arXiv subjects

Shirui Wang

Publications and source records attributed to Shirui Wang.

6 recordsLinked to original sources

arXiv2026

Six Open Questions in Machine-Learned Interatomic Potential Foundation Models

Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale and accuracy of simulations. There has been a proliferation of new models and designs, and recently the paradigm of ``foundational'' MLIPs has become prevalent. Broadly speaking, foundation models are trained on large diverse datasets and promise to work well for new systems with minimal updates required. However, in such a new and fast moving field, there are many unanswered questions. In this article, we set out to articulate and explore what we see as the most important among these questions. We start by developing a working definition for foundational MLIPs and use this definition to frame the subsequent open questions. Despite the rapid progress in the field of MLIP models, we believe that these are fundamental questions which will continue to define cutting edge research in MLIPs in the years to come.

cond-mat.mtrl-sci↗

arXiv2026

On the possibility of hybrid chalcogenide perovskite photovoltaics

Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on chalcogenide perovskites has focused primarily on fully inorganic systems such as \ce{BaZrS3}. This contrasts with the halide perovskites, for which hybrid organic-inorganic systems exhibit record performance. In this work, we assess the viability of hybrid chalcogenide perovskite absorbers using first-principles calculations. We screen a wide range of monovalent and divalent organic cations within the A-site to evaluate their electronic, optical, and thermodynamic properties. Our analysis reveals that the majority of candidates are structurally unstable; however, we identify the hydrazinium cation (\ce{N2H6^{2+}}) as a unique candidate that maintains a stable perovskite structure. Specifically, we identify \ce{N2H6ZrSe3} as the most promising candidate, exhibiting a quasi-direct band gap of \SI{1.31}{eV} and a theoretical maximum efficiency of \SI{24.5}{\percent} for a \SI{200}{\nm} thin film. This study represents the first comprehensive computational report on hybrid chalcogenide perovskites, opening new avenues for the development of Earth-abundant photovoltaic materials.

cond-mat.mtrl-sci↗

arXiv2026

Bridging the Knowledge-Action Gap by Evaluating LLMs in Dynamic Dental Clinical Scenarios

The transition of Large Language Models (LLMs) from passive knowledge retrievers to autonomous clinical agents demands a shift in evaluation-from static accuracy to dynamic behavioral reliability. To explore this boundary in dentistry, a domain where high-quality AI advice uniquely empowers patient-participatory decision-making, we present the Standardized Clinical Management & Performance Evaluation (SCMPE) benchmark, which comprehensively assesses performance from knowledge-oriented evaluations (static objective tasks) to workflow-based simulations (multi-turn simulated patient interactions). Our analysis reveals that while models demonstrate high proficiency in static objective tasks, their performance precipitates in dynamic clinical dialogues, identifying that the primary bottleneck lies not in knowledge retention, but in the critical challenges of active information gathering and dynamic state tracking. Mapping "Guideline Adherence" versus "Decision Quality" reveals a prevalent "High Efficacy, Low Safety" risk in general models. Furthermore, we quantify the impact of Retrieval-Augmented Generation (RAG). While RAG mitigates hallucinations in static tasks, its efficacy in dynamic workflows is limited and heterogeneous, sometimes causing degradation. This underscores that external knowledge alone cannot bridge the reasoning gap without domain-adaptive pre-training. This study empirically charts the capability boundaries of dental LLMs, providing a roadmap for bridging the gap between standardized knowledge and safe, autonomous clinical practice.

cs.CL↗

arXiv2025

From product to system network challenges in system of systems lifecycle management

Today, products are no longer isolated artifacts, but nodes in networked systems. This means that traditional, linearly conceived life cycle models are reaching their limits: Interoperability across disciplines, variant and configuration management, traceability, and governance across organizational boundaries are becoming key factors. This collective contribution classifies the state of the art and proposes a practical frame of reference for SoS lifecycle management, model-based systems engineering (MBSE) as the semantic backbone, product lifecycle management (PLM) as the governance and configuration level, CAD-CAE as model-derived domains, and digital thread and digital twin as continuous feedback. Based on current literature and industry experience, mobility, healthcare, and the public sector, we identify four principles: (1) referenced architecture and data models, (2) end-to-end configuration sovereignty instead of tool silos, (3) curated models with clear review gates, and (4) measurable value contributions along time, quality, cost, and sustainability. A three-step roadmap shows the transition from product- to network- centric development: piloting with reference architecture, scaling across variant and supply chain spaces, organizational anchoring (roles, training, compliance). The results are increased change robustness, shorter throughput times, improved reuse, and informed sustainability decisions. This article is aimed at decision-makers and practitioners who want to make complexity manageable and design SoS value streams to be scalable.

cs.AI↗

arXiv2025

A Novel Evaluation Benchmark for Medical LLMs: Illuminating Safety and Effectiveness in Clinical Domains

Large language models (LLMs) hold promise in clinical decision support but face major challenges in safety evaluation and effectiveness validation. We developed the Clinical Safety-Effectiveness Dual-Track Benchmark (CSEDB), a multidimensional framework built on clinical expert consensus, encompassing 30 criteria covering critical areas like critical illness recognition, guideline adherence, and medication safety, with weighted consequence measures. Thirty-two specialist physicians developed and reviewed 2,069 open-ended Q&A items aligned with these criteria, spanning 26 clinical departments to simulate real-world scenarios. Benchmark testing of six LLMs revealed moderate overall performance (average total score 57.2%, safety 54.7%, effectiveness 62.3%), with a significant 13.3% performance drop in high-risk scenarios (p < 0.0001). Domain-specific medical LLMs showed consistent performance advantages over general-purpose models, with relatively higher top scores in safety (0.912) and effectiveness (0.861). The findings of this study not only provide a standardized metric for evaluating the clinical application of medical LLMs, facilitating comparative analyses, risk exposure identification, and improvement directions across different scenarios, but also hold the potential to promote safer and more effective deployment of large language models in healthcare environments.

cs.CL↗

arXiv2023

Few-shot Class-Incremental Semantic Segmentation via Pseudo-Labeling and Knowledge Distillation

We address the problem of learning new classes for semantic segmentation models from few examples, which is challenging because of the following two reasons. Firstly, it is difficult to learn from limited novel data to capture the underlying class distribution. Secondly, it is challenging to retain knowledge for existing classes and to avoid catastrophic forgetting. For learning from limited data, we propose a pseudo-labeling strategy to augment the few-shot training annotations in order to learn novel classes more effectively. Given only one or a few images labeled with the novel classes and a much larger set of unlabeled images, we transfer the knowledge from labeled images to unlabeled images with a coarse-to-fine pseudo-labeling approach in two steps. Specifically, we first match each labeled image to its nearest neighbors in the unlabeled image set at the scene level, in order to obtain images with a similar scene layout. This is followed by obtaining pseudo-labels within this neighborhood by applying classifiers learned on the few-shot annotations. In addition, we use knowledge distillation on both labeled and unlabeled data to retain knowledge on existing classes. We integrate the above steps into a single convolutional neural network with a unified learning objective. Extensive experiments on the Cityscapes and KITTI datasets validate the efficacy of the proposed approach in the self-driving domain. Code is available from https://github.com/ChasonJiang/FSCILSS.

cs.CV↗