jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Paula Linh Kramer | Katharina Buchthal | Dominique Sydow | Katharina Sonja Leo | Andrea Volkamer
Source: ACS Omega (article, 2026-03-06)
Field: Materials Science — Materials Chemistry

CustomKinFragLib: Filtering the Kinase-Focused Fragmentation Library Protein kinases play a crucial role in key regulatory cell processes and are known to be dysregulated in diseases such as cancer and autoimmune disorders. Hence, protein kinases represent a vital drug target class. To meet the challenge of designing novel kinase inhibitors, fragment-based drug discovery (FBDD) has already shown great promise. The kinase-specific fragment library KinFragLib is a data-driven FBDD approach providing a powerful subpocket-specific framework for creating potentially feasible kinase inhibitors through subpocket-guided enumeration and combination of fragments. However, traversing the whole recombination space is computationally infeasible. Here, we introduce CustomKinFragLib, a curation-focused and user-oriented pipeline that builds on the existing KinFragLib framework. Building on the underlying fragmentation methodology, CustomKinFragLib contributes a systematic post hoc reduction and filtering strategy to generate a smaller, more tractable, and synthesis-friendly fragment set. The pipeline integrates literature-derived drug-relevant filters, including assessments of synthetic accessibility, matching to commercially available building blocks, and availability of retrosynthetic pathways. It also considers molecular properties often associated with drug-likeness and removes fragments containing unwanted substructures. Applying these curated filters reduces the original KinFragLib from 9131 to 837 fragments while retaining diverse fragments with drug-like properties and high synthetic tractability, and providing a practical fragment set suitable for downstream design workflows. Our pipeline is easily customizable, allowing for modifications or exclusion of filters based on the user's preferences. The code and data set are available at https://github.com/volkamerlab/KinFragLib. Fragmentation (computing) ; Filter (signal processing) ; Identification (biology) Enzyme Structure and Function ; Cell Image Analysis Techniques ; Protein Structure and Dynamics
Authors: Ion Mitxelena | Juan Felipe Huan Lew-Yee | Mario Piris
Source: Journal of Chemical Theory and Computation (article, 2026-03-06)
Field: Chemistry — Organic Chemistry

5- and 6-Membered Rings: A Natural Orbital Functional Study The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the original GNOF and its modified variant, GNOFm, on a set of twelve 5- and 6-membered molecular rings, systems characterized primarily by dynamic correlation. This reference set is vital as it comprises essential substructures of more complex molecules. We report complete-basis-set limit correlation energies for GNOF, GNOFm, and the benchmark CCSD(T) method. Across the Dunning basis sets, both functionals deliver a balanced and accurate description of the molecular set, with GNOFm showing small but systematic improvements while preserving the overall robustness of the original formulation. These results confirm the reliability of the GNOF family and its ability to capture dynamic correlation effects. Robustness (evolution) ; Correlation ; Benchmark (surveying) ; Set (abstract data type) ; Limit (mathematics) ; Basis set ; Fragment molecular orbital ; Reliability (semiconductor) Synthesis and Properties of Aromatic Compounds ; Advanced Chemical Physics Studies ; Free Radicals and Antioxidants
Authors: Qunsong Wang | Ming Lu | Rimin Zhou | Mingkun Li | Chao Ding | Y. T. Liang
Source: Polymers (article, 2026-03-31)
Field: Materials Science — Polymers and Plastics

Influence of the Fibrous Network Architecture on the Mechanical Properties of Melt-Blown Non-Woven Thermoplastic Polyurethane Fabrics Melt-blown thermoplastic polyurethane (TPU) non-woven fabrics are increasingly valued in biomedical and industrial applications due to their elasticity, breathability, and skin compatibility. However, the relationship between their microscale fibrous network architecture and macroscopic properties remains insufficiently understood. This study investigates the influence of fiber diameter, porosity, and grammage on the mechanical properties of TPU non-woven fabrics through experimental characterization and finite element modeling (FEM). TPU pellets were melt-blown into fabrics with controlled structural variations, and their properties were analyzed using scanning electron microscopy (SEM), tensile testing, and air permeability measurements. Multiple linear regression (MLR) revealed that increased grammage predominantly enhances tensile strength (transverse β = 0.764, longitudinal β = 0.899), while fiber diameter and porosity affect transverse and longitudinal elongation in a different way. FEM simulations based on three-dimensional fiber networks further validated these relationships, demonstrating that increased porosity (e.g., from 85% to 92.5%) reduces tensile stress by over 50%, whereas larger fiber diameters (e.g., from 2 μm to 14 μm) decrease elongation at break by approximately 70%. By integrating experimental and computational approaches, this research provides valuable insights for optimizing TPU non-woven fabrics to meet specific performance requirements in wound dressings and other advanced applications. Thermoplastic polyurethane ; Ultimate tensile strength ; Microscale chemistry ; Porosity ; Fiber ; Elongation ; Polyurethane ; Air permeability specific surface Polymer composites and self-healing ; Wound Healing and Treatments ; Electrospun Nanofibers in Biomedical Applications
Authors: Douw Gerbrand Faurie | Mikateko Manganyi | Kasturie Premlall | A. L. Kolesnikov | Mykhaylo Lototskyy
Source:  (article, 2026-03-20)
Field: Materials Science — Materials Chemistry

