arXiv subjects

Weijie Yang

Publications and source records attributed to Weijie Yang.

9 recordsLinked to original sources

arXiv2026

Building a physics-aware AI ecosystem for solid-state hydrogen storage materials

Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although artificial intelligence (AI) has accelerated materials discovery, current approaches remain constrained by fragmented data, limited physical consistency, and weak integration with experimental validation. Here, we propose a unified framework that integrates coherent data infrastructure, physics-grounded modeling, and AI-driven inverse design within a closed-loop discovery paradigm. By embedding physical constraints and experimental feedback, this approach enables adaptive, physically consistent optimization, thereby establishing a pathway toward autonomous, digital-twin-enabled discovery of HSMs.

cond-mat.mtrl-sci↗

arXiv2026

Autoregressive Models Rival Diffusion Models at ANY-ORDER Generation

Diffusion language models enable any-order generation and bidirectional conditioning, offering appealing flexibility for tasks such as infilling, rewriting, and self-correction. However, their formulation-predicting one part of a sequence from another within a single-step dependency-limits modeling depth and often yields lower sample quality and stability than autoregressive (AR) models. To address this, we revisit autoregressive modeling as a foundation and reformulate diffusion-style training into a structured multi-group prediction process. We propose Any-order Any-subset Autoregressive modeling (A3), a generalized framework that extends the standard AR factorization to arbitrary token groups and generation orders. A3 preserves the probabilistic rigor and multi-layer dependency modeling of AR while inheriting diffusion models' flexibility for parallel and bidirectional generation. We implement A3 through a two-stream attention architecture and a progressive adaptation strategy that transitions pretrained AR models toward any-order prediction. Experiments on question answering, commonsense reasoning, and story infilling demonstrate that A3 outperforms diffusion-based models while maintaining flexible decoding. This work offers a unified approach for a flexible, efficient, and novel language modeling paradigm.

cs.CL↗

arXiv2025

PIS: A Generalized Physical Inversion Solver for Arbitrary Sparse Observations via Set Conditioned Flow Matching

The estimation of high-dimensional physical parameters constrained by partial differential equations (PDEs) from limited and indirect measurements is a highly ill-posed problem. Traditional methods face significant accuracy and efficiency bottlenecks, particularly when observations are sparse, irregularly sampled, and constrained by real-world sensor placement. We propose the Physical Inversion Solver (PIS), a unified framework that couples Set-Conditioned Flow Matching with a Cosine-Annealed Sparsity Curriculum (CASC) to enable stable inversion from arbitrary, off-grid sensors even under minimal guidance. By leveraging straight-path transport, PIS achieves instantaneous inference (50 NFEs), offering orders-of-magnitude speedup over iterative baselines. Extensive experiments demonstrate that PIS reduces error by up to 88.7% under extreme sparsity (<1%) across subsurface characterization, wave-based characterization, and structural health monitoring, while providing robust uncertainty quantification for optimal sensor placement.

cs.LG↗

arXiv2025

Diffusion-Inversion-Net (DIN): An End-to-End Direct Probabilistic Framework for Characterizing Hydraulic Conductivities and Quantifying Uncertainty

We propose the Diffusion-Inversion-Net (DIN) framework for inverse modeling of groundwater flow and solute transport processes. DIN utilizes an offline-trained Denoising Diffusion Probabilistic Model (DDPM) as a powerful prior leaner, which flexibly incorporates sparse, multi-source observational data, including hydraulic head, solute concentration, and hard conductivity data, through conditional injection mechanisms. These conditioning inputs subsequently guide the generative inversion process during sampling. Bypassing iterative forward simulations, DIN leverages stochastic sampling and probabilistic modeling mechanisms to directly generate ensembles of posterior parameter fields by repeatedly executing the reverse denoising process. Two representative posterior scenarios, Gaussian and non-Gaussian, are investigated. The results demonstrate that DIN can produce multiple constraint-satisfying realizations under identical observational conditions, accurately estimate hydraulic-conductivity fields, and achieve reliable uncertainty quantification. The framework exhibits strong generalization capability across diverse data distributions, offering a robust and unified alternative to conventional multi-stage inversion methodologies.

physics.geo-ph↗

arXiv2025

Universal Catalyst Design Framework for Electrochemical Hydrogen Peroxide Synthesis Facilitated by Local Atomic Environment Descriptors

