arXiv subjects

Yiming Guan

Publications and source records attributed to Yiming Guan.

5 recordsLinked to original sources

arXiv2026

Voltage-embedded equivariant machine learning potential for open system simulations

Modeling electrochemical interfaces under operational non-equilibrium conditions is vital for energy technologies but remains bottlenecked by the expensive cost of ab initio methods. Current machine learning potentials, largely designed for closed systems under homogeneous electric fields, are limited in open quantum transport applications. To overcome this, we present an E(3)-equivariant graph neural network that embeds voltage bias for open-system simulations. Our approach decouples the system energy and forces into zero-bias and bias-dependent contributions, assigning distinct vector encodings to electrode and scattering-region atoms to capture non-equilibrium conditions. Trained on limited discrete bias data, the model achieves high predictive accuracy and robust extrapolation transferability. When applied to a lithium/water interface, our model successfully captures the field-induced dynamic reorientation of water molecules and reproduces asymmetric electrochemical behavior at different electrodes.

physics.chem-ph↗

arXiv2026

TreeSeeker: Tree-Structured Trial, Error, and Return in Deep Search

Deep search requires agents to answer complex questions through multi-step web search, browsing, evidence comparison, and synthesis. A central challenge is deciding how to search when several directions look plausible but only some will later lead to reliable evidence. If an agent greedily follows the current best-looking direction, it may keep extending a weak continuation. If it explores without discipline, it may waste budget on disconnected trials. We propose TreeSeeker, an inference-time framework for controlled trial-and-error in deep search. TreeSeeker organizes search as branch-and-return search over tree-structured states, where each branch is a tentative direction for a sub-goal. At each round, TreeSearch reads all sub-goal trees, identifies active goals, and uses textual UCB signals of value, uncertainty, and risk to select among exploiting a promising branch, exploring an uncertain alternative, or pruning an unproductive continuation and returning to an earlier branch point. TreeMem supports this control loop by keeping evidence, uncertainty, conflicts, progress, and failure cues attached to the branches that produced them, so trial outcomes can guide later decisions. Experiments on XBench-DeepSearch, BrowseComp, and BrowseComp-ZH show that TreeSeeker consistently outperforms strong open-source baselines, suggesting that explicit branch-and-return control complements stronger reasoning and tool execution.

cs.AI↗

arXiv2026

Computer-Using World Model

Agents operating in complex software environments benefit from reasoning about the consequences of their actions, as even a single incorrect user interface (UI) operation can derail long, artifact-preserving workflows. This challenge is particularly acute for computer-using scenarios, where real execution does not support counterfactual exploration, making large-scale trial-and-error learning and planning impractical despite the environment being fully digital and deterministic. We introduce the Computer-Using World Model (CUWM), a world model for desktop software that predicts the next UI state given the current state and a candidate action. CUWM adopts a two-stage factorization of UI dynamics: it first predicts a textual description of agent-relevant state changes, and then realizes these changes visually to synthesize the next screenshot. CUWM is trained on offline UI transitions collected from agents interacting with real Microsoft Office applications, and further refined with a lightweight reinforcement learning stage that aligns textual transition predictions with the structural requirements of computer-using environments. We evaluate CUWM via test-time action search, where a frozen agent uses the world model to simulate and compare candidate actions before execution. Across a range of Office tasks, world-model-guided test-time scaling improves decision quality and execution robustness.

cs.SE↗

arXiv2025

DistJoin: A Decoupled Join Cardinality Estimator based on Adaptive Neural Predicate Modulation

Research on learned cardinality estimation has made significant progress in recent years. However, existing methods still face distinct challenges that hinder their practical deployment in production environments. We define these challenges as the ``Trilemma of Cardinality Estimation'', where learned cardinality estimation methods struggle to balance generality, accuracy, and updatability. To address these challenges, we introduce DistJoin, a join cardinality estimator based on efficient distribution prediction using multi-autoregressive models. Our contributions are threefold: (1) We propose a method to estimate join cardinality by leveraging the probability distributions of individual tables in a decoupled manner. (2) To meet the requirements of efficiency for DistJoin, we develop Adaptive Neural Predicate Modulation (ANPM), a high-throughput distribution estimation model. (3) We demonstrate that an existing similar approach suffers from variance accumulation issues by formal variance analysis. To mitigate this problem, DistJoin employs a selectivity-based approach to infer join cardinality, effectively reducing variance. In summary, DistJoin not only represents the first data-driven method to support both equi and non-equi joins simultaneously but also demonstrates superior accuracy while enabling fast and flexible updates. The experimental results demonstrate that DistJoin achieves the highest accuracy, robustness to data updates, generality, and comparable update and inference speed relative to existing methods.

cs.DB↗

arXiv2025

Algorithmic Complexity Attacks on All Learned Cardinality Estimators: A Data-centric Approach

Learned cardinality estimators show promise in query cardinality prediction, yet they universally exhibit fragility to training data drifts, posing risks for real-world deployment. This work is the first to theoretical investigate how minimal data-level drifts can maximally degrade the accuracy of learned estimators. We propose data-centric algorithmic complexity attacks against learned estimators in a black-box setting, proving that finding the optimal attack strategy is NP-Hard. To address this, we design a polynomial-time approximation algorithm with a $(1-κ)$ approximation ratio. Extensive experiments demonstrate our attack's effectiveness: on STATS-CEB and IMDB-JOB benchmarks, modifying just 0.8\% of training tuples increases the 90th percentile Qerror by three orders of magnitude and raises end-to-end processing time by up to 20$\times$. Our work not only reveals critical vulnerabilities in deployed learned estimators but also provides the first unified worst-case theoretical analysis of their fragility under data updates. Additionally, we identify two countermeasures to mitigate such black-box attacks, offering insights for developing robust learned database optimizers.

cs.DB↗