers. Our latest aggregate evaluation runs the 87-task benchmark under matched no-Skills and curated-Skills conditions for 18 model-harness configurations. Curated Skills raise the average pass rate from 33.9% to 50.5% (+16.6 percentage points; 25.5% normalized gain), with configuration-level gains ranging from +4.1 to +25.7 pp. Focused Skills with at most three modules outperform larger or exhaustive bundles, and smaller models with Skills can match larger models without them. SkillsBench establishes paired evaluation as the foundation for rigorous measurement of Skill efficacy on agentic, expertise-heavy work.

cs.AI↗

arXiv2026

HarnessBridge: Learnable Bidirectional Controller for LLM Agent Harness

Large language models are increasingly deployed as agents for long-horizon tasks, yet their performance is shaped not only by model capability and environment design, but also by the harness that mediates agent--environment interaction. Existing harnesses are largely manually engineered, making them difficult to scale as trajectories grow longer and interactions become more complex. In this work, we ask whether harness can be generated by a learnable plug-in module that can be trained in an end-to-end fashion. We introduce HarnessBridge, a lightweight learnable harness controller that parameterizes the agent--environment interface as a bidirectional projection. HarnessBridge learns two bidirectional projections: observation projection, which distills raw trajectories into compact, decision-relevant states, and action projection, which converts proposed actions into executable transitions or trajectory-grounded rejections. We train HarnessBridge on a harness supervision dataset via unified instruction tuning. On Terminal-Bench~2.0 and SWE-bench Verified, HarnessBridge matches or surpasses strong specialized harnesses while substantially reducing token usage and trajectory length, and generalizes from smaller generators to larger commercial models.

cs.AI↗

arXiv2026

Understand and Accelerate Memory Processing Pipeline for Large Language Model Inference

Modern large language models (LLMs) increasingly depends on efficient long-context processing and generation mechanisms, including sparse attention, retrieval-augmented generation (RAG), and compressed contextual memory, to support complex reasoning. We show that these optimizations can be unified into a four-step memory processing pipeline: Prepare Memory, Compute Relevancy, Retrieval, and Apply to Inference. Through systematic profiling, we identify a 22%-97% memory processing overhead in LLM inference and strong heterogeneity in its computational characteristics. Motivated by this insight, we argue that \textbf{heterogeneous systems} are well-suited to accelerate memory processing and thus end-to-end inference. We demonstrate this approach on a GPU-FPGA system by offloading sparse, irregular, and memory-bounded operations to FPGAs while retaining compute-intensive operations on GPUs. Evaluated on an AMD MI210 GPU and an Alveo U55C FPGA, our system is up to $2.2\times$ faster and achieves up to $4.7\times$ less energy across multiple LLM inference optimizations than the GPU baseline (similar results hold on NVIDIA A100). These results establish heterogeneous systems as a practical direction for efficient LLM memory processing and inform future heterogeneous hardware design.

cs.DC↗

arXiv2026

Structure-Aware RAG: Structured Retrieval Augmented Generation from Noisy Data for Conversational Agents

Large Language Models (LLMs) have been widely adopted in conversational applications. However, their reliance on parametric knowledge limits reliability in real-world scenarios that require dynamic or domain-specific information. Retrieval-Augmented Generation (RAG) addresses this limitation by incorporating external knowledge during generation, but existing text-based and graph-based RAG methods often struggle with noisy or irrelevant contexts. In this work, we propose Structure-aware Retrieval Augmented Generation (SA-RAG), which uses tables as an intermediate structured representation to provide a compact and controllable interface that reduces noise while preserving essential information. We introduce a quality-aware table metadata generation framework that models metadata normalization and effectiveness, improving metadata quality and downstream performance. Furthermore, we explore both training-free and training-based table generation methods. Generation validation and direct preference optimization further improve table quality while maintaining semantic and structural consistency. Experiments on two noisy real-world datasets show that SA-RAG significantly outperforms existing RAG baselines. Our code is publicly available at a public repository.