Dynamic Modelling of a Metal Hydride Reactor During Discharge Through Artificial Neural Network Regression With hydrogen as a clean but hazardous energy carrier, solid-state hydrogen storage in the form of a metal hydride has come forth as a safe and low-pressure storage solution with competitive volumetric energy density. Hydride ; Hydrogen ; Artificial neural network ; Hydrogen storage ; Energy (signal processing) ; Metal Hydrogen Storage and Materials ; Machine Learning in Materials Science ; Hybrid Renewable Energy Systems
Authors: YoungPak Lee
Source: Crystals (article, 2026-01-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metamaterials and Their Devices, Second Edition Over the past two decades, metamaterials (MMs) have led a revolution in new material science through the artificial arrangement of electric and magnetic resonance structures (meta-atoms) at subwavelength scale [...] Metamaterial ; Scale (ratio) ; Resonance (particle physics) ; Photonic metamaterial Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Strong Light-Matter Interactions
Authors: Tong Xu | Siyang Gao | Deli Duan | Bowen Zheng | Yongchao Fang
Source: Lubricants (article, 2026-01-28)
Field: Materials Science — Materials Chemistry

The Effect of Heat Treatment on the Phase Composition and Tribological Behavior of Thermally Sprayed Al-Based Quasicrystalline Coatings Al-Cu-Fe quasicrystalline coatings were prepared using detonation spraying, followed by heat treatment at 450 °C for varying durations. Reciprocating sliding wear tests were conducted using an MTF-5000 tribological tester to investigate the tribological behavior of the coatings with varying phase compositions and contents. The results show that heat treatment significantly influences the phase composition and tribological behavior of the quasicrystalline coating. Regarding the phase composition, as the heat treatment duration increased, the phase constitution of the coating evolved from the initial three phases to five phases. The content of the quasicrystalline I phase remained essentially constant with increasing heat treatment time, but exhibited a notable decrease at 241 h mark. For the friction coefficient, shorter heat treatment times resulted in a relatively low range (0.35–0.37), while excessively long heat treatment times led to a significant increase in the friction coefficient (0.44–0.48). Regarding the wear rate, it decreased approximately linearly with increasing heat treatment time, reaching a minimum value after 136 h of treatment. At this point, it is the optimal heat treatment time. In essence, heat treatment modifies the wear mechanism and wear resistance of the coating by altering its phase composition and mechanical properties. Tribology ; Reciprocating motion ; Phase (matter) ; Coating ; Friction coefficient ; Heat treating ; Wear resistance Quasicrystal Structures and Properties ; Metallic Glasses and Amorphous Alloys ; Microstructure and mechanical properties
Authors: René Díaz-Herrera | Ricardo Gómez-García | Rafael Duarte | Marta W. Vasconcelos | Olga Berenice Álvarez-Pérez | Roberto Arredondo-Valdés | Janeth M. Ventura-Sobrevilla | M. E. Pintado
Source: Plants (article, 2026-03-04)
Field: Materials Science — Biomaterials

