jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Daniele Pessina | Wenqing Tian | Oliver L Watson | Jerry Y. Y. Heng | Maria M. Papathanasiou
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-09-23)
Field: Materials Science — Materials Chemistry

Transfer Learning Assessment of Data-driven Crystallisation Processes via Constrained Neural Ordinary Differential Equations Abstract Modelling complex crystallisation processes remains challenging due to limited experimental datasets, high measurement noise, and the need for generalisability across varying operating conditions. Neural Ordinary Differential Equations (NODEs) and transfer learning (TL) offer promising tools to overcome these limitations by providing data-efficient, flexible, and transferable modelling frameworks. This work investigates the use of NODEs to model protein crystallisation dynamics under data-scarce conditions. A NODE trained on a data-rich source system successfully captures solute consumption and particle size dynamics, but when applied to data-sparse target systems, scratch-trained NODEs exhibit limited generalisation and unphysical behaviours. To address this, several TL strategies are evaluated, including layer freezing, parameter deviation penalisation, and system-embedding within the neural architecture. Results show that layer freezing and deviation penalty consistently improve knowledge transfer, while system-embedding offers robustness in noisy or undersampled datasets. In addition, physics-informed NODEs, constrained to enforce monotonic concentration decay and crystal growth, demonstrate greater stability under high noise and sparse measurement regimes, ensuring physically consistent predictions. Overall, the combination of constrained NODEs with appropriate TL strategies provides a robust framework for accurate, transferable modelling of crystallisation systems in low-data regimes. Robustness (evolution) ; Ordinary differential equation ; Artificial neural network ; Noise (video) ; Stability (learning theory) ; Work (physics) ; Node (physics) ; Monotonic function Crystallization and Solubility Studies
Authors: Sewara J. Mohammed | Azad H. Alshatteri | Sivan A. Abubakr
Source: Research Square (preprint, 2025-09-24)
Field: Materials Science — Materials Chemistry

Nitrogen-Doped Carbon Dot-Based Dual-Emission Ratiometric Probe for Smartphone-Assisted Ultrasensitive Detection of Moxifloxacin Detection limit ; Carbon quantum dots ; Fluorescence ; Carbon fibers ; Quantum yield ; Citric acid ; Linear range ; Quantum dot Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Zhenhong Fang
Source: Journal of Computing and Electronic Information Management (article, 2025-12-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review of Recent Advances in Supercapacitors: Materials, Electrolytes, and Device Engineering Supercapacitors (SCs), also known as electrochemical capacitors, have garnered significant attention as vital energy storage devices due to their exceptional power density, rapid charge-discharge capabilities, and unparalleled cycle life. These attributes make them particularly promising for applications ranging from grid energy management and electric vehicles to portable and wearable electronics. This review aims to consolidate the latest research progress in the SC field, tracing the evolution from fundamental materials to advanced device architectures. The primary motivation is to address the central challenge of SCs—their relatively low energy density compared to batteries—by providing a clear overview of current strategies and future pathways. Recent years have witnessed remarkable activity: research on electrode materials has progressed from conventional activated carbons to the precise engineering of nanostructured materials like graphene and MXenes, alongside ongoing efforts to enhance the stability of pseudocapacitive materials such as metal oxides and conductive polymers. Concurrently, innovations in electrolytes, including "water-in-salt" solutions, ionic liquids, and solid-state systems, seek to widen the operational voltage window and improve safety. Device engineering, through asymmetric and hybrid configurations, has further boosted energy density, while flexible designs have unlocked novel application spaces. Despite these advances, critical challenges persist, including the fundamental trade-off between energy density, power density, and cycle life; the difficulties in scaling up the production of high-performance nanomaterials and managing performance degradation in practical, high-loading electrodes; and the unresolved issue of high interfacial resistance in solid-state electrolytes. This analysis concludes that future breakthroughs will hinge on the synergistic design of materials, electrolytes, and device configurations, moving beyond the isolated optimization of individual components. Supercapacitor ; Electrochemical energy storage ; Energy storage ; Wearable technology ; Power management ; Function (biology) ; Efficient energy use Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Anton A. Nechaev | Samat Tussupbayev | Anton Bannykh | Matias Lönnblad | Andrey Belyaev | Petri M. Pihko | Vsevolod A. Peshkov
Source: ChemRxiv (preprint, 2025-08-28)
Field: Chemistry — Organic Chemistry

