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An LLM agent for end-to-end computational materials discovery

Chen Yuntong、Huang Ju、LIU Yu 等 9 位作者2026-08-20arXiv

The coordination of multi-scale tasks is an effective strategy for computational materials discovery, yet the repeated application of diverse algorithms and tools renders it challenging. We report MAESTRO, a large language model (LLM) agent system capable of executing the entire screening pipeline for metal-organic fr…

Materials Sciencecs.AI

A molecular perspective on the yield and flow of polymer glasses: The role of enhanced segmental dynamics during active deformation

M. D. Ediger、Kelly Hebert2026-08-20arXiv

The mechanical properties of polymer glasses are often critical in determining the best material for a particular application. Extremely stiff materials (high modulus) may be important for some applications while avoiding catastrophic failure due to fracture (high toughness) may be more important for others. The mecha…

Materials ScienceSoft Condensed Matter

Carrier Capture at Defects from Finite-Temperature Lattice Dynamics

Menglin Huang、Shanshan Wang、Shiyou Chen2026-08-20arXiv

Defect-assisted carrier capture is commonly described within nonradiative multiphonon (NMP) theory using normal modes of the equilibrium defect structure. This description becomes inadequate when finite-temperature lattice fluctuations explore configurations that cannot be represented by a fixed normal-mode basis. Her…

Materials Science

Interplay of nonrelativistic and relativistic spin splittings in altermagnets

Daegeun Jo、Peter M. Oppeneer、Mohsen Yarmohammadi2026-08-20arXiv

Despite their compensated magnetic moments, altermagnets (AMs) exhibit nonrelativistic spin splitting (NRSS) that offers routes to spintronic functionality without relying on relativistic spin-orbit coupling. However, how NRSS influences relativistic phenomena remains largely unexplored. Here we show that NRSS plays a…

Materials ScienceMesoscale and Nanoscale Physics

Revealing the Role of Confined Molecular H$_2$ in the Passivation of Defective Silicon Using First-Principles Simulations

Hania Azzam、Tobias Binninger、Benedikt Fischer 等 5 位作者2026-08-20arXiv

The passivation of silicon dangling bonds by hydrogen is a crucial requirement for silicon-based optoelectronic technology, especially for solar cells. Recent experiments on intense light soaking of silicon heterojunction solar cells unveiled interesting dynamical aspects of hydrogen passivation that are linked to Si-…

Materials Science

Transparent sediments Pilot experiment

Marcos Krull2026-08-20OSF Preprints (OSF Preprints)

Videos and images from a pilot experiment conducted to evaluate the effects of Zn and transparent sediments on Monokalliapseudes schubarti movement behavior.

Diatoms and Algae ResearchIron oxide chemistry and applicationsChemical and Physical Studies

Application of Hydrogels in the Treatment of Breast Cancer

Inka Nissinen2026-08-20Työväentutkimus Vuosikirja

Rintasyöpä on Suomessa naisten yleisin syöpä, johon sairastuu elinaikanaan noin joka kahdeksas nainen. Tauti on biologisesti heterogeeninen, luminaaliset alatyypit A ja B, HER2-positiivinen sekä kolmoisnegatiivinen rintasyöpä. Ne eroavat toisistaan hoitovasteen, uusiutumisriskin ja ennustee suhteen. Nykyhoito perustuu…

Nanoparticle-Based Drug DeliveryGraphene and Nanomaterials ApplicationsHydrogels: synthesis, properties, applications

PEYNİR ÜRÜNLERİNİN RAF ÖMRÜNÜ UZATMAK İÇİN ZEYTİN YAPRAĞI ÖZÜ VE DERİN ÖTEKTİK ÇÖZÜCÜLERLE ZENGİNLEŞTİRİLMİŞ POLİLAKTİK ASİT VE KİTOSAN FİLMLERİNİN KATMAN KATMAN BİRLEŞTİRİLMESİ

Nazrin Ahmadova2026-08-20OpenMETU (Middle East Technical University)

Active food-packaging films were developed by sequentially depositing olive leaf extract (OLE)-containing chitosan layers onto a poly(lactic acid) (PLA) substrate using a doctor-blade applicator. The films were designated PLA/CH0, PLA/CH1, PLA/CH2, and PLA/CH4 according to the number of deposited layers. A deep eutect…

Nanocomposite Films for Food Packagingbiodegradable polymer synthesis and propertiesEdible Oils Quality and Analysis

Ten years of Integrative Carbohydrate Structure Validation with Privateer

Lucy Schofield、Jordan Dialpuri、Haroldas Bagdonas 等 8 位作者2026-08-20Glycobiology

Understanding glycoprotein structures is critical for understanding their biological roles, yet despite the moderate size of the glycans, determining the structure of these atomic models presents unique challenges. Originally designed to help mine the Protein Data Bank for monosaccharides and their context, the Privat…

Glycosylation and Glycoproteins ResearchCarbohydrate Chemistry and SynthesisEnzyme Structure and Function

PEGylated PLGA Nanoformulations For Effective Immunomodulatory Actors In Non–Small Cell Lung Cancer

Mingyao Huang、Jiahui Zhang、Zhanying Hao 等 5 位作者2026-08-20Dove Medical Press (Taylor and Francis Group)

Mingyao Huang,1,* Jiahui Zhang,2,* Zhanying Hao,3 Qian Wang,4 Wei Liu51School of Basic Medicine Science, Key Laboratory of Translational Tumor Medicine in Fujian Province, Putian University, Putian, Fujian, 351100, People’s Republic of China; 2China Medical University, Shenyang, 110000, People’s Republic of China; 3De…

