arXiv subjects

Haozhi Han

Publications and source records attributed to Haozhi Han.

9 recordsLinked to original sources

arXiv2026

EvoCG: Self-Evolving Precision Control for Faster Conjugate Gradient

Modern GPUs offer far higher throughput in low precision than in FP64, but exploiting this in conjugate gradient (CG) solvers is difficult because tolerance to reduced precision evolves with the Krylov state. We present EvoCG, a mixed-precision CG solver that treats tile-wise precision as an online control action rather than a fixed setting: a reinforcement-learning policy in the iteration loop selects per-tile precision from the evolving solver state, made profitable by co-design with a Tile-CSC unified mixed-precision SpMV kernel and a low-overhead in-loop runtime. Across 47 SPD matrices from eight scientific domains, EvoCG is the fastest solver overall, with geometric-mean speedups of 2.52x, 3.06x, 2.48x, 1.93x, and 6.99x over cuSPARSE, PETSc, Ginkgo, Mille-FP64, and Mille-Mixed. On the same substrate, it improves time-to-solution over EvoCG-FP64 by 1.28x at only 11.4% more iterations and 1.09% overhead, with FP64-recomputed final true-residual norms nearly identical to those of FP64, and extends to Jacobi-preconditioned CG without retraining, yielding a further 1.15x geometric-mean speedup over EvoCG-FP64.

cs.DC↗

arXiv2026

AtomWorld-Mem: Memory-Restored World States for Long-Horizon Atomistic Evolution

High-fidelity atomistic evolution over long timescales requires more than observing the current crystal configuration. Instantaneous atomistic snapshots are often incomplete: locally similar configurations can correspond to different hidden dynamical contexts, future event preferences, and waiting-time scales. We argue that this snapshot ambiguity makes long-horizon atomistic evolution fundamentally a memory-based world-state restoration problem. To address this, we introduce AtomWorld-Mem, a memory-restored atomistic world model that recovers the latent world state missing from instantaneous crystal snapshots. AtomWorld-Mem treats the evolving alloy as an AtomWorld: spatial encoders write multi-scale atomistic keyframes from dense local topology and sparse long-range defect context, while short-term event memory and long-term structural memory integrate these keyframes across time to restore a future-predictive evolutionary state. The restored state is used to prioritize legal vacancy-mediated events under single-event Kinetic Monte Carlo (KMC) constraints, while event legality, physical execution, and residence-time updates remain governed by the underlying simulator. Empirically, AtomWorld-Mem improves long-horizon atomistic progress under fixed microscopic event budgets while maintaining high-fidelity evolution across energetic, structural, and vacancy-transport observables. It further transfers zero-shot across diverse unseen alloy-temperature AtomWorlds, suggesting that the learned memory-restoration mechanism captures reusable principles of hidden-state inference rather than a system-specific local energy heuristic. These results position memory-restored world-state modeling as a promising route toward efficient, physically grounded, and transferable atomistic evolution.

cs.AI↗

arXiv2026

AtomWorld-Mirror: Macro-Step World Modeling of Critical Evolution Backbones for Materials Dynamics

Atomistic simulation is a fundamental tool for studying long-term materials evolution, from diffusion and defect dynamics to interfacial reactions and fracture. Yet conventional simulators typically advance at microscopic resolution, spending substantial computation on low-impact local updates before reaching structurally consequential states, an evolutionary-resolution bottleneck that limits long-horizon simulation. We propose AtomWorld-Mirror, a time-aware macro-step world model for the critical evolution backbone of atomic systems. For Step-Wise atomistic simulation, AtomWorld-Mirror distills short micro-event segments into physically reachable transitions between key states, jointly predicting sparse structural edits and accumulated physical time through latent macro-step dynamics. Local reachability, inventory conservation, and continuous-time consistency constrain each transition. By amortizing local atomic physics into a reusable latent macro model and replacing explicit micro-event replay with macro-step inference, this formulation provides a path toward substantially faster prediction of long-term materials evolution while preserving structural validity and time semantics. Across five atomic systems, spanning Cu-rich RPV steel irradiation aging, Cu-Zr metallic glass, and Li$_3$N-based anti-perovskite solid electrolyte, macro-step inference delivers a speed up of $10^3$ to $10^4$ times over event-by-event simulation.