Discovery of the directing effect of indole for non-aromatic C-H activation in the palladium-catalyzed cross-dehydrogenative coupling with β-ketoesters Connecting two carbon atoms is both a routine and fascinating challenge in modern synthetic chemistry. In this work, we establish a palladium-catalyzed cross-dehydrogenative coupling (CDC) of the α-carbon of β-ketoesters with the C3-benzylic position of indoles as a direct and efficient approach to C(sp3)-C(sp3) bond formation. This study uncovers the unexpected directing effect of indole in the selective activation of aliphatic C-H bonds, significantly broadening the scope of CDC reactions. The developed protocol exhibits high tunability, a broad substrate scope, and excellent yields under mild conditions, highlighting its potential for late-stage functionalization in pharmaceutical and material science applications. Additionally, the transformation integrates well into one-pot and multicomponent processes as well as enables stereoselective functionalization of the steroid core. Kinetic studies and density functional theory (DFT) calculations provide key mechanistic insights into the reaction pathway. Initial π-coordination of indole to palladium directs selective C(sp)–H activation via agostic interaction. The C–C coupling is proposed to proceed with the involvement of Pd(IV) intermediates, highlighting the critical role of the oxidant in the process. Product decomplexation emerges as the likely rate-determining step, consistent with the observed first-order dependence of the reaction rate on catalyst concentration. Indole test ; Chemistry ; Palladium ; Catalysis ; Combinatorial chemistry ; Surface modification ; Agostic interaction ; Substrate (aquarium) ; Chemoselectivity ; Density functional theory ; Reductive elimination ; Computational chemistry ; Stereochemistry ; Organic chemistry ; Physical chemistry ; Metal Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Synthesis and Catalytic Reactions
Authors: T. Naaraayanan | Prakash Bongurala | M. Saroja | Venkatachalam M
Source: International Research Journal of Multidisciplinary Technovation (article, 2025-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Comprehensive Analysis of Structural and Magnetic Properties of Mn2CoFeGe2 Double Half-Heusler Alloy Heusler alloys have unusual properties, making them highly interesting for evaluation. This study focuses on the double half-Heusler Mn2CoFeGe2, analyzing its crystal structure and magnetic properties. The prepared alloy was analysed through X-ray diffraction to study its structural features. The material’s morphology was examined using scanning electron microscopy. Simultaneously, the elemental constituent proportions of Mn2CoFeGe2 were confirmed using energy-dispersive X-ray spectroscopy (EDS) analysis, which verifies that the elements are present in a 2:1:1:2 atomic ratio. Interestingly, the saturation magnetization slightly decreases from 60 emu/g at 5 K to 57 emu/g at 150 K. The measured g-value of the alloy is greater than 2. The Mn2CoFeGe2 alloy behaves like a semiconductor based on UV measurements. Therefore, the use of this alloy in the new technologies seems reasonable. Alloy ; Diffraction ; Magnetization ; Saturation (graph theory) ; Magnetic alloy ; Scanning electron microscope ; Crystal structure ; Spectroscopy Heusler alloys: electronic and magnetic properties ; Shape Memory Alloy Transformations ; Magnetic properties of thin films
Authors: Thanh Ty Nguyen | Tuan Ngo | Bich Diep Vu | Thanh Viet Phan | Kha Quang Quach | Trần Văn Huỳnh | Minh Hieu Nguyen | Duc Anh Phan
Source: Dong Thap University Journal of Science (article, 2025-05-20)
Field: Materials Science — Polymers and Plastics