cs.CL↗

arXiv2026

FD-Bench: A Modular and Fair Benchmark for Data-driven Fluid Simulation

Data-driven modeling of fluid dynamics has advanced rapidly with neural PDE solvers, yet a fair and strong benchmark remains fragmented due to the absence of unified PDE datasets and standardized evaluation protocols. Although architectural innovations are abundant, fair assessment is further impeded by the lack of clear disentanglement between spatial, temporal and loss modules. In this paper, we introduce FD-Bench, the first fair, modular, comprehensive and reproducible benchmark for data-driven fluid simulation. FD-Bench systematically evaluates 85 baseline models across 10 representative flow scenarios under a unified experimental setup. It provides four key contributions: (1) a modular design enabling fair comparisons across spatial, temporal, and loss function modules; (2) the first systematic framework for direct comparison with traditional numerical solvers; (3) fine-grained generalization analysis across resolutions, initial conditions, and temporal windows; and (4) a user-friendly, extensible codebase to support future research. Through rigorous empirical studies, FD-Bench establishes the most comprehensive leaderboard to date, resolving long-standing issues in reproducibility and comparability, and laying a foundation for robust evaluation of future data-driven fluid models. The code is open-sourced at https://github.com/WillDreamer/FD-Bench.

physics.flu-dyn↗

arXiv2026

Can Current Agents Close the Discovery-to-Application Gap? A Case Study in Minecraft

Discovering causal regularities and applying them to build functional systems--the discovery-to-application loop--is a hallmark of general intelligence, yet evaluating this capacity has been hindered by the vast complexity gap between scientific discovery and real-world engineering. We introduce SciCrafter, a Minecraft-based benchmark that operationalizes this loop through parameterized redstone circuit tasks. Agents must ignite lamps in specified patterns (e.g., simultaneously or in timed sequences); scaling target parameters substantially increases construction complexity and required knowledge, forcing genuine discovery rather than reliance on memorized solutions. Evaluating frontier models including GPT-5.2, Gemini-3-Pro, and Claude-Opus-4.5 under a general-purpose code agent scaffold, we find that all plateau at approximately 26% success rate. To diagnose these failures, we decompose the loop into four capacities--knowledge gap identification, experimental discovery, knowledge consolidation, and knowledge application--and design targeted interventions whose marginal contributions serve as proxies for corresponding gaps. Our analysis reveals that although the general knowledge application capability still remains as the biggest gap across all models, for frontier models the knowledge gap identification starts to become a major hurdle--indicating the bottleneck is shifting from solving problems right to raising the right problems for current AI. We release SciCrafter as a diagnostic probe for future research on AI systems that navigate the full discovery-to-application loop.

cs.AI↗

arXiv2026

Dynamic Generation of Multi-LLM Agents Communication Topologies with Graph Diffusion Models

The efficiency of multi-agent systems driven by large language models (LLMs) largely hinges on their communication topology. However, designing an optimal topology is a non-trivial challenge, as it requires balancing competing objectives such as task performance, communication cost, and robustness. Existing frameworks often rely on static or hand-crafted topologies, which inherently fail to adapt to diverse task requirements, leading to either excessive token consumption for simple problems or performance bottlenecks for complex ones. To address this challenge, we introduce a novel generative framework called \textit{Guided Topology Diffusion (GTD)}. Inspired by conditional discrete graph diffusion models, GTD formulates topology synthesis as an iterative construction process. At each step, the generation is steered by a lightweight proxy model that predicts multi-objective rewards (e.g., accuracy, utility, cost), enabling real-time, gradient-free optimization towards task-adaptive topologies. This iterative, guided synthesis process distinguishes GTD from single-step generative frameworks, enabling it to better navigate complex design trade-offs. We validated GTD across multiple benchmarks, and experiments show that this framework can generate highly task-adaptive, sparse, and efficient communication topologies, significantly outperforming existing methods in LLM agent collaboration.

cs.CL↗

arXiv2026

Flow Field Reconstruction with Sensor Placement Policy Learning

Flow-field reconstruction from sparse sensor measurements remains a central challenge in modern fluid dynamics, as the need for high-fidelity data often conflicts with practical limits on sensor deployment. Existing deep learning-based methods have demonstrated promising results, but they typically depend on simplifying assumptions such as two-dimensional domains, predefined governing equations, synthetic datasets derived from idealized flow physics, and unconstrained sensor placement. In this work, we address these limitations by studying flow reconstruction under realistic conditions and introducing a directional transport-aware Graph Neural Network (GNN) that explicitly encodes both flow directionality and information transport. We further show that conventional sensor placement strategies frequently yield suboptimal configurations. To overcome this, we propose a novel Two-Step Constrained PPO procedure for Proximal Policy Optimization (PPO), which jointly optimizes sensor layouts by incorporating flow variability and accounts for reconstruction model's performance disparity with respect to sensor placement. We conduct comprehensive experiments under realistic assumptions to benchmark the performance of our reconstruction model and sensor placement policy. Together, they achieve significant improvements over existing methods.

