arXiv subjects

Ming Du

Publications and source records attributed to Ming Du.

At least 19 recordsLinked to original sources

arXiv2026

Artifact-centered Claim-aware Observability for Autonomous Scientific Agents

Autonomous scientific agents now increasingly propose ideas, write code, run experiments, analyze results, and even draft papers. Observe and audit those agents are necessary but logging every model call is not enough, scientists also need to inspect the artifacts and claims that the systems produced and their relations. This is driven by the fact that failures in scientific agent systems are often distributed across several objects. A manuscript claim may cite the wrong evidence, a search process may select a degenerate candidate, a laboratory novelty claim may depend on an unstated rule, or a multi-agent plan may change without a visible trigger. Existing tracing, experiment tracking, and archival provenance tools are valuable, but their native objects do not make these scientific audit relations first-class. We argue that autonomous scientific systems should emit portable, claim-aware artifact lineage as a minimum audit layer. We propose a compact observability profile organized around individuals, operators, fitness records, lineage, archives, runs, streams, and steering commands. In this profile, scientific claims are ordinary individuals with explicit evidence bindings and verification records. The profile is intended as a semantic layer that complements current telemetry and provenance standards. Execution details can remain in OpenTelemetry. Final packages can export to PROV-O or RO-Crate standards.

cs.CL↗

arXiv2026

Materials Behavior as Mechanism Ensembles: A Probabilistic Framework for Emergent Behaviors

Materials behavior is often treated as a deterministic mapping from structure to properties, yet many important phenomena emerge from the conditional activation of multiple mechanisms across scales. This is especially evident in fatigue of metals, where crack growth is typically modeled as monotonic and irreversible process, despite evidence that local microstructure, loading history, and competing unit processes can shift the balance among propagation, arrest, and self-healing. Here we present a probabilistic framework that describes materials behavior as an ensemble of constituent mechanisms whose activation, interaction, and evolution determine emergent outcomes. The framework connects mechanism activation, state evolution, and macroscopic observables in a probabilistic way. In the case of fatigue crack propagation, it reframes damage tolerance as an inference problem over mechanism competition and provides a basis for integrating multiscale simulation, multimodal characterization, and machine learning. The same logic extends to other physical and chemical systems suggesting a portable framework for any system in which emergent behavior reflects mechanism competition under changing conditions. The broader ambition of this perspective review is a shift from correlating structure and performance after the fact to identifying, in advance, the conditions that make desired emergent behavior probable.

cond-mat.mtrl-sci↗

arXiv2026

TGFormer: Towards Temporal Graph Transformer with Auto-Correlation Mechanism

The growing interest in Temporal Graph Neural Networks (TGNNs) stems from their ability to model complex dynamics and deliver superior performance. However, TGNNs encounter fundamental challenges in capturing long-term dependencies and identifying periodic patterns. To address these limitations, we propose TGFormer, a novel Transformer architecture specifically designed for temporal graphs. Our model redefines temporal graph learning by establishing a trajectory framework that aligns with time series analysis principles. This approach allows TGFormer to derive node representations through systematic analysis of historical interactions, enabling granular examination of node relationships across sequential timestamps. Building upon stochastic process theory, we develop an auto-correlation mechanism that systematically uncovers periodic dependencies in node interactions. This innovation empowers TGFormer to perform dependency discovery and representation aggregation at sub-interaction levels, demonstrating superior efficiency and accuracy compared to conventional attention mechanisms. Experimental validation across six public benchmarks confirms the effectiveness of our approach, with TGFormer at most achieving 9.35\% precision improvement compared to state-of-the-art approaches.

cs.LG↗

arXiv2026

CVEvolve: Autonomous Algorithm Discovery for Unstructured Scientific Data Processing

Scientific data processing often requires task-specific algorithms or AI models, creating a barrier for domain scientists who need to analyze their data but may not have extensive computing or image-processing expertise. This barrier is especially pronounced when data are noisy, have a high dynamic range, are sparsely labeled, or are only loosely specified. We introduce CVEvolve, an autonomous agentic harness with a zero-code interface for scientific data-processing algorithm discovery. CVEvolve combines a multi-round search strategy with tools for code execution, evaluation implementation, history management, holdout testing, and optional inspection of scientific data and visual outputs. The search alternates between discovery and improvement actions, and uses lineage-aware stochastic candidate sampling to balance exploration and exploitation. We demonstrate CVEvolve on X-ray fluorescence microscopy image registration, Bragg peak detection, high-energy diffraction microscopy image segmentation, and hybrid analytical-learning-based affine registration. Across these tasks, CVEvolve discovers algorithms that improve over baseline methods, while holdout test tracking helps identify candidates that generalize better than later over-optimized alternatives. These results show that zero-code, autonomous LLM-powered algorithm development can help domain scientists turn unstructured scientific image data into practical algorithms and downstream scientific discoveries.