Development, Characterization, and Evaluation of Chitosan Nano/Microcapsules with Bacillus subtilis Extract and Their Effect on Tomato (Solanum lycopersicum) Seed Germination The use of chemical fertilizers has led to significant environmental pollution. An alternative to these fertilizers is the use of natural compounds, such as phytohormones, which promote germination and crop development. However, environmental factors can affect natural compounds, reducing their effectiveness. Therefore, increasing their stability without decreasing their activity to improve crop quality is essential. This study produced and characterized chitosan and sodium tripolyphosphate (TPP) nano-microparticles (NMP) loaded with <i>Bacillus subtilis</i> extract and evaluated their impact on tomato seed germination. We employed two experimental designs (Box-Behnken and Box-Hunter-Hunter) to determine the optimal production conditions and characterized the NMP using DLS, SEM, and FTIR. The optimal treatment consisted of 8 min of homogenization, followed by 8 min of ultrasound at a 70% amplitude, resulting in a particle size of 330.7 nm, a polydispersity index of 0.25, a zeta potential of 34.3 mV, and an encapsulation efficiency of 68.8%. The NMP loaded with bacterial extract was applied to tomato seeds as a 50% dilution pretreatment. NMP achieved the best results, with a 72% germination rate (1.6 seeds per day) and an average germination time of 3.8 days. It is concluded that the experimental designs helped improve particle properties and that the chitosan and TPP coating enhances the stability and activity of the bacterial extract, potentially benefiting agronomic applications. Germination ; Bacillus subtilis ; Chitosan ; Dispersity ; Dilution ; Particle size ; Zeta potential Nanocomposite Films for Food Packaging ; Polymer-Based Agricultural Enhancements ; Plant Growth Enhancement Techniques
Authors: Duong Van Anh | Tuan Pham Thanh | Tung Duong Tuan | Tan Nguyen Hoang Duy | Thang Nguyen Tien
Source: Technical Education Science/Giáo dục Kỹ thuật (article, 2026-02-24)
Field: Materials Science — Materials Chemistry

Khảo sát ảnh hưởng của chế độ sạc CC-CV đến tuổi thọ của pin xe điện Pin lithium-ion đóng vai trò then chốt trong các hệ thống lưu trữ năng lượng, đặc biệt trong ứng dụng phương tiện giao thông điện. Tuổi thọ của pin ảnh hưởng trực tiếp đến hiệu suất vận hành, độ tin cậy của hệ thống, chi phí bảo trì và tính bền vững môi trường. Trong đó, quá trình sạc là một trong những yếu tố chính góp phần gây suy giảm hiệu năng và rút ngắn tuổi thọ pin. Các điều kiện như tốc độ sạc cao, nhiệt độ môi trường không phù hợp và giới hạn dung lượng sạc không tối ưu có thể dẫn đến lão hóa sớm của tế bào pin. Tuy nhiên, việc định lượng và đánh giá định tính ảnh hưởng của các tham số sạc đến quá trình lão hóa pin vẫn là một thách thức kỹ thuật phức tạp. Thông qua các mô phỏng dựa trên mô hình hóa tiên tiến, nghiên cứu đã khảo sát tuổi thọ pin dưới nhiều kịch bản sạc khác nhau và đề xuất các chiến lược tối ưu hóa quy trình sạc nhằm kéo dài tuổi thọ và nâng cao hiệu quả khai thác năng lượng. Southeast asia ; South asia ; Central asia Corrosion Behavior and Inhibition ; Advanced Battery Technologies Research ; Thermal Analysis in Power Transmission
Authors: Ketsarin Chawgien | Supaporn Kiattisin
Source: International Journal of Advances in Soft Computing and its Applications (article, 2026-01-22)
Field: Chemistry — Analytical Chemistry

Super learner ensemble-based internal quality assessment of watermelon via integration of tapping acoustics and rind texture analysis Watermelon (Citrullus lanatus) is a widely cultivated fruit recognized for its high sugar content. Accurate detection of maturity and soluble solid content (SSC) is essential to ensure optimal harvest timing, sweetness, and market value, as well as to manage resource usage efficiently. This study introduces a low-cost, portable, and non-destructive approach for maturity classification and SSC estimation in Kinnaree watermelon by integrating tapping acoustics and rind texture analysis with ensemble learning algorithms. Tapping-induced acoustic signals were analyzed to extract key resonant features, while rind texture was quantified using image processing techniques. Selected features from both data sources, combined with watermelon mass, were utilized for three-class maturity classification and SSC regression modeling. Machine learning (ML) algorithms were used to map complex and nonlinear relationships between features and watermelon quality attributes. Results demonstrated that acoustic features and fruit mass were critical for maturity classification. Visual features were essential for SSC estimation. Super learner ensemble demonstrates superior predictive accuracy compared to other models, both in classifying ripeness and predicting the SSC of watermelons. Comparative studies with earlier methods confirmed the effectiveness and competitiveness of the proposed technology for non-destructive evaluation of watermelon quality. Ripeness ; Texture (cosmology) ; Pattern recognition (psychology) ; Quality (philosophy) ; Maturity (psychological) ; Quality assessment ; Support vector machine Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Postharvest Quality and Shelf Life Management
Authors: Motomichi Koyama | Kazuyuki Shimizu | Shien RI | Norimitsu Koga | Hideaki Nishikawa | Tatsuya Morikawa | Hiroshi Fudouzi
Source: MATERIALS TRANSACTIONS (article, 2026-01-24)
Field: Materials Science — Materials Chemistry