cs.CE↗

arXiv2026

PG-LRF: Physiology-Guided Latent Rectified Flow for Electro-Hemodynamic PPG-to-ECG Generation

Electrocardiography (ECG) is the clinical standard for cardiac assessment but requires dedicated hardware that does not scale to daily-life monitoring. Photoplethysmography (PPG) is ubiquitous in wearables but lacks ECG-specific diagnostic morphology and is corrupted by motion and sensor noise. PPG-to-ECG generation aims to bridge this gap by recovering electrical morphology and timing from peripheral pulse signals. However, existing methods largely rely on statistical alignment and data-driven generation. They fail to explicitly structure the latent space around physiology-aware electro-hemodynamic factors and lack constraints from forward physiological dynamics. To address these challenges, we propose PG-LRF, a physiology-guided latent rectified flow framework. PG-LRF introduces an electro-hemodynamic simulator that co-models ECG and PPG through shared cardiac phase dynamics. Guided by this simulator, a Physiology-Aware AutoEncoder learns a structured electro-hemodynamic latent space. Then we integrate this simulator guidance into a PPG-conditioned latent rectified flow, enforcing ECG-side morphology consistency and ECG-to-PPG forward hemodynamic consistency during generative transport. Experiments on the large-scale MC-MED dataset demonstrate that PG-LRF significantly improves PPG-to-ECG generation and downstream cardiovascular disease classification, proving its ability to generate ECGs that are both signal-faithful and physiologically plausible under the ECG-to-PPG hemodynamic pathway

eess.SP↗

arXiv2026

T$^2$PO: Uncertainty-Guided Exploration Control for Stable Multi-Turn Agentic Reinforcement Learning

Recent progress in multi-turn reinforcement learning (RL) has significantly improved reasoning LLMs' performances on complex interactive tasks. Despite advances in stabilization techniques such as fine-grained credit assignment and trajectory filtering, instability remains pervasive and often leads to training collapse. We argue that this instability stems from inefficient exploration in multi-turn settings, where policies continue to generate low-information actions that neither reduce uncertainty nor advance task progress. To address this issue, we propose Token- and Turn-level Policy Optimization (T$^2$PO), an uncertainty-aware framework that explicitly controls exploration at fine-grained levels. At the token level, T$^2$PO monitors uncertainty dynamics and triggers a thinking intervention once the marginal uncertainty change falls below a threshold. At the turn level, T$^2$PO identifies interactions with negligible exploration progress and dynamically resamples such turns to avoid wasted rollouts. We evaluate T$^2$PO in diverse environments, including WebShop, ALFWorld, and Search QA, demonstrating substantial gains in training stability and performance improvements with better exploration efficiency. Code is available at: https://github.com/WillDreamer/T2PO.

cs.AI↗

arXiv2026

Why Are We Moral? An LLM-based Agent Simulation Approach to Study Moral Evolution

The evolution of morality presents a puzzle: natural selection should favor self-interest, yet humans developed moral systems promoting altruism. Traditional approaches must abstract away cognitive processes, leaving open how cognitive factors shape moral evolution. We introduce an LLM-based agent simulation framework that brings cognitive realism to this question: agents with varying moral dispositions perceive, remember, reason, and decide in a simulated prehistoric hunter-gatherer society. This enables us to manipulate factors that traditional models cannot represent -- such as moral type observability and communication bandwidth -- and to discover emergent cognitive mechanisms from agent interactions. Across 20 runs spanning four settings, we find that cooperation and mutual help are the central driver of evolutionary survival, with universal and reciprocal morality exhibiting the most stable outcomes across conditions while selfishness is strongly disfavoured. Beyond cooperation itself, we further identify cognition as a central mediator -- most clearly through a cost of moral judgment that shifts the winning moral type across settings, with a self-purging effect among selfish agents as an additional cognitive pattern. We validate robustness across multiple LLM backbones, architecture ablations, and prompt sensitivity analyses. This work establishes LLM-based simulation as a powerful new paradigm to complement traditional research in evolutionary biology and anthropology, opening new avenues for investigating the complexities of moral and social evolution.