cs.AI↗

arXiv2026

AlphaDiffract: Automated Crystallographic Analysis of Powder X-ray Diffraction Data

Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full structure solution is the accurate determination of the crystal lattice, including lattice parameters and crystallographic symmetries. Traditional methods for this are iterative and typically require expert input, and while existing deep learning approaches have shown promise, a robust, single-shot method for comprehensive lattice determination from experimental data remains a key goal. Here, we introduce AlphaDiffract, a deep learning framework that achieves state-of-the-art performance in predicting the crystal system, space group, and lattice parameters directly from PXRD patterns. AlphaDiffract utilizes a 1D adaptation of the ConvNeXt architecture, a modern convolutional neural network that integrates key design principles from transformers, coupled with dedicated prediction heads for each crystallographic property. The model is trained on the largest-to-date physics-based dataset of over 31 million simulated diffraction patterns, generated by augmenting 312,267 curated structures from the ICSD and Materials Project databases. Crucially, it demonstrates strong generalization to experimental data, achieving 81.7% crystal system accuracy and 66.2% space group accuracy on the RRUFF dataset while additionally predicting all six lattice parameters. By providing a unified model for rapid and accurate lattice determination from PXRD data, AlphaDiffract represents a significant step forward in leveraging deep learning for high-throughput materials discovery.

cond-mat.mtrl-sci↗

arXiv2026

Autonomous Algorithm Discovery for Ptychography via Evolutionary LLM Reasoning

Ptychography is a computational imaging technique widely used for high-resolution materials characterization, but high-quality reconstructions often require the use of regularization functions that largely remain manually designed. We introduce Ptychi-Evolve, an autonomous framework that uses large language models (LLMs) to discover and evolve novel regularization algorithms. The framework combines LLM-driven code generation with evolutionary mechanisms, including semantically-guided crossover and mutation. Experiments on three challenging datasets (X-ray integrated circuits, low-dose electron microscopy of apoferritin, and multislice imaging with crosstalk artifacts) demonstrate that discovered regularizers outperform conventional reconstructions, achieving up to +0.26 SSIM and +8.3~dB PSNR improvements. Besides, Ptychi-Evolve records algorithm lineage and evolution metadata, enabling interpretable and reproducible analysis of discovered regularizers.

cs.CE↗

arXiv2026

EAA: Automating materials characterization with vision language model agents

We present Experiment Automation Agents (EAA), a vision-language-model-driven agentic system designed to automate complex experimental microscopy workflows. EAA integrates multimodal reasoning, tool-augmented action, and optional long-term memory to support both autonomous procedures and interactive user-guided measurements. Built on a flexible task-manager architecture, the system enables workflows ranging from fully agent-driven automation to logic-defined routines that embed localized LLM queries. EAA further provides a modern tool ecosystem with two-way compatibility for Model Context Protocol (MCP), allowing instrument-control tools to be consumed or served across applications. We demonstrate EAA at an imaging beamline at the Advanced Photon Source, including automated zone plate focusing, natural language-described feature search, and interactive data acquisition. These results illustrate how vision-capable agents can enhance beamline efficiency, reduce operational burden, and lower the expertise barrier for users.

cs.AI↗

arXiv2025

Pty-Chi: A PyTorch-based modern ptychographic data analysis package

Ptychography has become an indispensable tool for high-resolution, non-destructive imaging using coherent light sources. The processing of ptychographic data critically depends on robust, efficient, and flexible computational reconstruction software. We introduce Pty-Chi, an open-source ptychographic reconstruction package built on PyTorch that unifies state-of-the-art analytical algorithms with automatic differentiation methods. Pty-Chi provides a comprehensive suite of reconstruction algorithms while supporting advanced experimental parameter corrections such as orthogonal probe relaxation and multislice modeling. Leveraging PyTorch as the computational backend ensures vendor-agnostic GPU acceleration, multi-device parallelization, and seamless access to modern optimizers. An object-oriented, modular design makes Pty-Chi highly extendable, enabling researchers to prototype new imaging models, integrate machine learning approaches, or build entirely new workflows on top of its core components. We demonstrate Pty-Chi's capabilities through challenging case studies that involve limited coherence, low overlap, and unstable illumination during scanning, which highlight its accuracy, versatility, and extensibility. With community-driven development and open contribution, Pty-Chi offers a modern, maintainable platform for advancing computational ptychography and for enabling innovative imaging algorithms at synchrotron facilities and beyond.

