jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Varvara Voinarovska | Rocío Mercado | Mikhail Kabeshov | Samuel Genheden
Source: ChemRxiv (article, 2026-04-13)
Field: Materials Science — Materials Chemistry

Do humans and large language models agree on the quality of synthesis plans? Large language models (LLMs) have seen a widespread adoption in all spheres of science including chemistry and cheminformatics. Nevertheless, our knowledge of how they operate is limited, giving rise to exploration of their capabilities in different areas of science and different operation modes. Here, we investigated whether LLMs could mimic human experts on the challenging task of assessing retrosynthetic path feasibility in routes generated by a popular computer-aided synthesis planning tool (AiZynthFinder). We evaluated the agreement between LLMs and expert chemists on holistic evaluations of the proposed routes as well as the individual chemical reactions in them. We used four frontier LLMs (Claude Sonnet 4.5, GPT-4.1, GPT-o3, and Gemini 2.5 Pro) and employed 17 expert chemists to grade 50 retrosynthetic paths. We found out that when instructed with clear possible categories for the evaluation of a given reaction in a retrosynthetic tree, human experts tend to converge in their opinions. Another important finding was that Gemini 2.5 Pro performs remarkably well out of all the LLMs explored, GPT-o3 tends to be more pessimistic, and Claude and GPT-4.1 tend to be overly optimistic when compared to the majority vote of human experts. Retrosynthetic analysis ; Quality (philosophy) ; Task (project management) ; Expert system ; Frontier Machine Learning in Materials Science ; Language and cultural evolution ; Chemistry and Chemical Engineering
Authors: Cristian Padilha Fontoura | Amanda Poletto Santi | Wellington Vieira de Souza | Mariana Roesch-Ely | Cesar Aguzzoli
Source: ACS Omega (article, 2026-03-03)
Field: Materials Science — Biomaterials

Synthesis of Iron(II,III) Oxide–Titanium Core–Shell Particles via Magnetron Sputtering for Magnetoactive Elastomers Magnetoactive elastomers (MAEs) and magnetorheological elastomers (MREs) are widely explored for vibration damping, soft robotics, and biomimetic applications. Conventional ferromagnetic fillers such as iron (Fe) and its ferrimagnetic oxides (Fe<sub>3</sub>O<sub>4</sub>, Fe<sub>2</sub>O<sub>3</sub>) provide effective magnetic actuation but suffer from low corrosion resistance and limited biocompatibility. While poly-(dimethylsiloxane) (PDMS) offers excellent biocompatibility, its integration with bare Fe/Fe<sub>3</sub>O<sub>4</sub> particles remains challenging. In this work, we present a surface-engineering strategy to overcome these limitations by synthesizing Fe<sub>3</sub>O<sub>4</sub>@Ti core-shell particles via magnetron sputtering. The titanium shell improves chemical stability and surface compatibility, enabling better dispersion and performance within the PDMS matrix for magnetoactive applications. Elastomer ; Magnetorheological elastomer ; Dispersion (optics) ; Sputter deposition ; Magnetorheological fluid ; Cavity magnetron ; Ferrimagnetism ; Corrosion ; Ferromagnetism Nanoparticle-Based Drug Delivery ; Iron oxide chemistry and applications ; Electromagnetic wave absorption materials
Authors: Mahsa Javan | Deniz Ajabi Zareian | Solmaz Mojarad-Jabali
Source: International Journal of Nanomedicine (article, 2026-04-01)
Field: Materials Science — Biomaterials