cs.MA↗

arXiv2026

LLMs Reading the Rhythms of Daily Life: Aligned Understanding for Behavior Prediction and Generation

Human daily behavior unfolds as complex sequences shaped by intentions, preferences, and context. Effectively modeling these behaviors is crucial for intelligent systems such as personal assistants and recommendation engines. While recent advances in deep learning and behavior pre-training have improved behavior prediction, key challenges remain--particularly in handling long-tail behaviors, enhancing interpretability, and supporting multiple tasks within a unified framework. Large language models (LLMs) offer a promising direction due to their semantic richness, strong interpretability, and generative capabilities. However, the structural and modal differences between behavioral data and natural language limit the direct applicability of LLMs. To address this gap, we propose Behavior Understanding Alignment (BUA), a novel framework that integrates LLMs into human behavior modeling through a structured curriculum learning process. BUA employs sequence embeddings from pretrained behavior models as alignment anchors and guides the LLM through a three-stage curriculum, while a multi-round dialogue setting introduces prediction and generation capabilities. Experiments on two real-world datasets demonstrate that BUA significantly outperforms existing methods in both tasks, highlighting its effectiveness and flexibility in applying LLMs to complex human behavior modeling.

cs.CL↗

arXiv2026

Report for NSF Workshop on AI for Electronic Design Automation

This report distills the discussions and recommendations from the NSF Workshop on AI for Electronic Design Automation (EDA), held on December 10, 2024 in Vancouver alongside NeurIPS 2024. Bringing together experts across machine learning and EDA, the workshop examined how AI-spanning large language models (LLMs), graph neural networks (GNNs), reinforcement learning (RL), neurosymbolic methods, etc.-can facilitate EDA and shorten design turnaround. The workshop includes four themes: (1) AI for physical synthesis and design for manufacturing (DFM), discussing challenges in physical manufacturing process and potential AI applications; (2) AI for high-level and logic-level synthesis (HLS/LLS), covering pragma insertion, program transformation, RTL code generation, etc.; (3) AI toolbox for optimization and design, discussing frontier AI developments that could potentially be applied to EDA tasks; and (4) AI for test and verification, including LLM-assisted verification tools, ML-augmented SAT solving, security/reliability challenges, etc. The report recommends NSF to foster AI/EDA collaboration, invest in foundational AI for EDA, develop robust data infrastructures, promote scalable compute infrastructure, and invest in workforce development to democratize hardware design and enable next-generation hardware systems. The workshop information can be found on the website https://ai4eda-workshop.github.io/.

cs.LG↗

arXiv2026

ConFu: Contemplate the Future for Better Speculative Sampling

Speculative decoding has emerged as a powerful approach to accelerate large language model (LLM) inference by employing lightweight draft models to propose candidate tokens that are subsequently verified by the target model. The effectiveness of this paradigm critically depends on the quality of the draft model. While recent advances such as the EAGLE series achieve state-of-the-art speedup, existing draft models remain limited by error accumulation: they condition only on the current prefix, causing their predictions to drift from the target model over steps. In this work, we propose \textbf{ConFu} (Contemplate the Future), a novel speculative decoding framework that enables draft models to anticipate the future direction of generation. ConFu introduces (i) contemplate tokens and soft prompts that allow the draft model to leverage future-oriented signals from the target model at negligible cost, (ii) a dynamic contemplate token mechanism with MoE to enable context-aware future prediction, and (iii) a training framework with anchor token sampling and future prediction replication that learns robust future prediction. ConFu improves token acceptance rates and generation speed over EAGLE-3 by 8--11\% on Llama-3 3B/8B and by approximately 20\% on Qwen-3 4B across downstream tasks. We believe our work is the first to bridge speculative decoding with continuous reasoning tokens, offering a new direction for accelerating LLM inference.

cs.CL↗