arXiv subjects

Xiaonan Wang

Publications and source records attributed to Xiaonan Wang.

At least 19 recordsLinked to original sources

arXiv2026

Transitions between bulk and interfacial fracture in diamond/$c$BN heterostructures

Whether an initially crack-free heterostructure fails at its interface or within an adjoining phase is controlled by the relative cohesion of competing atomic planes, but how interfacial chemistry, crystallographic orientation, and intermixing reshape this competition remains unclear. Here, we combine density functional theory (DFT) with a fine-tuned atomistic foundation model to resolve tensile fracture in coherent diamond/cubic boron nitride (cBN) heterostructures. The resulting potential reproduces independent DFT tensile responses, including an unseen (001) interface orientation. Interfacial termination, orientation, and diffusion-induced intermixing jointly determine fracture resistance and fracture-plane selection. C-N-bonded (111) and C-B-bonded (001) remain interface-controlled throughout the investigated intermixing range, whereas pristine C-B-bonded (111) fractures at a neighboring B-N plane inside cBN because the interface is more strongly bound. Increasing the diffusion fraction from 0 to 50.0% causes a nonlinear decrease in fracture strength from 50.3 to 15.8 GPa and drives a bulk-to-interface transition through three regimes: cBN fracture up to 4.86%, configuration-dependent competition between 7.6 and 10.1%, and interfacial fracture at 12.5% and above. Atom-resolved stress fields and DFT separation energetics show that this transition is associated with stress relocation and a reversal in the relative cohesion of competing planes, while electron localization analysis connects the cohesion hierarchy to termination- and orientation-dependent bonding. These results establish an atomistic framework for controlling fracture resistance and fracture pathways in strongly bonded heterostructures.

cond-mat.mtrl-sci↗

arXiv2026

Information-Entropy-Driven Fault Propagation Modeling for Probabilistic Network Performance Prediction

Network faults can trigger cascading effects that cause abrupt and nonstationary performance degradation. Existing learning-based performance predictors mainly focus on normal operation or treat fault-induced topology and routing changes as static inputs, and typically produce deterministic point estimates. They overlook fault-propagation dynamics and uncertainty in performance evolution. The predefined-rule and purely data-driven propagation models lack a unified representation of fault definition, propagation mechanism, and impact quantification. Additionally, generic denoisers in conditional diffusion models fail to incorporate fault propagation into uncertainty modeling. To address these limitations, we propose an information-entropy-driven fault propagation paradigm (IEFP) that characterizes fault propagation via relative entropy, mutual information and transfer entropy. We then design a fault-aware graph message-passing mechanism that propagation contexts modulate network representation learning. We further develop FEMNet, which employs this mechanism as a tailored denoiser within a conditional diffusion model to enable probabilistic network performance prediction under complex fault scenarios. Compared with the strongest baselines, IEFP improves fault-prediction performance, while FEMNet reduces errors in both point and probabilistic KPI prediction.

cs.NI↗

arXiv2026

SciFigure2Code: An AI-Reconstructed Benchmark for Scientific Figure-to-Code

Scientific figures are the interface through which research claims are inspected and reused, but final published panels rarely expose the data or plotting code that produced them. Recovering this hidden provenance from pixels is therefore underdetermined. We introduce SciFigure2Code, an AI-reconstructed benchmark that instead evaluates presentation recovery: generating editable Python programs that preserve how a scientific panel is arranged and read. Role-specialized Codex agents generate, execute, visually refine, and audit silver-standard presentation programs that capture geometry, visual hierarchy, encodings, annotations, and typography without claiming to recover original measurements or author source code. This reconstruction-and-audit protocol turns final published panels into auditable reference packages; the resulting resource contains 6,740 reviewed panels and SciFigureBench, a balanced 337-panel test set across 31 chart subtypes, five domains, and three complexity levels. Across 14 zero-shot models in image-only and caption-assisted settings, execution, multi-component layouts, axes, legends, and scientific labels remain weak. Claude Opus 4.7 achieves the highest image-only Overall score, Claude Opus 4.6 leads caption-assisted reconstruction, and two-stage plan-then-code prompting improves Overall for all four tested models. SciFigure2Code provides an auditable testbed for agents that construct editable, visually faithful scientific figure presentations.