physics.optics↗

arXiv2025

VariSAC: V2X Assured Connectivity in RIS-Aided ISAC via GNN-Augmented Reinforcement Learning

The integration of Reconfigurable Intelligent Surfaces (RIS) and Integrated Sensing and Communication (ISAC) in vehicular networks enables dynamic spatial resource management and real-time adaptation to environmental changes. However, the coexistence of distinct vehicle-to-infrastructure (V2I) and vehicle-to-vehicle (V2V) connectivity requirements, together with highly dynamic and heterogeneous network topologies, presents significant challenges for unified reliability modeling and resource optimization. To address these issues, we propose VariSAC, a graph neural network (GNN)-augmented deep reinforcement learning framework for assured, time-continuous connectivity in RIS-assisted, ISAC-enabled vehicle-to-everything (V2X) systems. Specifically, we introduce the Continuous Connectivity Ratio (CCR), a unified metric that characterizes the sustained temporal reliability of V2I connections and the probabilistic delivery guarantees of V2V links, thus unifying their continuous reliability semantics. Next, we employ a GNN with residual adapters to encode complex, high-dimensional system states, capturing spatial dependencies among vehicles, base stations (BS), and RIS nodes. These representations are then processed by a Soft Actor-Critic (SAC) agent, which jointly optimizes channel allocation, power control, and RIS configurations to maximize CCR-driven long-term rewards. Extensive experiments on real-world urban datasets demonstrate that VariSAC consistently outperforms existing baselines in terms of continuous V2I ISAC connectivity and V2V delivery reliability, enabling persistent connectivity in highly dynamic vehicular environments.

cs.NI↗

arXiv2025

Optimizing Paths for Adaptive Fly-Scan Microscopy: An Extended Version

In x-ray microscopy, traditional raster-scanning techniques are used to acquire a microscopic image in a series of step-scans. Alternatively, scanning the x-ray probe along a continuous path, called a fly-scan, reduces scan time and increases scan efficiency. However, not all regions of an image are equally important. Currently used fly-scan methods do not adapt to the characteristics of the sample during the scan, often wasting time in uniform, uninteresting regions. One approach to avoid unnecessary scanning in uniform regions for raster step-scans is to use deep learning techniques to select a shorter optimal scan path instead of a traditional raster scan path, followed by reconstructing the entire image from the partially scanned data. However, this approach heavily depends on the quality of the initial sampling, requires a large dataset for training, and incurs high computational costs. We propose leveraging the fly-scan method along an optimal scanning path, focusing on regions of interest (ROIs) and using image completion techniques to reconstruct details in non-scanned areas. This approach further shortens the scanning process and potentially decreases x-ray exposure dose while maintaining high-quality and detailed information in critical regions. To achieve this, we introduce a multi-iteration fly-scan framework that adapts to the scanned image. Specifically, in each iteration, we define two key functions: (1) a score function to generate initial anchor points and identify potential ROIs, and (2) an objective function to optimize the anchor points for convergence to an optimal set. Using these anchor points, we compute the shortest scanning path between optimized anchor points, perform the fly-scan, and subsequently apply image completion based on the acquired information in preparation for the next scan iteration.

eess.IV↗

arXiv2025

Fidelity-preserving enhancement of ptychography with foundational text-to-image models

Ptychographic phase retrieval enables high-resolution imaging of complex samples but often suffers from artifacts such as grid pathology and multislice crosstalk, which degrade reconstructed images. We propose a plug-and-play (PnP) framework that integrates physics model-based phase retrieval with text-guided image editing using foundational diffusion models. By employing the alternating direction method of multipliers (ADMM), our approach ensures consensus between data fidelity and artifact removal subproblems, maintaining physics consistency while enhancing image quality. Artifact removal is achieved using a text-guided diffusion image editing method (LEDITS++) with a pre-trained foundational diffusion model, allowing users to specify artifacts for removal in natural language. Demonstrations on simulated and experimental datasets show significant improvements in artifact suppression and structural fidelity, validated by metrics such as peak signal-to-noise ratio (PSNR) and diffraction pattern consistency. This work highlights the combination of text-guided generative models and model-based phase retrieval algorithms as a transferable and fidelity-preserving method for high-quality diffraction imaging.