cs.AI↗

arXiv2026

Efficient World Action Model Inference with Adaptive Intermediate States

World Action Models (WAMs) enable future-aware control by jointly modeling actions and environment dynamics. However, iterative diffusion or flow inference incurs substantial denoising latency. Prior inference state offers a natural opportunity for acceleration, yet changing planning contexts, observations, and intermediate representations can quickly render retained state stale. Preserving useful computation therefore requires adapting inference state rather than reusing it as-is. To this end, we present $\mathrm{WAM}{\scriptstyle\mathrm{ACHINE}}$, a training-free framework that accelerates WAM inference by preserving and adapting inference state for efficient and accurate continuation as the control loop evolves. Across closed-loop replans, Trajectory Remapping remaps replan state from the preceding replan to initialize the next replan, reducing redundant trajectory generation. Across denoising steps, Observation Rebinding performs anticipatory inference during action execution and rebinds retained denoising state to the real observation for continuation when consistency checks pass, reducing latency exposed to the control loop. Across Transformer layers, Residual Rescaling selectively rescales retained layer state and refreshes it through full computation of the middle layers when probe checks fail, reducing repeated Transformer computation. Evaluations of three representative WAM architectures on LIBERO and RoboTwin 2.0 show that $\mathrm{WAM}{\scriptstyle\mathrm{ACHINE}}$ achieves 1.47-3.05$\times$ speedups in observation-to-action latency and 2.23-3.27$\times$ speedups in GPU inference time per replan, while preserving 96.69-99.54% of native WAM task success.

cs.RO↗

arXiv2026

MakoXC: Rearchitecting DFT Exchange-Correlation with Matrix-Aligned and Knowledge-Organized Sparsity

Density Functional Theory (DFT) is indispensable for materials science and drug discovery, yet the exchange--correlation (XC) evaluation remains a major bottleneck due to its cubic scaling. Although linear-scaling methods exploit electronic nearsightedness to reduce asymptotic complexity, they produce irregular sparse workloads that hide implicit sparsity and prevent efficient use of modern AI accelerators. We present MakoXC, a modular matrix-aligned XC evaluation engine that rearchitects nearsightedness-induced sparsity into regular, accelerator-friendly computations. MakoXC co-designs three key techniques: (1) Matrix-Aligned Cells reorganize nearsightedness-induced interactions into dense, accelerator-aligned data clusters; (2) Sparsity-Guided Activation translates deeper implicit sparsity into numerically correct structured execution for practical linear scaling; and (3) Kernel-Fused Pipeline consolidates fragmented workloads into a unified, compute-intensive execution path that fully unleashes accelerator throughput. Extensive evaluations show that MakoXC achieves average speedups of 67.8$\times$ speedup over standard XC evaluation and 4.7$\times$ over state-of-the-art linear-scaling methods. When integrated into a production-grade commercial DFT package, MakoXC scales XC evaluation to ubiquitin (1,231 atoms, def2-SVP) on 64 GPUs, enabling the end-to-end DFT calculation to complete in under five minutes. By restructuring XC evaluation into a unified, structured computation, MakoXC demonstrates how scientific workloads can achieve genuine low complexity while maximizing parallel efficiency on AI accelerators.

cs.DC↗

arXiv2026

Unfolding an Atomistic World: Atomistic Simulation of Reactor Pressure Vessel Steel Across Year-and-Meter Scales

Lifetime prediction of reactor pressure vessel (RPV) steel requires bridging atomistic degradation mechanisms with service-scale spatial and temporal regimes, from Angstroms and picoseconds to meters and decades. Existing engineering-scale models provide long-range reach but rely on fitted degradation laws, while recent atomistic kinetic Monte Carlo (AKMC) advances still fail to achieve year-and-meter-scale coverage. We present AtomWorld, an atomistic world-modeling framework for RPV steel lifetime simulation co-designed with leadership-scale supercomputing through three tightly coupled layers: (1) algorithm: AtomWorld recasts classical AKMC as an atomistic world model that learns consequence-aware state transitions over the ab initio energy landscape; (2) HPC: it co-designs this formulation with modern supercomputers, yielding a compute-dense, synchronization-light, and communication-efficient execution pipeline; and (3) application: it extends atomistic world modeling to engineering-scale simulation through a physically grounded voxel-parallel framework, offering a scalable pathway from local atomistic dynamics to engineering-scale degradation evolution. We demonstrate a paradigm shift in atomistic simulation: AtomWorld enables atomistic simulation of RPV steel across year-and-meter scales for the first time, extending direct atomistic modeling to ten-quintillion-atom systems and achieving a time-to-solution of 1.71 days for one simulated service year. These capabilities are sustained across five leadership supercomputers with 92-97% scaling efficiency and peak performance up to 1.27 EFLOP/s, corresponding to 48% of the Lineshine peak FP64 performance.

cs.DC↗

arXiv2025

ABACUS: An Electronic Structure Analysis Package for the AI Era

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and molecular dynamics functions and is compatible with both plane-wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, and real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, HamGNN, etc.

cond-mat.mtrl-sci↗

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↗

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↗