jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Okhotin, Andrey | Nakhodnov, Maksim | Kazeev, Nikita | Ustyuzhanin, Andrey E | Vetrov, Dmitry
Source: ArXiv.org (article, 2025-11-18)
Field: Materials Science — Materials Chemistry

MiAD: Mirage Atom Diffusion for De Novo Crystal Generation In recent years, diffusion-based models have demonstrated exceptional performance in searching for simultaneously stable, unique, and novel (S.U.N.) crystalline materials. However, most of these models don't have the ability to change the number of atoms in the crystal during the generation process, which limits the variability of model sampling trajectories. In this paper, we demonstrate the severity of this restriction and introduce a simple yet powerful technique, mirage infusion, which enables diffusion models to change the state of the atoms that make up the crystal from existent to non-existent (mirage) and vice versa. We show that this technique improves model quality by up to $\times2.5$ compared to the same model without this modification. The resulting model, Mirage Atom Diffusion (MiAD), is an equivariant joint diffusion model for de novo crystal generation that is capable of altering the number of atoms during the generation process. MiAD achieves an $8.2\%$ S.U.N. rate on the MP-20 dataset, which substantially exceeds existing state-of-the-art approaches. The source code can be found at \href{https://github.com/andrey-okhotin/miad.git}{\texttt{github.com/andrey-okhotin/miad}}. Crystal (programming language) ; Diffusion ; Atom (system on chip) ; Crystal structure ; Quality (philosophy) ; Code (set theory) Machine Learning in Materials Science ; Model Reduction and Neural Networks ; Generative Adversarial Networks and Image Synthesis
Authors: Chen Chen | Baocheng Li | Yun Wang | Ming Bian | Xiaomin Kang | Xun Yang
Source: Materials (review, 2025-12-04)
Field: Materials Science — Materials Chemistry

Recent Advances on Aluminum-Based Boron Carbide Composites: Performance, Fabrication, and Applications As a promising class of structure/function integrated materials, aluminum-based boron carbide composites exhibit exceptional mechanical properties, neutron shielding capabilities, and excellent thermophysical properties, demonstrating significant potential for applications in nuclear energy, aerospace, and national defense industries. This paper systematically reviews recent research progress on aluminum-based boron carbide composites with a focus on technical advancements and persistent challenges in fabrication, material properties, and applications. Future research directions are outlined, aiming to provide a guideline for further advancing this field. Boron carbide ; Carbide ; Boron ; Electromagnetic shielding ; Neutron poison Boron and Carbon Nanomaterials Research ; Aluminum Alloys Composites Properties ; MXene and MAX Phase Materials
Authors: Mohd Nazri Abu Bakar | Abu Hassan Abdullah | M. I. Ahmad | Norasmadi Abdul Rahim | Haniza Yazid | Wan Mohd Faizal Wan Nik | Shafie Omar | Shahrul Fazly Man Sulaiman | Tan Shie Chow | Fahmy Rinanda Saputri
Source: International Journal of Advanced Computer Science and Applications (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Quality Classification of Harumanis Mango Based on External Multi-Parameter and Machine Learning Techniques Grading Harumanis mangoes is traditionally done through manual visual inspection, which is subjective, inconsistent, and labor-intensive. Industry practices report only 70–80% consistency among human graders, with accuracy further declining under fatigue or high volumes. These limitations hinder uniform quality assurance, especially for export markets. To address this, an image-based, non-destructive grading system was developed, focusing on external features such as surface defect severity, ripeness index, shape uniformity, and size. A dataset of 1,018 mango samples was collected and analyzed using a machine vision system. Features were extracted through image segmentation and color–shape analysis, then classified using a Fuzzy Inference System (FIS) and Machine Learning (ML) models including SVM, MLPNN, and ANFIS. Enhanced SVM variants were also implemented to assess performance gains. Results showed strong performance across all parameters: ripeness index accuracy reached 93.5%, shape uniformity 91.6%, and size classification over 96%. The enhanced SVM+ achieved the best overall accuracy at 95.1% with the lowest error rates. The proposed system demonstrated clear improvements over manual grading and effectively classified mangoes into PREMIUM, GRADE 1, GRADE 2, and REJECT categories, supporting its potential for reliable real-world deployment. Ripeness ; Grading (engineering) ; Segmentation ; Support vector machine ; Fuzzy inference system ; Consistency (knowledge bases) ; Machine vision ; Visual inspection Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Industrial Vision Systems and Defect Detection
Authors: E. Plis | Gregory Badura | Sergey Plis | Yuliana G. Kuznetsova | Nicholas S. Lewis | Jainisha Shah | Zachary Gibson | Ryan Hoffmann
Source: Research Square (preprint, 2025-11-20)
Field: Materials Science — Materials Chemistry

