jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Namjung Kim | Dongseok Lee | Jongbin Yu | Sung Woong Cho | Dosung Lee | Yesol Park | Youngjoon Hong
Source: npj Computational Materials (article, 2025-12-29)
Field: Materials Science — Materials Chemistry

Toward a robust and generalizable metamaterial foundation model Abstract Advances in material functionalities drive innovations across various fields, where metamaterials—defined by structure rather than composition—are leading the way. Despite the rise of artificial intelligence (AI)-driven design strategies, their impact is limited by task-specific retraining, poor out-of-distribution (OOD) generalization, and the need for separate models for forward and inverse design. To address these limitations, we introduce the Meta material FO undation Model (MetaFO), a Bayesian transformer-based foundation model inspired by large language models. MetaFO learns the underlying mechanics of metamaterials, enabling probabilistic, zero-shot predictions across diverse, unseen combinations of material properties and structural responses. It also excels in nonlinear inverse design, even under OOD conditions. By treating metamaterials as an operator that maps material properties to structural responses, MetaFO uncovers intricate structure-property relationships and significantly expands the design space. This scalable and generalizable framework marks a paradigm shift in AI-driven metamaterial discovery, paving the way for next-generation innovations. Metamaterial ; Foundation (evidence) ; Scalability ; Key (lock) ; Nonlinear system ; Inverse Machine Learning in Materials Science ; Topology Optimization in Engineering ; Advanced Multi-Objective Optimization Algorithms
Authors: Yuwei Liu | Yuhui Liu | Zhengkun Cheng
Source: Materials (article, 2025-05-13)
Field: Materials Science — Polymers and Plastics

Investigating the Effects of Surface Texture Direction and Poisson’s Ratio on Stress Concentration Factors A three-dimensional (3D) analytical framework was developed to quantify stress concentration factors (SCFs) on engineering surfaces with arbitrary slight undulations, effectively addressing the limitations of existing two-dimensional (2D) models by rigorously integrating the effects of Poisson's ratio (v) and surface texture directionality (θ). Initially, the 3D analytical solutions for single-notched specimens under uniaxial loading, which account for the v effect, were derived and compared with their 2D counterparts. The results demonstrate a clear positive correlation between v and SCFs. Subsequently, the framework was extended to single-layer undulating surfaces, revealing anisotropic stress modulation governed by θ. SCFs increase monotonically with θ, a directional sensitivity that 2D solutions are unable to represent. A parametric analysis of cosine-wave surfaces further identified a nonlinear accuracy dependency on the amplitude-frequency product (Af). Finite element method (FEM) validation showed that the relative errors are less than 5% when Af<0.05, and they rise to 14.8% when Af≈0.1. Furthermore, application to machined surfaces validated the superior accuracy of the 3D solution, achieving approximately 10% improvement compared to 2D methods with errors controlled within 5%. Significantly, the texture direction perpendicular to the loading direction results in notably higher SCFs than the parallel direction, directly correlating texture orientation with stress concentration severity. This study provides a robust theoretical basis for surface topography optimization in engineering applications, with validated reliability across geometric and material parameters. Materials science ; Texture (cosmology) ; Composite material ; Poisson distribution ; Stress (linguistics) ; Poisson's ratio ; Mathematics ; Statistics ; Computer science ; Artificial intelligence ; Image (mathematics) Textile materials and evaluations ; Surface Roughness and Optical Measurements ; Additive Manufacturing and 3D Printing Technologies
Authors: Shinjiro Yagyu | Michiko Yoshitake | Takahiro Nagata | Takeshi Yasuda | Takatsugu Wakahara | Yubin Liu | Yoshiyuki Nakajima
Source: Science and Technology of Advanced Materials Methods (article, 2025-03-07)
Field: Materials Science — Surfaces, Coatings and Films