Microscopic Strain Mapping: Functional Diversity and Their Demands This paper reviews recent demands and developments of microscopic strain mapping towards understanding plasticity-related fracture mechanisms in metals. After development of the most solid strain mapping method, i.e., micro-grid method, various strain mapping methods with different demands have been proposed. For instance, to satisfy the requirements of strain accuracy, spatial resolution, temporal resolution, view field range, strain limit, etc., digital image correlation (DIC) method, sampling moiré method, and photonic opal crystal film have been developed and improved. Furthermore, to understand true origins of fractures, regressive strain mapping, three-dimensional strain mapping, and post-mortem strain mapping have been increasingly required for the situations of “nobody knows the crack nucleation site before cracking”, “stress-driven cracking occurs on a plane strain condition (specimen interior)”, and “in some instances, only a fractured sample is available”. For these demands, DIC method on replicas, computed-tomography-based strain mapping technique, and orientation-based strain analysis have been developed. In this paper, based on our recent works, the state-of-the-art techniques of strain mapping in metals are briefly introduced. Strain (injury) ; Digital image correlation ; Infinitesimal strain theory ; Fracture (geology) ; Plane stress ; Field (mathematics) ; Nucleation Microstructure and mechanical properties ; Optical measurement and interference techniques ; High-Velocity Impact and Material Behavior
Authors: Xiao Luo | Ningrui Xiao | He Lin | Yuyao Wang | Yingchi Lin | Gang Chen | Jingjing Yang | Xingfei Jing | Cheng Huang | Xiaoliang Ma
Source: Research Square (preprint, 2026-03-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Breaking the Paradigm of Stacking: A Minimalist Infrared Detection System Based on Meta-Composite Design with Athermalized Performance Robustness (evolution) ; Software deployment ; Field of view ; Image quality ; Field (mathematics) ; Systems design ; Conformal map ; Architecture ; High-dynamic-range imaging Metamaterials and Metasurfaces Applications ; Optical Coatings and Gratings ; Advanced Antenna and Metasurface Technologies
Authors: Zhiwen Zhou | L. H. Fowler-Gerace | W. J. Brunner | E. A. Szwed | L. V. Butov
Source: ArXiv.org (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Pattern of indirect excitons in van der Waals heterostructure We studied photoluminescence of spatially indirect excitons (IXs) in a MoSe$_2$/WSe$_2$ van der Waals heterostructure. We observed a quasi-periodic triangular pattern of IXs with the characteristic wavelength of the pattern $\sim$ 2.6 $μ$m. van der Waals force ; Exciton ; Photoluminescence ; Heterojunction ; Wavelength ; Van der Waals strain 2D Materials and Applications ; Chemical and Physical Properties of Materials ; Advanced Physical and Chemical Molecular Interactions
Authors: Raúl Riera Aroche | Yveth M. Ortiz García | Lizbeth Riera Leal | Andrea C. Machado Sulbarán | ANNIE RIERA LEAL
Source: Scientific Reports (article, 2026-03-21)
Field: Chemistry — Physical and Theoretical Chemistry