&lt;span&gt;A novel approach to predicting structural relaxation in poly(ethylene oxide)&lt;/span&gt; Poly(ethylene oxide) (PEO) has emerged as a critical polymer for biomedical and energy applications due to its unique combination of biocompatibility, chain flexibility, and exceptional ion solvation properties. The glass transition temperature (Tg) serves as a fundamental parameter controlling PEO's segmental dynamics, ionic conductivity, and mechanical behavior - all crucial for its functional performance. We employ molecular dynamics (MD) simulations to systematically investigate the Tg value of PEO and provide atomistic insights into its thermal transitions and dynamic properties. Then, the MD-predicted Tg is integrated into the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to determine the temperature dependence of structural relaxation time and diffusion processes. Our theoretical calculations quantitatively agree with previous experimental data. Span (engineering) ; Ethylene oxide ; Ethylene ; Poly ethylene ; Oxide ; Materials science ; Relaxation (psychology) ; Structural engineering ; Chemistry ; Composite material ; Engineering ; Psychology ; Organic chemistry ; Neuroscience ; Polymer ; Metallurgy Conducting polymers and applications ; Polymer Nanocomposites and Properties ; Synthesis and properties of polymers
Authors: Zhiyuan Luo | Yuwan Lu | Ya Wang | Ruizhi Yang | Yixin Liu | Guangyong Xiong | Lingyun Cheng | Hailong Shi | Yaling Yuan | Siqi Li
Source: Research Square (preprint, 2025-12-08)
Field: Materials Science — Materials Chemistry

One Nanozyme, Three Functions: Substrate-Switchable Cu– NH₂–BDC nanozyme for Multiplexed Biosensing in Physiological Environments Biosensor ; Ascorbic acid ; Substrate (aquarium) ; Catalysis ; Peroxidase ; Artificial enzyme Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Ten-Chin Wen | Cheng-Yi You | Ting-Hao Liu | Bryan R. Goldsmith | Yu‐Chuan Lin
Source: ACS Materials Au (article, 2025-12-22)
Field: Chemistry — Inorganic Chemistry

Accelerating Hierarchical ZSM-5 Engineering via Bayesian Optimization-Guided Discovery Bayesian optimization (BO) was used to accelerate the synthesis of hierarchical ZSM-5 with a balanced micro-mesoporous structure. Using mesoporosity and microporosity as dual objectives, a Gaussian process regression surrogate guided three successive BO iterations informed by 15 initial experiments. The optimized sample (HZ-R<sub>0.55</sub>T<sub>50</sub>t<sub>2</sub>) exhibited the highest hierarchy factor (0.17), featuring similar mesoporosity (0.44) but higher microporosity (0.38) than the benchmark, indicating reduced diffusional resistance with preserved framework. Characterizations revealed that NaOH induced framework dissolution, whereas TPAOH moderated desilication; their mixture synergistically created uniform mesopores while maintaining crystallinity. <sup>27</sup>Al and <sup>29</sup>Si NMR confirmed realumination and silanol generation, and acidity analysis showed redistributed acid sites. Sensitivity analysis identified the TPAOH fraction and temperature as the dominant factors influencing the hierarchy factor. This study establishes a data-driven workflow for zeolite design, demonstrating that BO effectively accelerates hierarchical structure optimization while minimizing the experimental effort. Hierarchy ; Bayesian probability ; Mesoporous material ; Workflow ; Sensitivity (control systems) ; Silanol ; Gaussian ; Zeolite ; Sample (material) ; Flexibility (engineering) Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science
Authors: Ashlesh D Alva | Praveen BM | RP Nair | Shraddha Rani M | Vikhyath Bangera S | P. Krishnamoorthy
Source: International Journal of Latest Technology in Engineering Management & Applied Science (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