Assessment of Aging Effects through Remote Sensing Using Color Photometry Color photography ; Photometry (optics) ; Sky ; Spacecraft ; Reflectivity ; Satellite ; Optical filter ; Radiometry Silicone and Siloxane Chemistry ; Space Satellite Systems and Control ; Planetary Science and Exploration
Authors: I. B. Olenych | Liubomyr S. Monastyrskii | B. S. Sokolovskiı̆ | B. Turko | O. S. Dzendzelyuk
Source: Sensor Electronics and Microsystem Technologies (article, 2025-06-23)
Field: Materials Science — Materials Chemistry

FIELD-EFFECT TRANSISTORS BASED ON REDUCED GRAPHENE OXIDE FILM FOR PHOTO AND RADIATION DETECTORS The features of using dielectric layers of SiO2, Al2O3, and HfO2 in field-effect transistors based on reduced graphene oxide (RGO) films for detecting visible and ionizing radiation have been investigated. The influence of the dielectric layer on the electrical characteristics of the created field-effect transistors in DC and AC modes was studied based on an analysis of the dependencies of drain current and RGO film resistance on gate voltage. An increase in drain current, a decrease in RGO film resistance, and a shift of the charge neutrality point toward negative gate voltages were found under the influence of white light irradiation. It was established that irradiation with β-particles and γ-quanta from a 226Ra source causes a transformation of the capacitance-voltage characteristics of the obtained field-effect transistors based on the RGO film due to the formation of electrically active defects in the dielectric layer. The effectiveness of using various dielectric layers to create photo- and ionizing radiation detectors based on graphene field-effect transistors is discussed. Graphene ; Optoelectronics ; Oxide ; Materials science ; Detector ; Field-effect transistor ; Radiation ; Transistor ; Field (mathematics) ; Nanotechnology ; Optics ; Physics ; Electrical engineering ; Engineering ; Metallurgy ; Voltage Graphene research and applications ; Nanowire Synthesis and Applications ; Carbon Nanotubes in Composites
Authors: Ritik R Jamgade | Tina G Shete | Neha P Sharnagate | Rampal P Jadhao | Sakshi V Bhope | Shankh Mani Bhai Patel
Source: International Journal of Multidisciplinary Research and Growth Evaluation (article, 2025-01-01)
Field: Materials Science — Biomaterials

Recent Advancements in Functional Nanomaterials for Drug Delivery Systems: An Overview Nanotechnology is crucial in electronics, life sciences, and medical sciences. Its applications can be assessed as they involve materials' atomic and molecular design. Nanomaterials have proven to be effective drug delivery agents due to their distinctive morphology, making them valuable for encapsulating pharmaceuticals and enabling precise targeting with controlled drug release. The complexity of certain diseases and the inherent toxicity of some drugs have driven interest in developing and refining drug delivery systems. Due to their adaptability, nanomaterials offer a promising solution for tailoring drug delivery systems to specific needs, improving biocompatibility, and ensuring targeted distribution at active sites. This review highlights recent advancements in functional nanomaterials for drug delivery systems, focusing on those that have demonstrated therapeutic efficacy in human studies. It provides insights into nanocarriers and drug release mechanisms based on both in vitro and in vivo results. Additionally, it explores the advantages and limitations of various nanomaterial types, including polymeric, lipid-based, and inorganic-based systems. Drug delivery ; Nanotechnology ; Risk analysis (engineering) ; Computer science ; Engineering ethics ; Engineering ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications
Authors: Wolfgang Augustin | L. F. Melo | D.I. Wilson
Source: Heat and Mass Transfer (article, 2025-08-01)
Field: Materials Science — Biomaterials