Deep Tumor Penetration Using Nanoparticle Delivery Systems: Programmed Design Strategies and Emerging Evaluation Platforms Abstract: The complex architecture of solid tumors, including dense extracellular matrix and abnormal vasculature, impedes effective nanoparticle (NP) delivery. Conventional NPs often fail to penetrate deeply due to their fixed size, rapid clearance, and poor tumor retention. Unlike previous reviews that focus solely on physicochemical properties, this article critically evaluates “programmed” delivery strategies that dynamically adapt to physiological barriers. Size-transformable nanocarriers offer a promising solution by remaining large during circulation to exploit the enhanced permeability and retention (EPR) effect, then shrinking in response to tumor-specific stimuli (eg, low pH, high glutathione, or enzymatic activity), thereby improving tumor penetration and drug release This review highlights recent advances in overcoming these obstacles, with a focus on programmed delivery strategies NPs with a size-switching technique degrade upon reaching the tumor site, allowing for deeper penetration. Surface modification enhances interactions with the tumor microenvironment (TME), whereas ligands improve target selectivity and tumor cell uptake, and altering the NP form improves their delivery and distribution within tumors. Uniquely, the review bridges the gap between design and evaluation by discussing emerging experimental platforms such as 3D tumor models and microfluidic chips. Finally, it examines the growing role of artificial intelligence (AI) and in silico modeling in optimizing NP design, offering insights into precision nanomedicine. Keywords: nanoparticle, tumor penetration, drug delivery, tumor microenvironment, smart systems Nanoparticle ; Penetration (warfare) ; Nanomedicine ; Nanotoxicology ; Drug delivery Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Inhalation and Respiratory Drug Delivery
Authors: Hyun Jae Lee | Ryuma Niiyama
Source: Advanced Engineering Materials (article, 2026-01-31)
Field: Chemistry — Organic Chemistry

Inflammatory Response‐Inspired Thermochromic Shield for Pneumatic Structures An instant color‐changing shield was devised for pneumatic structures. The inspiration from the inflammatory response of the human immune system led to the fabrication of a rapid damage‐detecting and instant repairing system using an exothermal reaction between anhydrous sodium acetate and water. With the addition of a thermochromic pigment, this exothermal behavior was converted into a thermochromic reaction. A mixture of anhydrous sodium acetate and thermochromic solution consisting of water and the thermochromic pigment was quantitatively analyzed for colorimetric and thermographic variations with multiple mixing ratios. Compressive strength using gradually formed sodium acetate trihydrate was measured and evaluated based on the quantity of the thermochromic solution contacted with anhydrous sodium acetate. An X‐ray diffractogram analysis was utilized for the elucidation of the chemical transition from anhydrous sodium acetate powder to aggregated sodium acetate trihydrate particles, which leads to the development of a rigid protective layer for inflatable structures. For a thermochromic shield, a combination of the thermochromic solution and anhydrous sodium acetate powder was prepared in the form of a three‐layered attachable patch and tested with a pneumatically inflatable part. We believe that the adoption of the exothermic and thermochromic reactions for the damage‐detecting and instant repairing system would be able to contribute to further applications for pneumatic structures. Thermochromism ; Anhydrous ; Sodium acetate ; Exothermic reaction ; Sodium ; Sodium oxide ; Hydroquinone Polydiacetylene-based materials and applications ; Thermography and Photoacoustic Techniques ; Photochromic and Fluorescence Chemistry
Authors: Yifan Qi | Shuwen Yan | Jianrong Chai | Tao Wang | Yang Wang
Source: Chemosensors (article, 2026-04-13)
Field: Chemistry — Analytical Chemistry

Sensor Technologies in Medicine–Food Homology: A Comprehensive Review Medicine–food homology (MFH) substances, which possess both medicinal and edible properties, have garnered widespread attention in the global health context of the new era. The MFH industry has experienced explosive growth and has gradually become a key supporting aspect of TCM modernization. However, due to the pollution of the modern environment, the content of pollutants in MFH products has been increasing, raising concerns regarding quality, safety, and efficacy control. Traditional quality-analysis technologies struggle to meet the needs of rapid on-site detection because of their dependence on large instruments and the complexity of operation. This dilemma has propelled advances in sensor technology. With its advantages of high sensitivity, real-time detection, and portability, sensor technology has become a key technical support for quality control and supervision in the field of MFH. In this review, we comprehensively categorize the mainstream sensor types used for analysis in the field of MFH, including intelligent sensors, optics, electrochemistry, biosensors, etc. This review outlines their research status, elaborates on their primary application directions and corresponding core technologies, discusses current challenges (including stability, interference, and cost), and presents future perspectives. Overall, sensor-based technologies offer a promising and scalable solution for the quality control of MFH products, addressing critical challenges such as stability, interference, and cost. With ongoing advances in intelligent sensing, optics, electrochemistry, and biosensing platforms, these methods are poised to play an increasingly vital role in ensuring the safety, efficacy, and quality consistency of MFH products amid growing environmental pressures. Context (archaeology) ; Dilemma ; Emerging technologies ; Key (lock) ; Quality (philosophy) ; Field (mathematics) ; Consistency (knowledge bases) Spectroscopy and Chemometric Analyses ; Electrochemical sensors and biosensors ; Dye analysis and toxicity
Authors: M. Vignolo
Source: Microwave (article, 2026-01-31)
Field: Materials Science — Polymers and Plastics