Automated analysis of photoelectron yield spectroscopy spectra interpreted via power laws We propose an automated method for threshold analysis in photoelectron yield spectroscopy (PYS), a technique used for measuring the ionization energy of inorganic and organic semiconductors. PYS spectra can be interpreted using the power law. First, the analysis region, the region of interest (ROI), within the measured spectrum must be identified and isolated for power law interpretation. Segment regression is employed to estimate the change point of the spectrum and slope on either side. The ROI is extracted using an algorithm that accounts for the slope variation (PW-ROI method). The inverse of the power number (n) derived from the physical model is then applied to the spectrum, and fitting is performed using the mean absolute error as the minimization function with the extended rectified linear unit function (1/n plot method). In cases with multiple candidate models, the optimal model is chosen based on the coefficient of determination using the 1/n plot method. This automated analysis method significantly reduces the processing time and ensures that the values are objective and human independent. Results of automated analysis closely align with those of manual analysis, with their differences limited within the range of ± 0.1 eV. X-ray photoelectron spectroscopy ; Spectral line ; Yield (engineering) ; Law ; Analytical Chemistry (journal) ; Computational physics ; Chemistry ; Physics ; Political science ; Nuclear magnetic resonance ; Environmental chemistry ; Thermodynamics ; Quantum mechanics Electron and X-Ray Spectroscopy Techniques ; Advanced Chemical Physics Studies ; Nuclear Physics and Applications
Authors: He Wen | Mohamad Sofian Abu Talip | Mohamadariff Othman | S. M. Kayser Azam | Mahazani Mohamad | Muslimin Ibrahim | Hamzah Arof | Ahmad Ababneh
Source: Preprints.org (review, 2025-10-30)
Field: Materials Science — Materials Chemistry

Advanced Signal Processing Methods for Partial Discharge Analysis: A Review This paper comprehensively reviews advanced signal processing methods for partial discharge (PD) analysis, covering traditional time-frequency techniques, wavelet transform, Hilbert-Huang transform, and artificial intelligence-based methods. This paper critically examines the principles, advantages, limitations, and applicable scenarios of each method. A key contribution of this review is the systematic comparison of these methods, highlighting their evolution and complementary roles in processing non-stationary and noisy PD signals. However, a significant gap in current research remains the lack of standardized, explainable, and embeddable AI solutions for real-time, fine-grained PD classification. Future trends point to hybrid approaches and edge AI systems that combine physical insights with lightweight deep learning models to improve diagnostic accuracy and deployability. Signal processing ; Wavelet ; Key (lock) ; Point (geometry) ; Image processing ; Partial discharge ; SIGNAL (programming language) High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Electrostatic Discharge in Electronics
Authors: Alisia Fadini | Virginia Apostolopoulou | Thomas J. Lane | Jasper J. van Thor
Source: Communications Biology (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

Denoising and iterative phase recovery reveal low-occupancy populations in protein crystals Advances in structural biology increasingly focus on uncovering protein dynamics and transient macromolecular complexes. Such studies require modeling of low-occupancy species like time-evolving intermediates and bound ligands. In protein crystallography, difference maps that compare paired perturbed and reference datasets are a powerful way to identify and aid modeling of low-occupancy species. Current methods to generate difference maps, however, rely on manually tuned parameters and, when signals are weak due to low occupancy, can fail to extract clear, chemically interpretable signals. We address these issues, first by showing that negentropy - a measure of how different a signal looks from anticipated Gaussian noise - is an effective metric to assess difference map quality and can therefore be used to automatically determine difference map calculation parameters. Leveraging this, we apply total variation denoising, an image restoration technique that requires a choice of regularization parameter, to crystallographic difference maps. We show that total variation denoising improves map signal-to-noise and enables us to estimate the latent phase contribution of low-occupancy states. We implement this technology in an open-source Python package, METEOR. METEOR opens new possibilities, for time-resolved and ligand-screening crystallography especially, allowing detection of low-occupancy states that could not previously be resolved. Gaussian ; Metric (unit) ; Python (programming language) ; Pattern recognition (psychology) ; Noise reduction ; Iterative method ; Noise (video) ; Deconvolution Enzyme Structure and Function ; Advanced Electron Microscopy Techniques and Applications ; Protein Structure and Dynamics
Authors: Nelly Esther Flores Tapia | Hanníbal Lorenzo Brito Moína | Ródny David Peñafiel | Lander Vinicio Pérez Aldás
Source: F1000Research (preprint, 2025-07-30)
Field: Materials Science — Biomaterials