Towards a common taxonomy for heat exchanger fouling Abstract A literature search on the term ‘fouling’ shows that it arises in several, very different, contexts. In process engineering, fouling often refers to the loss in heat exchanger performance resulting from the deposition and/or growth of unwanted layers of material at the heat transfer surface. In 1978 Epstein (Epstein In: Proceedings of the 6th International Heat Transfer Conference (held in 1978). Hemisphere Publishing, New York, 6:701–732, 1981) proposed a characterisation of fouling processes in heat transfer according to the dominant formation mechanism, which was accompanied by a careful classification of terms to describe the different feature. This resulted in Epstein’s seminal paper on the 5 × 5 fouling matrix (Epstein in Heat Transf Eng 4:43–56, 1983). The subsequent 40 years of research in heat exchanger fouling and cleaning have introduced more terms and, on occasion, introduced some confusion in terminology. This is also evident in quantitative treatments of fouling, and recent conferences have featured helpful discussions of terminology for particular cases. There is a case for a systematic review of fouling taxonomy. We present a review of current and previous fouling taxonomies, both written and mathematical, and propose a modification of Epstein ’s matrix. We present a suggested formalisation which could be used as a ‘common language’ to guide understanding for future meetings and publications. Fouling ; Terminology ; Heat exchanger ; Confusion ; Heat transfer ; Computer science ; Process engineering ; Mechanical engineering ; Biochemical engineering ; Materials science ; Chemistry ; Thermodynamics ; Linguistics ; Engineering ; Physics ; Philosophy Calcium Carbonate Crystallization and Inhibition ; Membrane Separation Technologies ; Electrohydrodynamics and Fluid Dynamics
Authors: Tuan Anh Nguyen | Huy Thanh Dang | Thi Thu Trang Bui
Source: Research Square (preprint, 2025-09-24)
Field: Materials Science — Polymers and Plastics

AI-Guided Design of Multifunctional Epoxy Hybrid Nanocomposites with MWCNTs– Nanoclay Networks for Next-Generation Fire-Safe and Self-Sensing Coatings Nanocomposite ; Limiting oxygen index ; Flexural strength ; Ultimate tensile strength ; Epoxy ; Thermal conductivity ; Durability ; Modulus ; Response surface methodology Conducting polymers and applications ; Polymer composites and self-healing ; Polymer Nanocomposites and Properties
Authors: D. K. S. Lekshmi | Arsha S Nair | A. Jayakrishnan | Sandhya Karakkadparambil Sankaran
Source: Research Square (preprint, 2025-02-03)
Field: Materials Science — Biomaterials

In silico analysis of doxorubicin analogues conjugated to polysorbate 80 for sustained and targeted delivery to the brain Doxorubicin ; In silico ; Pharmacology ; Conjugated system ; Chemistry ; Polysorbate ; Medicine ; Internal medicine ; Organic chemistry ; Chemotherapy ; Biochemistry Nanoparticle-Based Drug Delivery ; Radiopharmaceutical Chemistry and Applications ; Supramolecular Chemistry and Complexes
Authors: Peipei Gao | Wenlong Li | Xiangyu Shi | xinai zhang | Xiaowei Huang | Jiyong Shi | Xiaobo Zou
Source: Journal of the Science of Food and Agriculture (article, 2025-12-23)
Field: Chemistry — Analytical Chemistry

Non‐destructive beef adulteration detection using hyperspectral imaging and independent component analysis This tissue surface feature-based approach provides a rapid, accurate and non-destructive method for meat adulteration detection, offering significant potential for industrial implementation, particularly suited for high-throughput screening in meat processing facilities and quality assurance operations. © 2025 Society of Chemical Industry. Hyperspectral imaging ; Independent component analysis ; Quality assurance ; Pattern recognition (psychology) ; Component (thermodynamics) ; Quality (philosophy) Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Edible Oils Quality and Analysis
Authors: Morten Engsvang | Jonas Elm
Source: ChemRxiv (preprint, 2025-02-19)
Field: Chemistry — Inorganic Chemistry

