jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ahmed Mohamed | Donald P. Visco | Karl Breimaier | David M. Bastidas
Source: ACS Omega (article, 2025-01-15)
Field: Chemistry — Physical and Theoretical Chemistry

Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures Compounds possessing a small highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap (<i>E</i> <sub>gap</sub>) are highly desirable due to their instability and reactivity, making them useful for a wide range of applications. However, the search for new organic compounds with a low <i>E</i> <sub>gap</sub> is an expensive endeavor due to the exponentially increasing pool of virtual compounds. Accordingly, in this study, atomic Signatures were utilized as molecular descriptors to investigate the correlation between the molecular structure and the B3LYP-computed <i>E</i> <sub>gap</sub>, thus aiding in the development of a quantitative structure-property relationship (QSPR). An easy-to-use robust model was constructed using forward-stepping multilinear regression with leave-one-out cross validation, resulting in a regression coefficient (<i>r</i> <sup>2</sup>) of 0.86 and a predictability (<i>q</i> <sup>2</sup>) of 0.76. The use of atomic Signatures as molecular descriptors successfully inferred correlations between different structural motifs and <i>E</i> <sub>gap</sub>. The atomic fragments containing π-bonds in various aromatic compounds were found to be the most significant atomic Signatures, explaining nearly 50% of the variance in the data, with regression coefficients that decreased <i>E</i> <sub>gap</sub>. This is attributed to π-electron delocalization, making this molecular fragment a reactive site in a molecule. Finally, an external test set was used to further evaluate the model's predictive performance. The developed QSPR can be utilized as a reliable initial screening tool to identify potential candidates possessing low <i>E</i> <sub>gap</sub> values. HOMO/LUMO ; Molecular descriptor ; Quantitative structure–activity relationship ; Chemistry ; Molecular orbital ; Computational chemistry ; Chemical physics ; Molecular dynamics ; Molecule ; Stereochemistry ; Organic chemistry Crystallography and molecular interactions ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Zhen Yang | Yuanyang Song | Hui Chen | Dongze Li | Liang Chen | Weimin Zhang | Lianzhou Jiang | Zhaoxian Huang | Wanli Zhang
Source: Comprehensive Reviews in Food Science and Food Safety (review, 2025-03-01)
Field: Materials Science — Materials Chemistry

Pickering emulsions stabilized by soybean protein–based nanoparticles: A review of formulation, characterization, and food‐grade applications Pickering emulsions (PEs) have attracted considerable interest as platforms for encapsulating and controlling the release of bioactive compounds. Recent studies emphasize the potential of soybean protein nanoparticles to improve PE-based carriers, enhancing the stability and bioavailability of these compounds through unique self-assembly behaviors. This review analyzes recent advancements in the use of soybean protein nanoparticle-stabilized PEs as carriers for bioactive compounds. Various fabrication techniques, including physical, chemical, and biological methods, are explored. The effectiveness of soybean protein nanoparticles, both individually and in combination with polysaccharides or polyphenols, is evaluated, highlighting their roles in stabilizing PEs and enhancing functionality. Findings indicate that soybean protein nanoparticles are effective stabilizers for a wide range of PE structures, including oil-in-water, water-in-oil, high internal phase PEs, and Pickering emulgels. Fabrication methods, properties of Pickering particles, processing parameters, and formulations significantly influence the interfacial behavior, structure, and functionality of PEs. Fabrication methods, properties of Pickering particles, processing parameters, and formulations significantly influence the interfacial behavior, structure, and functionality of PEs. Additionally, innovative applications and future developments of soybean protein-based Pickering nanoparticles are discussed, emphasizing plant-based substitutes and advanced materials. Despite extensive discussions on soybean protein-based PEs in various food forms, research into their techno-functional properties and flavor mechanisms remains limited. Pickering emulsion ; Nanoparticle ; Nanotechnology ; Materials science ; Soybean oil ; Chemistry ; Chemical engineering ; Food science ; Engineering Pickering emulsions and particle stabilization ; Proteins in Food Systems ; African Botany and Ecology Studies
Authors: Norma Mallegni | Francesca Cicogna | Elisa Passaglia | Vito Gigante | Maria‐Beatrice Coltelli | Serena Coiai
Source: Compounds (article, 2025-02-03)
Field: Materials Science — Biomaterials