Recycling of collagen from solid tannery waste and prospective utilization as adhesives. This study explores the innovative potential of recycled collagen derived from tannery waste for high-performance adhesive formulations. The leather industry generates significant amounts of solid waste, primarily from chromium-tanned leather, which poses substantial environmental challenges. Recent advancements in recycling techniques have opened new avenues for repurposing this waste, particularly through collagen extraction, which comprises about 30-35% of tannery residues. This research systematically reviews the methods and applications of collagen extraction, highlighting the material's versatility and environmental benefits when used as a bio-adhesive. The review identifies key challenges such as low water resistance, shear strength, and adhesiveness in collagen-based adhesives compared to synthetic counterparts. However, innovative solutions are emerging, including incorporating silane coupling agents and cross-linking technologies that significantly improve adhesive water resistance and mechanical properties. Economic analyses further support using tannery waste-derived collagen in adhesive production, aligning with global sustainability goals and reducing reliance on petrochemical-based adhesives. Despite these advancements, transitioning from laboratory research to commercial applications remains a significant challenge. Current studies primarily focus on small-scale experiments, with limited pilot-scale studies available. Nonetheless, the potential for collagen-based adhesives to replace harmful chemicals in industrial applications is promising, especially in sectors requiring biodegradable and non-toxic materials. This review concludes that while significant progress has been made, further research is necessary to overcome existing limitations and fully realize the commercial potential of collagen-based adhesives derived from tannery waste. Open peer review ; Plant biology ; Adhesive ; Medicine ; Chemistry ; Waste management ; Biology ; Engineering ; Botany ; Organic chemistry Collagen: Extraction and Characterization
Authors: Juefei Wu | Dexi Shao | Junjie Wang | Yu Han | Bangshuai Zhu | Cuiying Pei | Qi Wang | Jian Sun | Yanpeng Qi
Source: Physical Review Materials (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Superhard and superconducting boron clathrates in the prediction of U-B compounds The binary metal borides provide a promising platform for searching for unique materials with superconductivity and superhardness under high pressure, owing to the distinctive bonding characteristics of boron. In this work, we combined the first-principles calculations and crystal structure predictions, and we predicted four exotic stoichiometries and eight unique U-B compounds under high pressure. The predicted compounds have layered or caged structure units, and four of them host high hardness under ambient pressure. By removal of the U atoms, we predicted three metastable boron clathrates at ambient pressure. Remarkably, the Vickers hardness of the predicted $C2/m\text{\ensuremath{-}}{\mathrm{B}}_{6}$ is estimated to be 49--53 GPa, and the $C2/m\text{\ensuremath{-}}{\mathrm{B}}_{12}$ is superconducting with the ${T}_{\mathrm{c}}$ value of 16.12 K. Our calculations enrich the phase diagram of binary metal borides and boron allotropes, providing insights for the future theoretical and experimental studies on unique materials. Metastability ; Boron ; Superconductivity ; Phase diagram ; Stoichiometry ; Metal ; Vickers hardness test ; Crystal structure Boron and Carbon Nanomaterials Research ; Rare-earth and actinide compounds ; Superconductivity in MgB2 and Alloys
Authors: Ola Gamal | Walaa A. Moselhy | Mohamed Taha
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Highly effective microporous and mesoporous metal–organic frameworks for effective ivermectin adsorption in water treatment and delivery systems Metal-organic frameworks (MOFs) are an emerging class of materials with exceptional porosity and tunable structures, making them highly effective for adsorbing harmful impurities from water. These properties render MOFs particularly suitable for environmental remediation. However, evaluating all available MOFs is impractical due to their vast number. To address this, we employed computational screening using Grand Canonical Monte Carlo (GCMC) simulations on a database of over 14 000 MOFs to identify the most promising candidates for antiparasitic drug (ivermectin, IVM) adsorption, drug delivery, and membrane filtration. The GCMC simulations identified 584 MOFs with potential applications. Among them, 147 MOFs demonstrated strong IVM adsorption capabilities, making them suitable for drug delivery and adsorption applications. The remaining 437 MOFs exhibited properties ideal for membrane filtration, specifically for reverse osmosis and nanofiltration to separate IVM. The loading capacity and isosteric heat of the 147 MOFs at 101.325 kPa and 298 K were calculated and correlated with various structural properties, including largest void diameter, pore-limiting diameter, accessible volume, density, and helium void fraction. Molecular dynamics simulations were performed on the most promising MOFs to understand the IVM loading mechanism. Microporous material ; Metal-organic framework ; Adsorption ; Mesoporous material ; Drug delivery ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Organic chemistry ; Catalysis ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Inhalation and Respiratory Drug Delivery ; Covalent Organic Framework Applications
Authors: Lihua Zhan
Source: Highlights in Science Engineering and Technology (article, 2025-02-18)
Field: Materials Science — Materials Chemistry