Microwave-Assisted Processing of Advanced Materials: A Comprehensive Review of CNR-SCITEC Genova Developments Microwave-assisted heating (MWH) has established itself as a transformative and energy-efficient paradigm for advanced materials processing. This review provides a comprehensive overview of the advances achieved at the CNR-SCITEC laboratories in Genoa. In this context, a customized microwave platform has been strategically employed for the synthesis, sintering, foaming, and melting of diverse inorganic, organic, and hybrid systems. The spectrum of materials investigated includes superconducting magnesium diboride (MgB2), hydroxyapatite-based scaffolds, polyethylene components obtained via microwave-assisted rotational molding, cork-based sound-adsorbing composites, recycled expanded polystyrene (rEPS) panels, and polyvinylidene fluoride (PVDF) piezoelectric films. Across the case studies, MWH demonstrated a superior capacity for reducing energy consumption and processing times while maintaining—or even enhancing—the target functional properties. Furthermore, this work evaluates the technological maturity and emerging market opportunities of microwave-based processing, positioning it as a key and sustainable platform for next-generation materials development. Expanded polystyrene ; Polyvinylidene fluoride ; Key (lock) ; Work (physics) ; Energy consumption ; Maturity (psychological) Polymer Foaming and Composites ; Magnesium Oxide Properties and Applications ; Advanced ceramic materials synthesis
Authors: Hinata Sudo | Yoshiki Hasukawa | Rensuke Koiwai | Fernando Garcia Escober | Shun Nishimura | Lauren Takahashi | Keisuke Takahashi
Source: Catalysis Science & Technology (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Importance of Consistent and Well-Dispersed Catalyst Datasets for Machine Learning in Oxidative Coupling of Methane The role of highly uniform, diverse experimental data in catalyst informatics is examined using an oxidative coupling of methane dataset measured by a single researcher under consistent devices and conditions.... Catalysis ; Oxidative coupling of methane ; Methane ; Coupling (piping) ; Informatics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; CO2 Reduction Techniques and Catalysts
Authors: Yunwei Lin | Kaiyuan Peng | Z. H. Xu | Haihong Huang
Source: Polymer Composites (article, 2026-01-28)
Field: Materials Science — Polymers and Plastics

Reinforcing Shape Memory Polymers With Reclaimed Carbon Fibers: Toward Sustainable and Functional Smart Composites ABSTRACT Recycled carbon fibers (rCFs), typically recovered in short and randomly oriented forms, are often limited to downgraded applications with reduced commercial value. Here, we demonstrate their effective upcycling into shape memory polymers (SMPs) with enhanced multifunctional performance. SMP composites containing rCFs of varying lengths (0.5 and 4 mm) and loadings (0–3 wt.%) were systematically investigated under tensile test, thermal radiation, hot‐water, and electro‐activation. rCFs significantly improved mechanical properties, with 4 mm fibers yielding the highest strength and modulus. At 2 wt.% loading, rCFs accelerated heating to T g (≈52°C) from 0.15°C/s to 0.52°C/s, reducing full‐recovery time from ~240 to ~100 s. Increasing the loading to 3 wt.% yielded a more uniform temperature distribution, albeit with a slightly reduced heating rate (0.45°C/s). Hot‐water activation enabled complete recovery within 10 s for all samples, whereas electro‐activation exhibited a pronounced length effect, such that only 4 mm rCFs formed conductive networks enabling full recovery within 20 s. These findings establish a sustainable strategy for transforming rCFs into high‐value, multi‐responsive SMP actuators, highlighting their potential in advanced smart materials and sustainable manufacturing. Shape-memory polymer ; Ultimate tensile strength ; Polymer ; Carbon fibers ; Thermal ; Smart polymer Polymer composites and self-healing ; Smart Materials for Construction ; Advanced Materials and Mechanics
Authors: Oleksandr Wondra | Eleonora Ornati | Nico Bruns | Annette Andrieu-Brunsen
Source: Macromolecules (article, 2026-01-30)
Field: Materials Science — Surfaces, Coatings and Films