Natural Antioxidants: Advancing Stability and Performance in Sustainable Biobased and Biodegradable Plastics The depletion of fossil fuels and environmental concerns have driven the development of sustainable materials, including bio-based and biodegradable plastics, as alternatives to conventional plastics. Although these plastics aid in waste management and climate change mitigation, their vulnerability to oxidative degradation impacts their longevity, durability, and performance. Natural antioxidants such as tocopherols, flavonoids, and tannins, extracted from plants or agri-food waste, present a sustainable alternative to synthetic stabilizers by enhancing the oxidative thermal stability of polymers like poly(lactic acid) (PLA), poly(butylene succinate) (PBS), poly(butylene succinate-adipate) (PBSA), poly(butylene adipate-co-terephthalate) (PBAT), poly(hydroxyalkanoate) (PHA), and starch-based materials. This review highlights recent advances in bio-based plastics stabilized with natural antioxidants, their mechanisms of action, and their role in improving material properties for applications like packaging. Additionally, it explores their impact on recycling processes, advancements in composite production techniques, and future research directions. Bioplastics can achieve enhanced performance, reduce waste, and support a circular economy by incorporating natural antioxidants. Natural (archaeology) ; Biodegradation ; Biochemical engineering ; Materials science ; Polymer science ; Waste management ; Chemistry ; Engineering ; Organic chemistry ; Biology Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Phytochemicals and Antioxidant Activities
Authors: Ashish Singh Chauhan | Pallavi Chand | Tarun Parashar
Source: BIO Integration (article, 2025-01-01)
Field: Materials Science — Biomaterials

Lipid-based Nanoparticles: Strategy for Targeted Cancer Therapy Lipid-based Nanoparticles (LBNPs) have emerged as a transformative approach in cancer treatment, offering innovative drug delivery solutions that enhance therapeutic efficacy while minimizing adverse effects. By exploring the characterization, classification, synthesis, targeting strategies, and advantages of LBNPs, this study highlights how LBNPs have been used to overcome the limitations of traditional chemotherapy and improve patient outcomes. As nanotechnology revolutionizes cancer therapy, the emergence of LBNPs as a promising strategy for targeted drug delivery has led to optimism regarding the future of cancer treatment. This review extensively assesses the structure, categories, production methods, targeting strategies, benefits, and recent advancements in LBNPs for treating cancer. It also highlights current challenges and possible future directions. This review is aimed at providing a comprehensive understanding of LBNPs’ potential in cancer therapy. Liposomes, nanostructured lipid carriers, solid lipid nanoparticles, and lipid-polymer hybrid nanoparticles are all types of LBNPs, each with unique features of interest for cancer therapy. These particles can be synthesized through various procedures, such as bulk nanoprecipitation, solvent-based emulsification, or microfluidics. Passive targeting systems, active targeting systems, and responsive delivery platforms direct LBNPs to tumors. Consequently, LBNPs provide an improved drug release pattern that minimizes side effects while enhancing therapeutic efficacy. With the potential for combination therapy, LBNPs offer a hopeful future for cancer treatment. Continued research is expected to improve patient outcomes and overall quality of life in cancer care. Cancer therapy ; Targeted therapy ; Nanotechnology ; Cancer ; Medicine ; Internal medicine ; Materials science Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior
Authors: Magnus Strandgaard | Trond Linjordet | Hannes Kneiding | Arron L. Burnage | Ainara Nova | Jan H. Jensen | David Balcells
Source: JACS Au (article, 2025-04-23)
Field: Materials Science — Materials Chemistry