Developing a universal and precise design framework is crucial to search high-performance catalysts, but it remains a giant challenge due to the diverse structures and sites across various types of catalysts. To address this challenge, herein, we developed a novel framework by the refined local atomic environment descriptors (i.e., weighted Atomic Center Symmetry Function, wACSF) combined with machine learning (ML), microkinetic modeling, and computational high-throughput screening. This framework is successfully integrated into the Digital Catalysis Database (DigCat), enabling efficient screening for 2e- water oxidation reaction (2e- WOR) catalysts across four material categories (i.e., metal alloys, metal oxides and perovskites, and single-atom catalysts) within a ML model. The proposed wACSF descriptors integrating both geometric and chemical features are proven effective in predicting the adsorption free energies with ML. Excitingly, based on the wACSF descriptors, the ML models accurately predict the adsorption free energies of hydroxyl (ΔGOH*) and oxygen (ΔGO*) for such a wide range of catalysts, achieving R2 values of 0.84 and 0.91, respectively. Through density functional theory calculations and microkinetic modeling, a universal 2e- WOR microkinetic volcano model was derived with excellent agreement with experimental observations reported to date, which was further used to rapidly screen high-performance catalysts with the input of ML-predicted ΔGOH*. Most importantly, this universal framework can significantly improve the efficiency of catalyst design by considering multiple types of materials at the same time, which can dramatically accelerate the screening of high-performance catalysts.

cond-mat.mtrl-sci↗

arXiv2024

Kernel-based Learning for Safe Control of Discrete-Time Unknown Systems under Incomplete Observations

Safe control for dynamical systems is critical, yet the presence of unknown dynamics poses significant challenges. In this paper, we present a learning-based control approach for tracking control of a class of high-order systems, operating under the constraint of partially observable states. The uncertainties inherent within the systems are modeled by kernel ridge regression, leveraging the proposed strategic data acquisition approach with limited state measurements. To achieve accurate trajectory tracking, a state observer that seamlessly integrates with the control law is devised. The analysis of the guaranteed control performance is conducted using Lyapunov theory due to the deterministic prediction error bound of kernel ridge regression, ensuring the adaptability of the approach in safety-critical scenarios. To demonstrate the effectiveness of our proposed approach, numerical simulations are performed, underscoring its contributions to the advancement of control strategies.

eess.SY↗

arXiv2024

Picturing the Gap Between the Performance and US-DOE's Hydrogen Storage Target: A Data-Driven Model for MgH2 Dehydrogenation

Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are essential to understanding and designing high-performance solid-state hydrogen storage materials by filling in the knowledge gap that current experimental techniques cannot measure. However, the ab initio analysis of these processes is computationally expensive and time-consuming. Searching for descriptors to accurately predict the energy barrier is urgently needed, to accelerate the prediction of hydrogen storage material properties and identify the opportunities and challenges in this field. Herein, we develop a data-driven model to describe and predict the dehydrogenation barriers of a typical solid-state hydrogen storage material, magnesium hydride (MgH2), based on the combination of the crystal Hamilton population orbital of Mg-H bond and the distance between atomic hydrogen. By deriving the distance energy ratio, this model elucidates the key chemistry of the reaction kinetics. All the parameters in this model can be directly calculated with significantly less computational cost than conventional transition state search, so that the dehydrogenation performance of hydrogen storage materials can be predicted efficiently. Finally, we found that this model leads to excellent agreement with typical experimental measurements reported to date and provides clear design guidelines on how to propel the performance of MgH2 closer to the target set by the United States Department of Energy (US-DOE).

cond-mat.mtrl-sci↗

arXiv2018

A Scoring Method for Driving Safety Credit Using Trajectory Data

Urban traffic systems worldwide are suffering from severe traffic safety problems. Traffic safety is affected by many complex factors, and heavily related to all drivers' behaviors involved in traffic system. Drivers with aggressive driving behaviors increase the risk of traffic accidents. In order to manage the safety level of traffic system, we propose Driving Safety Credit inspired by credit score in financial security field, and design a scoring method using trajectory data and violation records. First, we extract driving habits, aggressive driving behaviors and traffic violation behaviors from driver's trajectories and traffic violation records. Next, we train a classification model to filtered out irrelevant features. And at last, we score each driver with selected features. We verify our proposed scoring method using 40 days of traffic simulation, and proves the effectiveness of our scoring method.

cs.CY↗

arXiv2018

Visual Path Tracking Control for Park Scene

Autonomous driving application is developing towards specific scenes. Park scene has features such as low speed, fixed routes, short connection, less complex traffic, and hence is suitable for bringing autonomous driving technology into reality. This paper targets park scene, and proposes a visual path tracking lateral control method using only one webcam. First, we calculate error of distance and error of angle from camera images, and then use fuzzy logic to fuzzify them into a combined error degree. The PID control algorithm takes it as input, and outputs steering wheel angle control command. Fuzzification could tolerate the error brought by image transformation and lane detection, making PID control more stably. Our experiments in both virtual and real scene show that our method can accurately and robustly follow the path, even at night. Compared with pure pursuit, our method can make 5 meters turning.

eess.SY↗