Immunotherapy and Immune ResponsesNanoplatforms for cancer theranosticsNanoparticle-Based Drug Delivery

Mathematical Origin Theory

Jincheng Zhang2026-08-20Zenodo (CERN European Organization for Nuclear Research)

This paper proposes a unifying framework, termed the Mathematical Origin Theory, to explain why certain mathematical structures—particularly groups, spaces, and number systems—emerge repeatedly across diverse domains of mathematics and science. By formulating the Origin Principle, we identify fundamental properties an…

Mathematics Education and Teaching TechniquesHistory and Theory of MathematicsQuasicrystal Structures and Properties

Apparent Three-Quarter Scaling and a Hidden Square-Root Channel at a Singular ModMax–Białynicki–Birula Interface

Matthew Riley2026-08-20Zenodo (CERN European Organization for Nuclear Research)

This preprint investigates an apparent ε^(3/4) scaling law arising near a singular ModMax–Białynicki–Birula constitutive interface and asks whether that exponent represents the true asymptotic dynamics. The analysis shows that the observed three-quarter behaviour is not, by itself, sufficient evidence for a fundamenta…

Chemical and Physical Properties of MaterialsNonlinear Photonic SystemsTheoretical and Computational Physics

Comparative experimental and numerical analysis of polyurethane acoustic foams

Faouzia Tayari、Regina Silva、Tiago Brilhante 等 9 位作者2026-08-20Journal of Cellular Plastics

Polyurethane foams (PUFs) are extensively used in acoustic applications due to their porous structure and high sound energy dissipation, making them ideal for noise control. In this context, this study presents an experimental and numerical analysis of homogeneous and multilayer open-cell PUF systems, evaluating their…

Cellular and Composite StructuresPolymer composites and self-healingAcoustic Wave Phenomena Research

Computational Order Phase Transition

Jincheng Zhang2026-08-20Zenodo (CERN European Organization for Nuclear Research)

This paper investigates the phenomenon of order phase transitions in computational systems, specifically focusing on systems exhibiting self-organization and pattern formation. We explore the concept of the order parameter, represented as [|\Pi_P|/n!] , and its behavior as the system size [n] or the coupling parameter…

Quantum many-body systemsMaterial Dynamics and PropertiesTheoretical and Computational Physics

Mathematical Structure Thermodynamics

Jincheng Zhang2026-08-20Zenodo (CERN European Organization for Nuclear Research)

Thermodynamics has traditionally focused on the macroscopic behavior of physical systems, yet the intricate processes that give rise to complex structures remain largely uncharacterized within this framework. This paper introduces a new conceptual framework, Mathematical Structure Thermodynamics, which extends classic…

Advanced Physical and Chemical Molecular InteractionsProtein Structure and DynamicsMachine Learning in Materials Science

Extreme Bond Ionicity in Mg─Te Chalcogenides for Ultrathin Low Voltage Selector‐Only Memory beyond the Leakage Scaling Limit

Yoori Seo、Dongmin Kim、Yu Bin Park 等 6 位作者2026-08-20Advanced Materials

ABSTRACT Conventional ovonic threshold switching (OTS) chalcogenides face a fundamental scaling limit for selector‐only memory (SOM), because aggressive thickness scaling increases leakage current and hinders reliable low voltage operation. Here, this trade‐off can be overcome by exploiting the unique materials charac…

Phase-change materials and chalcogenides2D Materials and ApplicationsAdvanced Memory and Neural Computing

Physics-Based versus Data-Driven Classification of Single-Photon Quantum Emitters from Sparse Autocorrelation Data

Nhat Minh Nguyen、Md Shakhawath Hossain、Duc Anh Ngo 等 7 位作者2026-08-20arXiv (Cornell University)

Identifying single photon emitters from large, inhomogeneous candidate populations is key to realizing many quantum applications. This requires measuring the emitters second order autocorrelation function, whose statistical reliability is fundamentally limited by acquisition time. Machine learning classifiers can acce…

Quantum Information and CryptographyDiamond and Carbon-based Materials ResearchNonlinear Optical Materials Studies

Mathematical Folding Geometry

Jincheng Zhang2026-08-20Zenodo (CERN European Organization for Nuclear Research)

This paper introduces a new conceptual framework for understanding how complex mathematical structures can be represented and manipulated through folding processes. We formalize the notion of a Folding Map, a bijective transformation that compresses a high‑dimensional algebraic or topological object into a lower dimen…

Topological and Geometric Data AnalysisGeometric and Algebraic TopologyQuasicrystal Structures and Properties

VTQ-MM-and-Ly-Algebra-5-Fold-Framework-

Chloe Tully2026-08-20Zenodo (CERN European Organization for Nuclear Research)

VTQ-MM-and-Ly-Algebra-5-Fold-Framework- The physical qubit overhead for Fault-Tolerant Quantum Computing is hitting a wall. Standard 2D surface codes demand 18,000 physical qubits per logical qubit. Title:** AEGIS-FTQC: 3D XZZX Volumetric Topological Memory and Ly-Algebra 5-Fold Symmetry Framework for Fault-Tolerant Q…

Topological Materials and PhenomenaQuantum Computing Algorithms and ArchitectureQuasicrystal Structures and Properties

Universal Mathematical Resonance

Jincheng Zhang2026-08-20Zenodo (CERN European Organization for Nuclear Research)

A recurrent theme in disparate branches of mathematics is the emergence of identical structural patterns: cyclic phenomena in number theory, reflective symmetries in geometry, and eigenvalue spectra in analysis. This paper proposes that these phenomena are manifestations of a single underlying principle, termed Univer…

History and Theory of MathematicsSpectral Theory in Mathematical PhysicsQuasicrystal Structures and Properties