Understanding the underlying language code that governs the π–π non-covalent interactions between proteins and DNA Protein–nucleic acid interactions are crucial for transferring biological information and rely on sequence-specific recognition. Here, we present our theoretical analysis of the parallel alignment of aromatic coupling between bases and the benzene rings found in three naturally occurring aromatic amino acids. Using a model of electron pairs in oscillatory resonant quantum states, the most stable geometry of the dimer involves positioning the benzene ring on one side of the base via parallel displacement. This occurs when the $${p}_{z}$$ orbitals of N3 and C2 in the purines interact with the C1 and C2 carbons of the benzene ring, and when the $${p}_{z}$$ orbitals of C5 and C6 in the pyrimidines interact with the C1 and C2 carbons of the aromatic benzene ring. The coupling Hamiltonian relates to a canonical transformation that preserves the system’s total energy. The dipole coupling can enhance quantum correlations. To estimate the interaction force, it is sufficient to adapt the Hellmann–Feynman theorem using the model of electron pairs in oscillatory resonant quantum states. Benzene ; Atomic orbital ; Hamiltonian (control theory) ; Dimer ; Quantum ; DNA ; Dipole ; Coupling (piping) Crystallography and molecular interactions ; DNA and Nucleic Acid Chemistry ; Advanced Physical and Chemical Molecular Interactions
Authors: Renata Dobrucka | Elżbieta Studzińska-Sroka | Magdalena Paczkowska-Walendowska | Judyta Cielecka-Piontek | Małgorzata Gumienna | Małgorzata Lasik-Kurdyś | Marcin Szymański
Source: Molecules (article, 2026-01-27)
Field: Materials Science — Biomaterials

Active Polysaccharide Films Incorporating Cannabis sativa Flower Extract for Extending the Shelf Life of Freeze-Dried Berries In this study, films based on polysaccharides with <i>C. sativa</i> flower extract were prepared for selected freeze-dried fruits: raspberry (<i>Rubus idaeus</i> L.) and blueberry (<i>Vaccinium corymbosum</i> L.). The extract used affected the barrier and mechanical properties of the film. The elongation values of the film ranged from 32.5 ± 8.6 [%] (for sample 0) to 44.8 ± 8.2 [%] (for sample 4.0 F). The addition of the extract resulted in an increase in polyphenol content, proportional to the quantity of extract used. Spearman's rank correlation analysis showed particularly strong correlations between colour indices (L*, a*, b*) and parameters describing antioxidant activity. The use of <i>C. sativa</i> flower extract in the polysaccharide matrix reduced the degradation of bioactive compounds during the storage of packaged fruit. In all cases of stored raspberries, a decrease in the number of moulds and yeasts was observed after 2 and 8 weeks. The greatest reduction in moulds and yeasts was recorded for the 4.0 F film (from 0.86 to 0.64 log cfu/g). In the case of blueberries, the total number of bacteria before storage was 2.52 log cfu/g, while after 8 weeks of storage in 4.0 F, this number significantly decreased to 2.28 log cfu/g. As in the case of raspberries, a reduction in mould and yeast was observed, with concentrations falling from an initial value of 0.89 to 0.67 log cfu/g after 8 weeks of storage at 4.0 F. Polysaccharide ; Shelf life ; Polyphenol ; Organoleptic ; Yeast ; Control sample ; Antioxidant Nanocomposite Films for Food Packaging ; Polysaccharides and Plant Cell Walls ; Microencapsulation and Drying Processes
Authors: D.O. Chervakov | V.V. Ved | V.V. Fedan | K.M. Sukhyy | O.V. Chervakov
Source: Voprosy Khimii i Khimicheskoi Tekhnologii (article, 2026-02-01)
Field: Materials Science — Polymers and Plastics

Influence of solid-state polycondensation conditions on the intrinsic viscosity of recycled poly(ethylene terephthalate) The study investigates the influence of solid-state polycondensation (SSP) conditions on the change in intrinsic viscosity (IV) of recycled poly(ethylene terephthalate) (PET) processed via a bottle-to-bottle technology. Experimental work was carried out within the temperature range of 110–1600C while varying the duration of SSP. It was found that during SSP at 110–1300C, the intrinsic viscosity of PET-BTB increased by 23–34%, whereas the melt flow index (MFI) decreased by up to 54%, indicating a nonlinear relationship between IV and MFI. A mathematical model was proposed to predict IV as a function of temperature, SSP duration, and MFI value. Validation of the model revealed a deviation not exceeding 6%, which confirms its high practical reliability. The proposed approach enables a reduction in the scope of experimental work required for optimizing SSP conditions of recycled PET and assessing its recyclability toward products with the desired level of physical and mechanical properties. Viscosity ; Work (physics) ; Condensation polymer ; Intrinsic viscosity ; Nonlinear system ; Rheology ; Range (aeronautics) ; Reduced viscosity ; Function (biology) Polymer crystallization and properties ; Rheology and Fluid Dynamics Studies ; Membrane Separation and Gas Transport