Enzyme-Mimic Nanomaterials in Biomedicine: Catalytic Mechanisms, Functional Platforms, and Translational Potential. The emergence of enzyme-mimicking nanomaterials (nanozymes) represents a transformative development in biomedical research, offering catalytic versatility, enhanced stability, and cost-effective scalability compared to natural enzymes. This review consolidates current advances in the design, synthesis, and biomedical deployment of nanozymes, particularly those based on noble metals, metal oxides, and functional nanocomposites. A systematic comparative analysis was conducted across diverse studies to elucidate the catalytic mechanisms, structural-functional relationships, and environmental adaptability of these nanomaterials. The literature was critically evaluated with emphasis on the physicochemical factors governing nanozyme activity such as particle size, surface ligands, and crystal facets and their modulation strategies. Trends indicate that noble metal nanoparticles (e.g., Au, Pt, Pd) and metal oxides (e.g., Fe₃O₄, CeO₂, V₂O₅) exhibit peroxidase, oxidase, and catalase-like functions, with performance often surpassing their biological counterparts under physiological conditions. Moreover, 2D nanomaterials and Prussian blue analogues demonstrate significant promise as tunable catalytic platforms. Functionally, nanozymes are proving integral in areas such as tumor theranostics, antibacterial therapy, antioxidation, and bioorthogonal catalysis. Applications range from in situ ROS modulation for cancer treatment to programmable catalysis in cellular imaging and drug activation. Despite these advances, challenges remain in enhancing substrate specificity, minimizing cytotoxicity, and fully elucidating mechanistic pathways. In conclusion, nanozymes hold substantial potential to reshape therapeutic and diagnostic modalities. Future research must focus on integrating simulation-driven design, expanding the scope of enzyme mimicry, and ensuring biosafety in complex biological environments. Addressing these gaps could accelerate the clinical translation of nanozyme-based technologies, establishing them as cornerstone tools in next-generation biomedical applications. Nanomaterials ; Biocompatible material ; Noble metal ; Scope (computer science) ; Substrate (aquarium) ; Catalysis ; Transformative learning Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Kyuichi Yasui
Source: Materials (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Possibility of Superconductivity of 6Li+ Ions in Solid Electrolytes at Room Temperature Under Coherent Acoustic Phonons It has been theoretically suggested that the de Broglie wavelength of Li ions could become longer than the Li atomic distance in solid electrolytes under coherent acoustic phonons at room temperature when thermal noise is sufficiently suppressed by them. This suggests that some quantum effect of Li ions (not electrons) could appear under this condition, which could possibly result in the superconductivity of <sup>6</sup>Li<sup>+</sup> ions (bosons) in solid electrolytes at room temperature. A lower frequency of coherent phonons is better for this possibility. A mechanism for the generation of coherent phonons by repetitive pulsed-laser irradiation or possibly by ultrasound irradiation using a transducer is also discussed. Phonon ; Ion ; Superconductivity ; Electrolyte ; Condensed matter physics ; Materials science ; Fast ion conductor ; Electron ; Atomic physics ; Irradiation ; Physics ; Electrode ; Quantum mechanics Solid-state spectroscopy and crystallography ; Advanced Battery Materials and Technologies ; Atomic and Subatomic Physics Research
Authors: K.R. Ferguson | Yu-hsuan Chen | Levent Burak Kara
Source: ArXiv.org (preprint, 2025-01-28)
Field: Materials Science — Materials Chemistry

MDDM: A Molecular Dynamics Diffusion Model to Predict Particle Self-Assembly The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output conformation for a given input pair potential function. After training MDDM on a large dataset of molecular dynamics self-assembly results, the proposed model can convert uniform noise into a meaningful output particle structure corresponding to an arbitrary input potential. The model's architecture has domain-specific properties built-in, such as satisfying periodic boundaries and being invariant to translation. The model significantly outperforms the baseline point-cloud diffusion model for both unconditional and conditional generation tasks. Diffusion ; Statistical physics ; Particle (ecology) ; Dynamics (music) ; Molecular dynamics ; Particle dynamics ; Self-diffusion ; Physics ; Computer science ; Thermodynamics ; Quantum mechanics ; Geology Catalytic Processes in Materials Science
Authors: Samiullah Samiullah | Anwar Manzoor Rana | HM Fayzan Shakir | K. S. Sindhu | Javed Ahmad | Maryam Hina
Source: Nexus of future materials. (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Impact of Bi2O3 on the physical, dielectric, optical, and -ray shielding properties of B₂O₃ +SiO₂ + CaO +Bi₂O₃ glasses The system 59B₂O₃ + (23–4n) SiO₂ + 9CaO + (9+4n) Bi₂O₃ (n = 0–4), based on bismuth-borate glasses, was synthesized via the melt-quenching method and studied in terms of physical, optical, dielectric properties, and gamma-ray shielding. Observations indicate that density and molar volume rise along with the proportion of Bi₂O₃ because it has a greater molecular mass. Dielectric measurements show the transition of DC current conduction mode to Ohmic conduction with Bi₂O₃ concentration and decreased dielectric loss. The optical analysis shows that the refractive indices increase, bandgap energy increases, and Urbach energy reduces. MAC values, decrease in HVL, and reduction in MFP verify this speculation concerning radiation shielding efficiency, which improves as the concentration of Bi₂O₃ increases. These results demonstrate that high borate (Bi₂O₃) glasses would be potentially stable, transparent, and efficient in shielding applications in gamma rays. Electromagnetic shielding ; Work (physics) ; Bismuth ; Copper Radiation Shielding Materials Analysis ; Glass properties and applications ; Nuclear materials and radiation effects
Authors: M. Olga Guerrero‐Pérez | Tugce N. Eran | Gregory S. Patience
Source: The Canadian Journal of Chemical Engineering (article, 2025-12-01)
Field: Materials Science — Biomaterials