Iodine in the Atmosphere II: Cluster Formation Potential of Iodine Oxyacids and Iodine Oxides Iodine-driven nucleation is thought to be a significant source of new particle formation, especially in marine and polar regions. Despite numerous studies, the mechanism is still not fully understood. To shed further light on this, we apply ZORA-DLPNO-CCSD(T_0)/TZVPP//ωB97X-D3BJ/aug-cc-pVTZ-PP to calculate the thermochemistry of iodine-containing clusters up to tetramers, and simulate the cluster formation potential for several nucleation paths using the atmospheric cluster dynamics code (ACDC). We find that iodine oxyacid--amine nucleation can be competitive with sulfuric acid--amine nucleation if iodic acid is present in a 10:1 ratio compared to sulfuric acid. Therefore, the importance of the iodine-driven pathway is regionally dependent. Likewise, we find that increasing the relative humidity from 34% to 73% only changes the cluster formation potential by a factor of 2. Nucleation pathways consisting of only iodic and iodous acid are unable to explain the relative nucleation rates previously observed in experiments. In contrast, the simultaneous nucleation of iodine oxides, assisted by iodine oxyacids, is better able to describe the trend. This indicates that a nucleation pathway starting with iodine oxides is more likely to be able to explain observed particle numbers. However, this current model does not include all the hydrates of the clusters and does not account for the hydrolysis reactions of the iodine oxides. This would need to be incorporated in future studies. Iodine ; Atmosphere (unit) ; Cluster (spacecraft) ; Chemistry ; Iodine compounds ; Inorganic chemistry ; Physics ; Meteorology ; Organic chemistry ; Computer science ; Operating system Radioactive element chemistry and processing
Authors: I Gusti Ngurah Sentana Putra | Kusman Sadik | Agus Mohamad Soleh | Cici Suhaeni
Source: JIPI (Jurnal Ilmiah Penelitian dan Pembelajaran Informatika) (article, 2025-08-04)
Field: Chemistry — Inorganic Chemistry

DETECTION OF ADULTERATION IN COCONUT MILK USING CUCKOO SEARCH-OPTIMIZED XGBOOST ON HIGH-DIMENSIONAL FTIR SPECTRAL DATA Coconut milk adulteration is an important issue because it can reduce food quality and endanger consumers. This study aims to develop a rapid and accurate detection method for coconut milk adulteration using a combination of FTIR spectroscopy technology and the XGBoost machine learning algorithm optimized with the Cuckoo Search Algorithm (CSA). FTIR spectral data from traditional and instant coconut milk samples were analyzed using Standard Normal Variate (SNV) and Savitzky-Golay (SG) preprocessing to reduce noise and clarify spectral features. The XGBoost model was then optimized through CSA with hyperparameter tuning. The results showed that the combination of SNV+SG preprocessing increased the model accuracy by 84.44%, with a precision of 92.73% and an F1-score of 79.94%. In addition, CSA optimization provided a 19.7% increase in accuracy compared to the model without tuning. These findings prove the effectiveness of the CSA-XGBoost approach in analyzing high-dimensional spectral data and is a potential solution in efficiently detecting the authenticity of coconut milk. In conclusion, this approach has the potential to be widely applied to test the authenticity of other food products quickly, non-destructively and accurately. Adulterant ; Cuckoo search ; Preprocessor ; Fourier transform infrared spectroscopy ; Hyperparameter ; Data pre-processing Coconut Research and Applications ; Identification and Quantification in Food ; Food Chemistry and Fat Analysis
Authors: Neetu Goel | Sarwan Mudgil | Rishabh Kasnia | Sunaina Demiwal | Bhupender Nehra
Source: Pharmaceutical Fronts (article, 2025-11-21)
Field: Chemistry — Organic Chemistry

Oxazole Analogues as Potential Therapeutic Agents: A Comprehensive Review Oxazole, a five-membered heterocyclic motif composed of three carbon atoms, one oxygen atom, and one nitrogen atom with one carbon atom between the oxygen and nitrogen atoms, has attained remarkable notice in medicinal chemistry because of its diverse and potent biological effects. The unique structural features of oxazole make it a valuable scaffold for the generation of novel therapeutic agents. Over the years, oxazole derivatives have demonstrated a wide range of therapeutic actions, including anti-inflammatory, antitumor, antidepressant, analgesic, antidiabetic, diuretic, antibacterial, and anticonvulsant effects. These biological activities make them promising candidates for the treatment of various diseases. As a result, there has been an increasing interest in synthesizing new oxazole-based compounds with enhanced efficacy and selectivity for therapeutic applications. The present review aimed to provide a comprehensive overview of the chemical characteristics of oxazole and its congeners, highlighting their biological roles and potential for drug development. In addition, structure–activity relationship analysis explored the key substituents that favor the pharmacological potential against a range of clinical disorders. By consolidating current knowledge on the therapeutic potential of oxazole, this review seeks to stimulate further research and innovation in the pharmaceutical industry, material science, and academia, with the goal of addressing unmet medical needs. Oxazole ; Drug ; Drug discovery ; Biological activity ; Nitrogen atom ; Notice Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds ; Biochemical and Molecular Research
Authors: Ivaylo H. Katzarov
Source: Metals (article, 2025-06-13)
Field: Materials Science — Metals and Alloys