cs.GR↗

arXiv2025

DONUT: Physics-aware Machine Learning for Real-time X-ray Nanodiffraction Analysis

Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a significant bottleneck, often hindered by artifacts and computational demands. In scanning X-ray nanodiffraction microscopy, which is widely used to spatially resolve structural heterogeneities, this challenge is compounded by the convolution of the divergent beam with the sample's local structure. To address this, we introduce DONUT (Diffraction with Optics for Nanobeam by Unsupervised Training), a physics-aware neural network designed for the rapid and automated analysis of nanobeam diffraction data. By incorporating a differentiable geometric diffraction model directly into its architecture, DONUT learns to predict crystal lattice strain and orientation in real-time. Crucially, this is achieved without reliance on labeled datasets or pre-training, overcoming a fundamental limitation for supervised machine learning in X-ray science. We demonstrate experimentally that DONUT accurately extracts all features within the data over 200 times more efficiently than conventional fitting methods.

cs.LG↗

arXiv2025

Demonstration of an AI-driven workflow for dynamic x-ray spectroscopy

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be time-consuming. While adaptive sampling methods exist for efficiently collecting spectroscopic data, they often lack domain-specific knowledge about XANES spectra structure. Here we demonstrate a knowledge-injected Bayesian optimization approach for adaptive XANES data collection that incorporates understanding of spectral features like absorption edges and pre-edge peaks. We show this method accurately reconstructs the absorption edge of XANES spectra using only 15-20% of the measurement points typically needed for conventional sampling, while maintaining the ability to determine the x-ray energy of the sharp peak after absorption edge with errors less than 0.03 eV, the absorption edge with errors less than 0.1 eV; and overall root-mean-square errors less than 0.005 compared to compared to traditionally sampled spectra. Our experiments on battery materials and catalysts demonstrate the method's effectiveness for both static and dynamic XANES measurements, improving data collection efficiency and enabling better time resolution for tracking chemical changes. This approach advances the degree of automation in XANES experiments reducing the common errors of under- or over-sampling points in near the absorption edge and enabling dynamic experiments that require high temporal resolution or limited measurement time.

physics.app-ph↗

arXiv2024

Predicting ptychography probe positions using single-shot phase retrieval neural network

Ptychography is a powerful imaging technique that is used in a variety of fields, including materials science, biology, and nanotechnology. However, the accuracy of the reconstructed ptychography image is highly dependent on the accuracy of the recorded probe positions which often contain errors. These errors are typically corrected jointly with phase retrieval through numerical optimization approaches. When the error accumulates along the scan path or when the error magnitude is large, these approaches may not converge with satisfactory result. We propose a fundamentally new approach for ptychography probe position prediction for data with large position errors, where a neural network is used to make single-shot phase retrieval on individual diffraction patterns, yielding the object image at each scan point. The pairwise offsets among these images are then found using a robust image registration method, and the results are combined to yield the complete scan path by constructing and solving a linear equation. We show that our method can achieve good position prediction accuracy for data with large and accumulating errors on the order of $10^2$ pixels, a magnitude that often makes optimization-based algorithms fail to converge. For ptychography instruments without sophisticated position control equipment such as interferometers, our method is of significant practical potential.