Varying Monomer Charge in SI-bioATRP Polymer Grafting from Mesoporous Silica Polymer functionalization of mesoporous materials is crucial for a range of technologies including separation and sensing. In this study, we investigate the influence of monomer charge on enzyme-catalyzed polymerizations in mesoporous silica particles. Specifically, we copolymerize various charged monomers, such as potassium 3-sulfopropyl methacrylate (KSPMA), [2-(methacryloyloxy)ethyl]trimethylammonium chloride (METAC), 2-hydroxyethyl methacrylate phosphate (MEP), and 2-(dimethylamino)ethyl methacrylate (DMAEMA), with the positively charged fluorescent comonomer rhodamine-hydroxyethyl methacrylate (RhoB-HEMA), using enzyme-catalyzed surface-initiated atom transfer radical polymerization (SI-bioATRP). The polymerizations were performed in mesoporous spherical silica particles with average pore diameters of 23, 21, 17, and 12 nm using hemoglobin (Hb) as the catalyst. By adjusting the ratio of the fluorescent comonomer RhoB-HEMA to the charged monomers, the amount of the fluorescent comonomer in the polymers can be varied. Size-restricted accessibility of hemoglobin and small molecules, such as monomers to mesopores, especially when the pore neck diameter was smaller than the size of the protein, led to polymer formation mostly in the outer regions of the particles. Larger mesopores led to a homogeneous distribution of copolymers throughout the particles and to a higher overall polymer content within the mesoporous structures. These findings provide insights into the possibilities of functionalizing silica mesopores with polyelectrolytes via enzymatic SI-bioATRP, while the fluorescent comonomer enabled direct visualization of the copolymers by fluorescence microscopy. We anticipate that this approach will further advance the field of polymerization in confined nanoporous environments. Comonomer ; Mesoporous silica ; Polymerization ; Mesoporous material ; Methacrylate ; Polymer ; Copolymer Polymer Surface Interaction Studies ; Diatoms and Algae Research ; Mesoporous Materials and Catalysis
Authors: Rajat Saxena Saxena | Neha Verma
Source: Journal of Pharmacology Genetics and Molecular Biology (article, 2026-04-09)
Field: Materials Science — Biomaterials