cs.CV↗

arXiv2026

CoMPASS: Collaborative Molecular Property Prediction via Adaptive Small-Large Model Synergy

Accurate molecular property prediction requires both statistical reliability and chemical reasoning. Graph neural networks can be calibrated directly on labeled assays but remain limited by the coverage of their training data. Large language models (LLMs) can compare molecular evidence and articulate chemical rationales, yet are unreliable as standalone quantitative predictors. The central challenge is therefore to determine when an LLM should influence a calibrated model and by how much. Here we present CoMPASS, a retrieval-calibrated framework for small-large model collaboration. CoMPASS retains a graph attention network (GAT) as the predictive anchor, retrieves locally relevant training molecules, provides attention-grounded evidence to an LLM, and converts its proposal into a bounded correction through an agreement-aware gate. Across six classification and two regression benchmarks, CoMPASS improves the GAT anchor in regions of correctable uncertainty while limiting LLM intervention in high-confidence regimes. Ablations show that the gains arise from validation-calibrated retrieval and bounded fusion rather than prompting alone. These results suggest that generative reasoning should augment calibrated prediction through evidence-grounded, controlled corrections rather than direct output replacement. Code is available at https://github.com/littlepeachs/CoMPASS.

cs.LG↗

arXiv2026

Learning Materials Properties from Scarce Labels and Unlabeled Crystals

Learning materials properties from scarce labels and unlabeled crystals is a central challenge for data-driven materials discovery. We present SemiMat, a controlled benchmark for semi-supervised materials property regression, and MatRank, a reliability-weighted objective for continuous pseudo-label uncertainty. SemiMat fixes labeled and unlabeled crystal inputs, graph-backbone interfaces, validation-only checkpoint selection, held-out test reporting, normalized MAE (NMAE), and method-rank summaries across six scarce-label tasks, four graph backbones, and five predefined split runs. MatRank builds pseudo-targets from labeled anchors, weights them by local reliability and weak-prediction agreement, trains weak and strong graph views consistently, and adds ranking signals so that unlabeled crystals shape both values and candidate order. Across the retained 24 backbone-task blocks, one fixed MatRank objective gives the lowest aggregate held-out test NMAE (0.896) and best average method rank (2.208). The component, OOD, and generated-pool diagnostics identify where the gain is reliable and where further screening evaluation remains necessary. Code is available at https://github.com/littlepeachs/SemiMat.

cs.LG↗

arXiv2026

ChemWorld: Programmable Chemical Worlds for Controlled and Replayable Agent Experimentation

Autonomous chemistry increasingly depends on environments in which agents can repeatedly act, observe, and adapt.Physical laboratories provide essential real-material evidence but are costly to repeat and difficult to use for tightly matched interventions, whereas most digital environments keep the underlying experimental world largely fixed. We introduce ChemWorld, a programmable chemical environment in which reusable process and observation components are compiled into executable worlds. ChemWorld separates the public experimental contract available to an agent from evaluator-owned chemical and material laws. Researchers can therefore vary world composition and operating conditions, or change a single hidden law while holding the public task and interaction conditions fixed. Transactional execution records operations, failures, resource changes, and state transitions, allowing complete environment-action trajectories to be replayed exactly and audited. Full-census qualification covered the reference registry, 52 generated compositions, and module, interface, compilation, and invalid-action tests. Eight deterministic experimental cases demonstrated shared lifecycle semantics, failure recovery, and exact replay, while six parent-child world-fork pairs isolated the effects of single private-law interventions under matched public conditions. An independent agent also completed a full lifecycle in a non-reference world through the same public interface. Within the declared component and model domain, ChemWorld provides a controlled and replayable substrate for studying experimentation across systematically varied chemical worlds, complementary to physical-laboratory evidence and calibration.