A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes Deep generative models yielding transition metal complexes (TMCs) remain scarce despite the key role of these compounds in industrial catalytic processes, anticancer therapies, and the energy transition. Compared to drug discovery within the chemical space of organic molecules, TMCs pose further challenges, including the encoding of chemical bonds of higher complexity and the need to optimize multiple properties. In this work, we developed a generative model for the inverse design of transition metal ligands and complexes, based on the junction tree variational autoencoder (JT-VAE). After implementing a SMILES-based encoding of the metal-ligand bonds, the model was trained with the tmQMg-L ligand library, allowing for the generation of thousands of novel, highly diverse monodentate (κ<sup>1</sup>) and bidentate (κ<sup>2</sup>) ligands, including imines, phosphines, and carbenes. Further, the generated ligands were labeled with two target properties reflecting the stability and electron density of the associated homoleptic iridium TMCs: the HOMO-LUMO gap (ϵ) and the charge of the metal center (<i>q</i> <sub>Ir</sub>). This data was used to implement a conditional model that generated ligands from a prompt, with the single- or dual-objective of optimizing either or both the ϵ and <i>q</i> <sub>Ir</sub> properties and allowing for chemical interpretation based on the optimization trajectories. The optimizations also had an impact on other chemical properties, including ligand dissociation energies and oxidative addition barriers. A similar model was implemented to condition ligand generation by solubility and steric bulk. Generative grammar ; Inverse ; Transition metal ; Generative model ; Transition (genetics) ; Chemistry ; Computer science ; Artificial intelligence ; Linguistics ; Philosophy ; Biochemistry ; Catalysis Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Asymmetric Hydrogenation and Catalysis
Authors: S. H. Younis | Mohammed Abdelmotallieb | Abdelaal S. A. Ahmed
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Facile synthesis of ZIF-8@GO composites for enhanced adsorption of cationic and anionic dyes from their aqueous solutions In this study, zeolitic imidazolate frameworks (ZIFs) and ZIF-8-graphene oxide (ZIF-8@<i>x</i>GO) composites were prepared at room temperature to be used as adsorbents for cationic (methylene blue (MB)) and anionic dyes (methyl orange (MO)) from their aqueous solutions. The structural characteristics confirmed the successful preparation of amorphous ZIF-8 and its ZIF-8@GO composites at room temperature. The BET surface area of the ZIF-8@0.5GO composite was estimated to be 286.22 m<sup>2</sup> g<sup>-1</sup>, with a mean pore diameter of 3.34 nm. The adsorption study confirmed that dye removal efficiency of ZIF-8 was significantly enhanced when blended with GO. The maximum removal efficiency of the ZIF-8@0.5GO composite was achieved within 60 min, and the removal percentages of MB and MO dyes were 95.2% and 94.6%, respectively. These values were close to those achieved by GO at 60 min (96.2% for MB and 96.3% for MO). The kinetic study confirmed that the adsorption data of MB onto GO, ZIF-8, and the ZIF-8@<i>x</i>GO composites fitted the non-linear pseudo-first-order kinetic model, while the adsorption of MO dye obeyed the non-linear pseudo-second-order kinetic model. Moreover, the adsorption isotherm study confirmed that the adsorption of both MB and MO dyes onto the ZIF-8 and its ZIF-8@<i>x</i>GO composites were fitted to the Langmuir model, which indicates a chemical adsorption process. The estimated maximum adsorption capacity of the ZIF-8@0.5GO composite towards MB and MO were 87.39 and 82.78 mg g<sup>-1</sup>, which are much higher than that achieved by pure ZIF-8 and very close to that obtained by pure GO. This indicates that our prepared ZIF-8@GO composites are comparable to pure GO. The thermodynamic study confirmed that adsorption of both the dyes onto the prepared materials is endothermic, spontaneous, and thermodynamically favorable. Cationic polymerization ; Aqueous solution ; Adsorption ; Graphene ; Imidazolate ; Oxide ; Zeolitic imidazolate framework ; Materials science ; Chemical engineering ; Chemistry ; Composite material ; Polymer chemistry ; Inorganic chemistry ; Metal-organic framework ; Organic chemistry ; Nanotechnology Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Advanced Nanomaterials in Catalysis
Authors: Xuelian Kang | Kaixin Jiang | Shengbo Ge | Kexin Wei | Yihui Zhou | Ben Bin Xu | Kui Wang | Xuehua Zhang
Source: ACS Nano (review, 2025-03-18)
Field: Materials Science — Materials Chemistry

Frontier in Advanced Luminescent Biomass Nanocomposites for Surface Anticounterfeiting Biomass-based luminescent nanocomposites have garnered significant attention due to their renewable, biocompatible, and environmentally sustainable characteristics for ensuring information encryption and security. Nanomaterials are central to this development, as their high surface area, tunable optical properties, and nanoscale structural advantages enable enhanced luminescent efficiency, stability, and adaptability in diverse conditions. This review delves into the principles of luminescence, focusing on the inherent bioluminescent properties of natural materials, the utilization of biomass as precursors for carbon dots (CDs) and aggregation-induced emission (AIE)-enhanced substances, and the structural and functional optimization of luminescent materials. The role of cellulose nanocrystals (CNC), lignin, and chitosan as key biomass-derived nanomaterials will be highlighted, alongside surface and interfacial engineering strategies that further improve material performance. Recent advancements in the synthesis of biomass carbon dots and their integration into luminescent anticounterfeiting systems are discussed in detail. Furthermore, the integration of advanced artificial intelligence (AI) technologies is explored, emphasizing their potential to revolutionize luminescent anticounterfeiting. Current challenges, including scalability, waste minimization, and performance optimization, are critically examined. Finally, the review outlines future research directions, including the application of AI-driven methodologies and the exploration of unconventional luminescent biomass materials, to accelerate the development of high-performance, eco-friendly anticounterfeiting solutions. Nanocomposite ; Frontier ; Biomass (ecology) ; Materials science ; Nanotechnology ; Luminescence ; Geography ; Ecology ; Optoelectronics ; Biology Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Luminescence and Fluorescent Materials
Authors: Yanling Wang | Xue Feng | Xiaodong Chen
Source: Advanced Materials (review, 2025-03-23)
Field: Materials Science — Biomaterials