physics.app-ph↗

arXiv2024

Efficient k-step Weighted Reachability Query Processing Algorithms

Given a data graph G, a source vertex u and a target vertex v of a reachability query, the reachability query is used to answer whether there exists a path from u to v in G. Reachability query processing is one of the fundamental operations in graph data management, which is widely used in biological networks, communication networks, and social networks to assist data analysis. The data graphs in practical applications usually contain information such as quantization weights associated with the structural relationships, in addition to the structural relationships between vertices. Thus, in addition to the traditional reachability relationships, users may want to further understand whether such reachability relationships satisfy specific constraints. In this paper, we study the problem of efficiently processing k -step reachability queries with weighted constraints in weighted graphs. The k -step weighted reachability query questions are used to answer the question of whether there exists a path from a source vertex u to a goal vertex v in a given weighted graph. If it exists, the path needs to satisfy 1) all edges in the path satisfy the given weight constraints, and 2) the length of the path does not exceed the given distance threshold k. To address the problem, firstly, WKRI index supporting k -step weighted reachability query processing and index construction methods based on efficient pruning strategies are proposed. Secondly, the idea of constructing index based on part of the vertexs is proposed to reduce the size of the index. We design and implement two optimized indexes GWKRI and LWKRI based on the vertex coverage set. Finally, experiments are conducted on several real datasets. The experimental results verify the efficiency of the method proposed in this paper in answering k -step weighted reachability queries.

cs.DB↗

arXiv2023

Fast Locality Sensitive Hashing with Theoretical Guarantee

Locality-sensitive hashing (LSH) is an effective randomized technique widely used in many machine learning tasks. The cost of hashing is proportional to data dimensions, and thus often the performance bottleneck when dimensionality is high and the number of hash functions involved is large. Surprisingly, however, little work has been done to improve the efficiency of LSH computation. In this paper, we design a simple yet efficient LSH scheme, named FastLSH, under l2 norm. By combining random sampling and random projection, FastLSH reduces the time complexity from O(n) to O(m) (m<n), where n is the data dimensionality and m is the number of sampled dimensions. Moreover, FastLSH has provable LSH property, which distinguishes it from the non-LSH fast sketches. We conduct comprehensive experiments over a collection of real and synthetic datasets for the nearest neighbor search task. Experimental results demonstrate that FastLSH is on par with the state-of-the-arts in terms of answer quality, space occupation and query efficiency, while enjoying up to 80x speedup in hash function evaluation. We believe that FastLSH is a promising alternative to the classic LSH scheme.

cs.LG↗

arXiv2022

A Wavelet Transform and self-supervised learning-based framework for bearing fault diagnosis with limited labeled data

Traditional supervised bearing fault diagnosis methods rely on massive labelled data, yet annotations may be very time-consuming or infeasible. The fault diagnosis approach that utilizes limited labelled data is becoming increasingly popular. In this paper, a Wavelet Transform (WT) and self-supervised learning-based bearing fault diagnosis framework is proposed to address the lack of supervised samples issue. Adopting the WT and cubic spline interpolation technique, original measured vibration signals are converted to the time-frequency maps (TFMs) with a fixed scale as inputs. The Vision Transformer (ViT) is employed as the encoder for feature extraction, and the self-distillation with no labels (DINO) algorithm is introduced in the proposed framework for self-supervised learning with limited labelled data and sufficient unlabeled data. Two rolling bearing fault datasets are used for validations. In the case of both datasets only containing 1% labelled samples, utilizing the feature vectors extracted by the trained encoder without fine-tuning, over 90\% average diagnosis accuracy can be obtained based on the simple K-Nearest Neighbor (KNN) classifier. Furthermore, the superiority of the proposed method is demonstrated in comparison with other self-supervised fault diagnosis methods.

cs.CE↗

arXiv2022

Efficient Reachability Ratio Computation for 2-hop Labeling Scheme

As one of the fundamental graph operations, reachability queries processing has been extensively studied during the past decades. Many approaches followed the line of designing 2-hop labels to make acceleration. Considering that the index size cannot be bounded when using all nodes to construct 2-hop labels, researchers proposed to use a part of important nodes to construct 2-hop labels (partial 2-hop labels) to cover as much reachability information as possible. Then, we may achieve better query performance with limited index size and index construction time. However, partial 2-hop labels do not always perform well on different graphs. In this paper, we focus on the problem of how to efficiently compute reachability ratio, such that to help users determine whether partial 2-hop labels should be used to answer reachability queries for the given graph. Intuitively, reachability ratio denotes the ratio of the number of reachable queries that can be answered by partial 2-hop labels over the total number of reachable queries involved in the given graph. We discuss the difficulties of reachability ratio computation, and propose an incremental-partition algorithm for reachability ratio computation. We show by rich experimental results that our algorithm can efficiently get the result of reachability ratio, and show how the overall query performance is affected by different partial 2-hop labels. Based on the experimental results, we give out our findings on whether partial 2-hop labels should be used to the given graph for reachability queries processing.

cs.DB↗