cs.AI↗

arXiv2026

AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use

Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-forward models cannot verify physical validity. We present AutoMat, a failure-aware agentic controller that performs inference-time hypothesis search with closed-loop verification to convert Scanning Transmission Electron Microscopy (STEM) images into simulation-ready crystal structures and downstream properties. AutoMat composes perception and physics modules---pattern-adaptive denoising, physics-guided template retrieval as a state-dependent auxiliary branch, symmetry-constrained atomic reconstruction, and MLIP-based relaxation/validation---and triggers rollback-and-retry when verification fails. For systematic evaluation, we introduce STEM2Mat-Bench, a benchmark dataset containing 450+ annotated samples. Performance is assessed using lattice root-mean-square deviation (RMSD), formation energy mean absolute error (MAE), and structure matching accuracy. Results demonstrate that AutoMat outperforms existing approaches including SOTA models, specialized domain tools, and closed-source multimodal large models. This work establishes a direct pathway from microscopic characterization to atomic-scale modeling, addressing a fundamental challenge in materials science.

cs.CV↗

arXiv2026

Subject-level Inference for Realistic Text Anonymization Evaluation

Current text anonymization evaluation relies on span-based metrics that fail to capture what an adversary could actually infer, and assumes a single data subject, ignoring multi-subject scenarios. To address these limitations, we present SPIA (Subject-level PII Inference Assessment), the first benchmark that shifts the unit of evaluation from text spans to individuals, comprising 675 documents across legal and online domains with novel subject-level protection metrics. Extensive experiments show that even when over 90% of PII spans are masked, subject-level inference protection drops as low as 33%, leaving the majority of personal information recoverable through contextual inference. Furthermore, target-subject-focused anonymization leaves non-target subjects substantially more exposed than the target subject. We show that subject-level inference-based evaluation is essential for ensuring safe text anonymization in real-world settings.

cs.CL↗

arXiv2026

Autonomous computational catalysis through an agentic research system

Autonomous agents are beginning to transform scientific research from tool-assisted workflows toward self-sustaining discovery processes. Computational catalysis provides a representative challenge, as catalyst discovery requires high-level questions to be translated into coordinated model construction, atomistic simulation, mechanistic analysis, and iterative design across multiple scales. Here we introduce CatMaster, a catalysis-native agentic research system that recasts computational catalysis as a low-barrier virtual ecosystem for autonomous research. CatMaster maintains an evolving research state and extends capabilities through self-feedback across model construction, calculation, critique and catalyst-design decisions within one extensible environment. Across progressively challenging tasks, CatMaster converts natural-language requests into concrete computational studies, from essential atomistic modelling and standard calculations to mechanism exploration and closed-loop catalyst design. It showed robust execution in representative computational-catalysis scenarios and near-leading performance across selected MatBench tasks, with phonons scenario demonstrating its modelling self-evolution capability. In the independent CO2-to-CO catalyst design case, CatMaster used iterative self-critique and evidence refinement to identify competitive B-CoN4 and NiN3B/N-NiN3B motifs. These results establish a virtual-ecosystem paradigm in which AI agents move beyond simulation execution toward end-to-end computational research, providing a foundation for autonomous discovery in catalysis and materials science.

cond-mat.mtrl-sci↗

arXiv2026

DriftingMol: Decoder-Coupled Drift for One-Pass Property-Conditional Molecular Generation

Property-conditional molecular generation should produce valid, diverse molecules while responding to continuous target values at low sampling cost. We introduce DriftingMol, a two-stage framework that adapts drifting models to a SELFIES latent molecular space. A frozen SELFIES beta-VAE provides the latent space, and the hidden representation of its decoder serves as the drift feature map. In decoder-coupled drift, decoder weights remain fixed, but drift gradients are backpropagated through the decoder feature map to a DiT generator, inducing a pullback metric aligned with molecular decoding. On ZINC250K, the default setting achieves QED Spearman correlation 0.493 with 94.7% uniqueness, while the strongest decoder-coupled condition reaches 0.510. Under protocol-matched four-property conditioning, decoder-coupled drift reaches mean Spearman correlation up to 0.598. Across 15 controlled variants, models that preserve the gradient path through decoder features achieve higher correlations than the tested latent-space, random-feature, and external-feature drift variants, while detached or stop-gradient decoder controls yield near-zero QED correlation and very low uniqueness. These results indicate that decoder-coupled drift is a useful low-cost mechanism for property-biased molecular generation, requiring one generator evaluation and one frozen decoder pass.