Advancements and Challenges in High-Temperature Titanium Alloy Materials High-temperature titanium alloys, developed for use in extreme environments exceeding 590 °C, play a crucial role in aerospace and industrial sectors, offering a combination of high strength, low density, and exceptional corrosion resistance. These properties contribute to improved fuel efficiency and the durability of critical components such as turbine engines and airframe structures. Recent advancements in alloy composition, including the addition of elements like aluminum, niobium, and molybdenum, have significantly enhanced oxidation resistance and creep performance at elevated temperatures. Surface modification techniques and the development of advanced protective coatings provide additional layers of defense against high-temperature oxidation, helping to mitigate issues such as cracking and peeling. Despite these benefits, high-temperature titanium alloys face ongoing challenges, including susceptibility to high-cycle fatigue, environmental degradation, and embrittlement caused by oxidation. Future efforts are likely to focus on optimizing alloy compositions, innovating surface treatments, and improving coating technologies to expand their applications and address performance limitations. This ongoing research is critical for maximizing the potential of titanium alloys in high-temperature applications, ensuring their continued relevance in demanding environments. Alloy ; Titanium alloy ; Materials science ; Titanium ; Metallurgy Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Additive Manufacturing Materials and Processes
Authors: Emine Kayhan | Mehmet Kayhan
Source: Osmaniye Korkut Ata Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2025-09-16)
Field: Materials Science — Polymers and Plastics

Synergistic Effects of ATH, APP, Zinc Borate, and Antimony Oxide on the Mechanical and Flame-Retardant Properties of Glass Fiber-Reinforced Polyester Composites Composite materials are widely utilized across various industries due to their exceptional mechanical properties and versatility. However, their inherent flammability poses a critical challenge, especially in applications requiring stringent fire safety standards. This study investigates the synergistic effects of aluminum trihydroxide (ATH) combined with ammonium polyphosphate (APP), zinc borate, and antimony oxide on the mechanical and flame-retardant properties of glass fiber-reinforced polyester composites. Composites were fabricated using a hand lay-up process with single and dual filler formulations. Viscosity, tensile strength, flexural strength, and flame retardancy were assessed. Results revealed that combining ATH with secondary fillers, particularly APP and antimony oxide, significantly improved flame retardancy without entirely compromising mechanical performance. Notably, composites with 40 wt% APP or antimony oxide exhibited self-extinguishing behavior in ASTM D635 testing, while dual filler combinations showed synergistic effects that enhanced flame retardant performance. This work provides valuable insights into optimizing filler formulations for applications requiring a balance between mechanical integrity and flame resistance. Antimony oxide ; Flammability ; Zinc borate ; Ammonium polyphosphate ; Ultimate tensile strength ; Antimony ; Flexural strength ; Antimony trioxide Flame retardant materials and properties ; Electromagnetic wave absorption materials ; Polymer Nanocomposites and Properties
Authors: Arif Mermer | Aydın Tahmasebifar | Sami A. Al‐Hussain | Gizem Tatar | Zeynep Dilan Turgut | Aqsa Mushtaq | Ameer Fawad Zahoor | Ali Irfan | Magdi E. A. Zaki
Source: PLoS ONE (article, 2025-08-26)
Field: Chemistry — Organic Chemistry