&lt;b&gt;Hybrid Nanocomposites in Pharmacology: Multifunctional Platforms for Cancer and Inflammatory Disorders&lt;/b&gt; Hybrid nanocomposites have emerged as one of the most versatile and multifunctional platforms in modern pharmacology, offering unique opportunities to tackle the complex pathophysiology of cancer and inflammatory disorders. By integrating two or more organic, inorganic, polymeric, lipidic, or biological components into a single nanosystem, hybrid nanocomposites enable synergistic enhancements in drug loading, targeting precision, responsiveness to physiological stimuli, and therapeutic efficacy. Their ability to combine structural stability with dynamic functional properties makes them especially valuable in overcoming traditional treatment barriers such as multidrug resistance, uncontrolled inflammation, off-target toxicity, and limited bioavailability. Recent advancements in fabrication techniques—including chemical synthesis, microfluidic engineering, physical assembly methods, and green bioinspired strategies—have further expanded the design flexibility and clinical potential of these nanoplatforms. Hybrid nanocomposites are now being explored for targeted drug delivery, multimodal combination therapy, imaging-guided theranostics, immunomodulation, antioxidative therapy, and tissue regeneration. Despite their promise, challenges related to large-scale manufacturing, reproducibility, regulatory validation, and long-term safety still impede clinical translation. This review provides a comprehensive overview of the fundamentals, fabrication strategies, therapeutic applications, pharmacokinetics, and future opportunities of hybrid nanocomposites, emphasizing their transformative potential in next-generation cancer and inflammation management. Flexibility (engineering) ; Cancer ; Drug delivery ; Drug ; Targeted drug delivery ; Cancer treatment ; Cancer therapy ; Therapeutic modalities Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Laiba Qamar | Ambar Riaz | Usman Ibrahim | Faiza Yousaf | Farwa Afzal | Ghulam Dastgir | Muhammad Ajmal* Azmat Islam   Shaista Khalid | Shan Ul Haq | Nimra Naz | Iftekhar Majeed
Source: Scholars Academic Journal of Biosciences (article, 2026-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chemical Synthesis, Surface Engineering, and Chemically Tailored Metal Oxide Nanoparticles for Next-Generation High-Performance Energy Storage Devices The accelerating demand for high-performance energy storage systems has exposed critical limitations in conventional electrode materials, particularly in terms of low electrical conductivity, structural instability, and limited cycling durability of metal oxide-based nanostructures. Despite extensive progress, existing approaches often treat synthesis, surface engineering, and chemical modification as isolated strategies, resulting in suboptimal performance and poor scalability. This study addresses this gap by presenting an integrated framework that combines controlled chemical synthesis with advanced surface engineering and precise chemical tailoring of metal oxide nanoparticles. A hybrid methodological approach is adopted, incorporating experimental synthesis routes alongside critical analysis of recent advancements to establish robust structure–property relationships. The findings demonstrate that synergistic tuning of particle morphology, surface chemistry, and defect structures significantly enhances electrochemical behavior, leading to improved specific capacitance, higher energy and power densities, and superior long-term cycling stability. Furthermore, the incorporation of engineered surface functionalities facilitates efficient charge transfer and ion diffusion, overcoming intrinsic material limitations. The proposed strategy also highlights pathways toward scalable and cost-effective fabrication, addressing key barriers to industrial adoption. These insights position chemically tailored metal oxide nanoparticles as promising candidates for next-generation energy storage technologies, with direct implications for electric vehicles, grid-scale energy systems, and high-performance supercapacitors. Energy storage ; Oxide ; Surface modification ; Nanoparticle ; Electrochemistry ; Electrode ; Chemical energy ; Chemical process Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Anodic Oxide Films and Nanostructures
Authors: Mengran Chen | Heng Liu | Xuefei Zhang | Shun Wan | Zhe Tang | Dapeng Xie | Zheng Liu | Hongqing Zhou | Peng‐an Zong
Source: Advanced Functional Materials (article, 2026-01-30)
Field: Materials Science — Polymers and Plastics

Interfacial Molecular Ordering of PANI/MWCNT for Hazard and Vital Biophysical Signal Monitoring ABSTRACT Next‐generation rescue technologies demand flexible, self‐powered sensors capable of simultaneously monitoring multiple hazards and vital signs in demanding field conditions. This study pioneers interfacial molecular ordering in polyaniline/multi‐walled carbon nanotube (PANI/MWCNT) composites via pulsed electrochemical polymerization, overcoming the limited interfacial control and random polymer dispersion of conventional PANI/CNT systems. By templating PANI growth on MWCNT bundles, we engineer a hierarchical “crystalline–quasi‐crystalline–amorphous” structure, where a ∼2 nm quasi‐crystalline PANI interlayer—stabilized by π–π stacking and van der Waals forces—enables directional carrier transport (carrier mobility increased by 133%, power factor sextupled). This atomic‐level ordering unlocks unprecedented multi‐mode sensing capabilities: (1) hazard monitoring with Nernstian pH response (59.35 mV pH −1 ) and ultrafast NH 3 detection (0.81 s @ 5 ppm), based on reversible doping and depletion‐layer modulation; (2) biophysical tracking via Seebeck‐driven temperature/respiration sensing and pressure‐responsive joint/facial/vocal monitoring. Integrated into wearable firefighting gear, the composite simultaneously maps chemical threats, ambient temperature, and vital signs for triggering an alert. This interfacial engineering strategy redefines multifunctional sensing platforms for extreme‐environment rescue operations. Carbon nanotube ; van der Waals force ; Stacking ; Dispersion (optics) ; Wearable computer ; Firefighting ; Tracking (education) ; Ultrashort pulse ; SIGNAL (programming language) ; Nanocomposite Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Covalent Organic Framework Applications