cs.LG↗

arXiv2026

MSADM: Large Language Model (LLM) Assisted End-to-End Network Health Management Based on Multi-Scale Semanticization

Network device and system health management is the foundation of modern network operations and maintenance. Traditional health management methods, relying on expert identification or simple rule-based algorithms, struggle to cope with the heterogeneous networks (HNs) environment. Moreover, current state-of-the-art distributed fault diagnosis methods, which utilize specific machine learning techniques, lack multi-scale adaptivity for heterogeneous device information, resulting in unsatisfactory diagnostic accuracy for HNs. In this paper, we develop an LLM-assisted end-to-end intelligent network health management framework. The framework first proposes a multi-scale data scaling method based on unsupervised learning to address the multi-scale data problem in HNs. Secondly, we combine the semantic rule tree with the attention mechanism to propose a Multi-Scale Semanticized Anomaly Detection Model (MSADM) that generates network semantic information while detecting anomalies. Finally, we embed a chain-of-thought-based large-scale language model downstream to adaptively analyze the fault diagnosis results and create an analysis report containing detailed fault information and optimization strategies. We compare our scheme with other fault diagnosis models and demonstrate that it performs well on several metrics of network fault diagnosis.

cs.NI↗

arXiv2026

CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery

Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion efficiencies (PCEs). Existing design strategies typically focus on either the donor or the acceptor alone, rather than using a unified approach capable of modeling both components. In this work, we introduce a dual machine learning framework for OPV discovery that combines predictive modeling with generative molecular design. We present the Organic Photovoltaic Donor Acceptor Dataset (OPV2D), the largest curated dataset of its kind, containing 2000 experimentally characterized donor acceptor pairs. Using this dataset, we develop the Organic Photovoltaic Classifier (OPVC) to predict whether a material exhibits OPV behavior, and a hierarchical graph neural network that incorporates multi task learning and donor acceptor interaction modeling. This framework includes the Molecular Orbital Energy Estimator (MOE2) for predicting HOMO and LUMO energy levels, and the Photovoltaic Performance Predictor (P3) for estimating PCE. In addition, we introduce the Material Generative Pretrained Transformer (MatGPT) to produce synthetically accessible organic semiconductors, guided by a reinforcement learning strategy with three objective policy optimization. By linking molecular representation learning with performance prediction, our framework advances data driven discovery of high performance OPV materials.

cond-mat.mtrl-sci↗

arXiv2026

MoMa: A Modular Deep Learning Framework for Material Property Prediction

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of material tasks. To overcome these challenges, we introduce MoMa, a Modular framework for Materials that first trains specialized modules across a wide range of tasks and then adaptively composes synergistic modules tailored to each downstream scenario. Evaluation across 17 datasets demonstrates the superiority of MoMa, with a substantial 14% average improvement over the strongest baseline. Few-shot and continual learning experiments further highlight MoMa's potential for real-world applications. Pioneering a new paradigm of modular material learning, MoMa will be open-sourced to foster broader community collaboration.

cs.LG↗

arXiv2026

AdsorbFlow: energy-conditioned flow matching enables fast and realistic adsorbate placement

Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of density functional theory (DFT) but in proposing initial placements that relax into the correct energy basins. Conditional denoising diffusion has improved success rates, yet requires $\sim$100 iterative steps per sample. Here we introduce AdsorbFlow, a deterministic generative model that learns an energy-conditioned vector field on the rigid-body configuration space of adsorbate translation and rotation via conditional flow matching. Energy information enters through classifier-free guidance conditioning -- not energy-gradient guidance -- and sampling reduces to integrating an ODE in as few as 5 steps. On OC20-Dense with full DFT single-point verification, AdsorbFlow with an EquiformerV2 backbone achieves 61.4% SR@10 and 34.1% SR@1 -- surpassing AdsorbDiff (31.8% SR@1, 41.0% SR@10) at every evaluation level and AdsorbML (47.7% SR@10) -- while using 20 times fewer generative steps and achieving the lowest anomaly rate among generative methods (6.8%). On 50 out-of-distribution systems, AdsorbFlow retains 58.0% SR@10 with a MLFF-to-DFT gap of only 4~percentage points. These results establish that deterministic transport is both faster and more accurate than stochastic denoising for adsorbate placement.