Novel thiazole derivatives as effective anti-cancer agents against human osteosarcoma cell line (SaOS-2): Microwave-assisted one-pot three-component synthesis, in vitro anti-cancer studies, and in silico investigations The current research involves the preparation of novel thiazole derivatives, which was carried out via one-pot three-component reaction utilizing conventional and microwave irradiation (MW) methods. The MW method reduced the reaction time and allowed the reactions to be carried out with higher yields. 1H NMR, 13C NMR, EI-MS and FT-IR techniques were employed for the characterization of synthesized compounds. All compounds exhibited anti-cancer activity ranging from 0.190 to 0.273 µg/mL against SaOS-2 cell line and the best activity was shown by compound 4i which exhibited IC50 value = 0.190 ± 0.045 µg/mL. It is evident that the concentration of these compounds is a critical factor in determining their biological efficacy. This dose-dependent relationship highlights the importance of optimizing compound concentrations to achieve maximal therapeutic benefits while minimizing potential side effects. Moreover, these findings demonstrated the potential of thiazole derivatives as promising candidates for anti-cancer drug development and warrant further investigation into their mechanisms of action and therapeutic applications. Molecular modelling was utilized to predict potential interactions of the synthesized compounds that exhibited inhibitory effects. The analyses revealed that compound 4i exhibited strong inhibitory effects against EGFR (docking score: -6.434, MM-GBSA energy: -53.40 kcal/mol) in in silico studies. Cancer cell lines ; In vitro ; Osteosarcoma ; Cancer ; In silico ; Thiazole ; Cancer research ; Cell culture ; Pharmacology ; Cancer cell ; Chemistry ; Medicine ; Biology ; Biochemistry ; Stereochemistry ; Internal medicine ; Genetics Synthesis and biological activity ; Click Chemistry and Applications ; Multicomponent Synthesis of Heterocycles
Authors: Seokhoon Jang | R. Z. Yuan | Yusheng Li | Andrew L. Ogrinc | J. Ryu | Seong H. Kim
Source: Tribology Letters (article, 2025-07-03)
Field: Materials Science — Materials Chemistry

Toward Superlubricity of Amorphous Carbons: Friction of Thermally-Produced Carbon and Diamond-Like Carbon Abstract Amorphous carbons can have drastically different physical properties depending on synthetic methods. Among these, hydrogenated diamond-like carbon (HDLC) produced via plasma-enhanced chemical vapor deposition is unique in that it exhibits superlubricity with a coefficient of friction (COF) less than 0.01 in proper environmental conditions. It is known that HDLC undergoes friction-induced graphitization at the shear interface and forms a highly hydrogenated transfer film at the counter-surface sliding against it. In contrast, glassy carbon (GC) produced via pyrolysis of organic precursors rarely exhibits superlubricious behavior even though the graphitic nature probed with Raman spectroscopy is similar to that of the transfer film formed from HDLC. This study addresses this drastic difference in friction of HDLC and GC and identifies key parameters that can be tuned to achieve (nearly) superlubricious behaviors with GC. The factors influencing the superlubricity of amorphous carbon include the composition and structure of the initial carbon coating, which strongly depend on the synthetic method, and the coating failure and transfer film stability, which depend on the surface chemistry of the substrate. Materials science ; Amorphous carbon ; Carbon fibers ; Diamond-like carbon ; Carbon film ; Diamond ; Amorphous solid ; Chemical engineering ; Nanotechnology ; Composite material ; Composite number ; Thin film ; Crystallography Diamond and Carbon-based Materials Research ; Carbon Nanotubes in Composites ; Force Microscopy Techniques and Applications