Multiscale Modeling and Analysis of Hydrogen-Enhanced Decohesion Across Block Boundaries in Low-Carbon Lath Martensite Low-carbon lath martensite is highly susceptible to hydrogen embrittlement due to the presence of a high density of lath/block boundaries. In this study, I employ a continuum decohesion model to investigate the effects of varying hydrogen concentrations and tensile loads on the cohesive strength of low- and high-angle block boundaries. The thermodynamic properties of the cohesive zone are described using excess variables, which establish a link between atomistic energy calculations and the continuum model for gradual decohesion at a grain boundary. The aim of this study is to develop an in-depth understanding of how hydrogen affects the cohesive strength of block boundaries in a lath martensitic structure by integrating continuum and atomistic computational modeling and to apply the resulting insights to investigate the effects of varying hydrogen concentrations and tensile loads on interface decohesion. I incorporate hydrogen mobility and segregation at low- and high-angle twist boundaries in body-centered cubic (bcc) Fe to quantify the hydrogen-induced effects on progressive decohesion under tensile stress. A constant hydrogen flux through the free surfaces of a bicrystal containing a block boundary is imposed to simulate realistic boundary conditions. The results of the simulations show that, in the presence of hydrogen flux, separation across the block boundaries occurs at a tensile load significantly lower than the critical stress required for rupture in a hydrogen-free lath martensitic structure. Lath ; Martensite ; Materials science ; Block (permutation group theory) ; Carbon fibers ; Hydrogen ; Metallurgy ; Composite material ; Microstructure ; Chemistry ; Geometry ; Mathematics ; Composite number Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels ; Corrosion Behavior and Inhibition
Authors: Rahulkumar D. Rahane Rahane | Ms. Snehal Baneshwar Shirke | Prasad Kadam | Mr. Yogesh Jagannath Musale | Ms. Akshada Sanjay Tandale | Miss. Pratiksha Ashok Nimase | Prof. Jagdish Vilas Sable
Source: International Journal of Environmental Sciences (article, 2025-07-17)
Field: Chemistry — Organic Chemistry

Synthesis and characterization of Thieno[3,2-d]pyrimidine Derivatives for Antimicrobials activity Abstract: Objectives: To synthesize and characterize novel thieno[3,2-d]pyrimidine derivatives as potential antimicrobial agents targeting DNA gyrase to address the critical clinical challenge of multidrug-resistant bacterial infections. Methods: Ten thieno[3,2-d]pyrimidine derivatives (S1-S10) were synthesized through nucleophilic substitution at the 2-position using N-benzylamine with diverse acyl and sulfonyl substituents. Compounds were characterized by FTIR, ¹H NMR, ¹³C NMR, and mass spectrometry. Molecular docking was performed using GeinDock Suite v1.0 against DNA gyrase B subunit (PDB ID: 1AJ6). Drug-likeness, ADME properties, and toxicity profiles were evaluated using ForceADME and Geintox-II platforms. Results: All compounds were successfully synthesized with yields ranging 63.4-72.8%. Three compounds demonstrated exceptional binding affinities: S5 (-8.2 kcal/mol), S8 (-8.2 kcal/mol), and S9 (-8.1 kcal/mol), significantly higher than other derivatives (range: -6.8 to -7.9 kcal/mol). Key binding interactions involved THR165, ASN46, and hydrophobic residues ILE78/PRO79. All compounds violated Lipinski's Rule with molecular weights 382-458 g/mol and showed low gastrointestinal absorption. Toxicity analysis revealed LD50 values of 1001-2018 mg/kg (class 4-5). Conclusion: The study identifies three potent DNA gyrase inhibitors with strong clinical potential for treating resistant bacterial infections. Despite ADME limitations requiring optimization, these novel scaffolds represent promising lead compounds for antimicrobial drug development, warranting immediate in vivo efficacy studies and structural modifications for future clinical translation. Antimicrobial ; Pyrimidine ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactions of Organic Compounds