cs.LG↗

arXiv2025

AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a forward-looking view of AI-enabled science across biology, chemistry, climate science, mathematics, materials science, physics, self-driving laboratories and unconventional computing. Several shared themes emerge: the need for diverse and trustworthy data, transferable electronic-structure and interatomic models, AI systems integrated into end-to-end scientific workflows that connect simulations to experiments and generative systems grounded in synthesisability rather than purely idealised phases. Across domains, we highlight how large foundation models, active learning and self-driving laboratories can close loops between prediction and validation while maintaining reproducibility and physical interpretability. Taken together, these perspectives outline where AI-enabled science stands today, identify bottlenecks in data, methods and infrastructure, and chart concrete directions for building AI systems that are not only more powerful but also more transparent and capable of accelerating discovery in complex real-world environments.

physics.soc-ph↗

arXiv2025

Toward Reliable VLM: A Fine-Grained Benchmark and Framework for Exposure, Bias, and Inference in Korean Street Views

Recent advances in vision-language models (VLMs) have enabled accurate image-based geolocation, raising serious concerns about location privacy risks in everyday social media posts. However, current benchmarks remain coarse-grained, linguistically biased, and lack multimodal and privacy-aware evaluations. To address these gaps, we present KoreaGEO Bench, the first fine-grained, multimodal geolocation benchmark for Korean street views. Our dataset comprises 1,080 high-resolution images sampled across four urban clusters and nine place types, enriched with multi-contextual annotations and two styles of Korean captions simulating real-world privacy exposure. We introduce a three-path evaluation protocol to assess ten mainstream VLMs under varying input modalities and analyze their accuracy, spatial bias, and reasoning behavior. Results reveal modality-driven shifts in localization precision and highlight structural prediction biases toward core cities.

cs.CV↗

arXiv2025

Bias as a Virtue: Rethinking Generalization under Distribution Shifts

Machine learning models often degrade when deployed on data distributions different from their training data. Challenging conventional validation paradigms, we demonstrate that higher in-distribution (ID) bias can lead to better out-of-distribution (OOD) generalization. Our Adaptive Distribution Bridge (ADB) framework implements this insight by introducing controlled statistical diversity during training, enabling models to develop bias profiles that effectively generalize across distributions. Empirically, we observe a robust negative correlation where higher ID bias corresponds to lower OOD error--a finding that contradicts standard practices focused on minimizing validation error. Evaluation on multiple datasets shows our approach significantly improves OOD generalization. ADB achieves robust mean error reductions of up to 26.8% compared to traditional cross-validation, and consistently identifies high-performing training strategies, evidenced by percentile ranks often exceeding 74.4%. Our work provides both a practical method for improving generalization and a theoretical framework for reconsidering the role of bias in robust machine learning.

cs.LG↗

arXiv2025

Interface phonon modes governing the ideal limit of thermal transport across diamond/cubic boron nitride interfaces

Understanding the ideal limit of interfacial thermal conductance (ITC) across semiconductor heterointerfaces is crucial for optimizing heat dissipation in practical applications. By employing a highly accurate and efficient machine-learned potential trained herein, we perform extensive non-equilibrium molecular dynamics simulations to investigate the ITC of diamond/cubic boron nitride ($c$BN) interfaces. The ideal diamond/$c$BN interface exhibits an unprecedented ITC of 11.0 $\pm$ 0.1 GW m$^{-2}$ K$^{-1}$, setting a new upper bound for heterostructure interfaces. This exceptional conductance originates from extended phonon modes due to acoustic matching and localized C-atom modes that propagate through B-C bonds. However, atomic diffusion across the ideal interface creates mixing layers that disrupt these characteristic phonon modes, substantially suppressing the thermal transport from its ideal limit. Our findings reveal how interface phonon modes govern thermal transport across diamond/$c$BN interfaces, providing insights for thermal management in semiconductor devices.

cond-mat.mtrl-sci↗