Experimental methods in chemical engineering: Electrospinning Abstract Electrospinning produces micro‐ and nanofibres by forcing a polymeric solution through a fine needle in an electric field that produces a filament that accumulates onto a collector plate. The fibre morphology depends on solution properties, distance between needle and plate, feed rate, and electric field intensity. Membranes, films, capsules, and multilayer fibres are possible by introducing multiple needles, changing the plate configuration, moving the plate, or intermittent feeding. Its versatility, simplicity, and low‐cost has accelerated the adoption of this technology for adsorbents, catalysts, membranes, gas separation, electronic devices, electrodes in supercapacitors, drug delivery, and nanomedicine/tissue engineering. Since 1997, Web of Science Core Collection has indexed over 40,000 articles with electrospinning as a keyword in the ‘Topic’ search field. Multidisciplinary materials science, polymer science, nanoscience nanotechnology, and applied physics are the scientific disciplines that publish the most articles related to electrospinning, while chemical engineering is ranked 10th. The main clusters of research are: (1) membranes, fibres, polymer morphology, and medical type applications (scaffolds, drug delivery, antimicrobial); (2) nanoparticles/composites, photocatalysis, and graphene; (3) membranes, ultrafiltration, desalination, and carbon nanotubes; and, (4) waste water treatment, adsorption, and heavy metals. Here we highlight research conducted over the past decades and remaining challenges, including developing industrial scale‐up guidance, replacing/reducing hazardous and costly solvents, and devising theoretical models to determine optimal operating parameters. Electrospinning ; Polymer ; Field (mathematics) ; Hazardous waste ; Forcing (mathematics) ; Core (optical fiber) Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Membrane-based Ion Separation Techniques
Authors: Ctirad Červinka
Source: ChemRxiv (preprint, 2025-07-14)
Field: Materials Science — Materials Chemistry

Introducing the coupled-clusters theory to the amorphous world of liquids and their molecular simulations Amorphous molecular materials are ubiquitous ranging from drugs over semiconductors to solvents. Large predictive capabilities of quantum-chemical simulations of structural and thermodynamic properties of such materials have remained out of reach for long due to their immense computational costs. This study introduces a novel fragment-based ab initio Monte Carlo (FraMonC) simulation technique to overcome these prohibitive costs, to enable ab initio predictions of properties of molecular liquids or molecular glasses, and to minimize the amount of a priori required empiric inputs for such simulations. Focus on individual cohesive interactions within the bulk, and their importance sampling enables to exploit very accurate electron-structure methods, such as the coupled-clusters theory, the direct use of which for molecular simulations of thermodynamic properties for liquids is unprecedented. It promises a very high accuracy of the simulations when compared to established classical or quantum-chemical models that are commonly used to model material properties. Molecular dynamics ; Amorphous solid ; Materials science ; Statistical physics ; Physics ; Computational chemistry ; Chemistry ; Crystallography Material Dynamics and Properties ; Theoretical and Computational Physics ; nanoparticles nucleation surface interactions