Autonomous Bioelectronic Devices Based on Silk Fibroin The development of autonomous bioelectronic devices capable of dynamically adapting to changing biological environments represents a significant advancement in healthcare and wearable technologies. Such systems draw inspiration from the precision, adaptability, and self-regulation of biological processes, requiring materials with intrinsic versatility and seamless bio-integration to ensure biocompatibility and functionality over time. Silk fibroin (SF) derived from Bombyx mori cocoons, has emerged as an ideal biomaterial with a unique combination of biocompatibility, mechanical flexibility, and tunable biodegradability. Adding autonomous features into SF, including self-healing, shape-morphing, and controllable degradation, enables dynamic interactions with living tissues while minimizing immune responses and mechanical mismatches. Additionally, structural tunability and environmental sustainability of SF further reinforce its potential as a platform for adaptive implants, epidermal electronics, and intelligent textiles. This review explores recent progress in understanding the structure-property relationships of SF, its modification strategies, and its great potential for integration into advanced autonomous bioelectronic systems while addressing challenges related to scalability, reproducibility, and multifunctionality. Future opportunities, such as AI-assisted material design, scalable fabrication techniques, and the incorporation of wireless and personalized technologies, are also discussed, positioning SF as a key material in bridging the gap between biological systems and artificial technologies. Fibroin ; Nanotechnology ; Materials science ; Biocompatibility ; Flexibility (engineering) ; Wearable computer ; SILK ; Wearable technology ; Adaptability ; Bioelectronics ; Scalability ; Smart material ; Microscale chemistry ; Computer science ; Embedded system ; Biosensor Silk-based biomaterials and applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Ruihan Yan | Qianhui Lin | K.-I. You | Li Zhang | Ying Chen | Zan Huang | Xinxin Sheng
Source: Soft Science (article, 2025-01-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Construction strategies and recent advances of flexible EMI phase change composites With the continuous development of small and medium-sized electronic devices, which bring convenience to people’s lives, electromagnetic wave (EMW) pollution has emerged as a significant issue. The development of materials with electromagnetic interference (EMI) shielding capabilities for protection against harmful radiation plays a vital role. Currently, a wide range of multifunctional, lightweight EMI shielding materials have been created to address various environmental requirements. However, a single EMI shielding material has been difficult to meet the requirements of high-speed transmission of electromagnetic radiation of electronic equipment because when such devices operate at high speeds, they typically generate elevated temperatures, and excessive electromagnetic radiation further exacerbates heat accumulation, reducing both efficiency and lifespan. Therefore, thermal management is essential to lower operating temperatures and ensure optimal performance. Phase change materials (PCMs) are known for storing a large amount of energy, and have significant potential in thermal management, so flexible EMI phase change composites (PCCs) have emerged. This review provides a detailed examination of flexible EMI shielding materials based on various fillers, the potential of flexible PCMs in thermal management, and the latest advancements in developing new lightweight EMI PCCs. Finally, we suggest some potential research directions for flexible EMI shielding PCCs, hoping to contribute to the rapid advancement of next-generation flexible electronics, human thermal management, and artificial intelligence. EMI ; Composite material ; Phase (matter) ; Materials science ; Phase change ; Computer science ; Electromagnetic interference ; Engineering physics ; Telecommunications ; Physics Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Dielectric materials and actuators
Authors: Matthias Filez | Valentijn De Coster | Hilde Poelman | Valérie Briois | Anthony Beauvois | Jolien Dendooven | Maarten B. J. Roeffaers | Vladimir Galvita | Christophe Detavernier
Source: Nature Catalysis (article, 2025-02-04)
Field: Materials Science — Materials Chemistry

Selectively monitoring the operando temperature of active metal nanoparticles during catalytic reactions by X-ray absorption nanothermometry Catalysis ; Nanoparticle ; Absorption (acoustics) ; Metal ; Materials science ; Photochemistry ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy ; Composite material Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions ; Machine Learning in Materials Science
Authors: Abhinav Sati | Tanvi N. Ranade | Suraj N. Mali | Haya Yasin | Nehal Samdani | Nikil Navnath Satpute | Susmita Yadav | Amit P. Pratap
Source: Molecules (review, 2025-04-30)
Field: Materials Science — Materials Chemistry

Silver Nanoparticles (AgNPs) as Potential Antiviral Agents: Synthesis, Biophysical Properties, Safety, Challenges and Future Directions─Update Review AgNPs have gained significant attention due to their unique physicochemical properties, making them valuable across a range of fields including medicine, textiles, and household products. With their strong antimicrobial and antiviral properties, AgNPs have shown promise in treating infections, particularly in wound care management. This review explores the mechanisms underlying the antiviral activities of AgNPs, as well as the methods used for their synthesis, which include physical, chemical, and biological approaches. The review also addresses the potential limitations of AgNPs, including their cytotoxicity to humans and the environment. The interaction between AgNPs and microorganisms, particularly viruses, varies based on synthesis methods and particle morphology. As viral infections, including resistant strains, present major global health challenges, there is a growing need for alternative antiviral therapies. Metal nanoparticles like AgNPs offer potential advantages over conventional antiviral drugs due to their broad target range, which reduces the likelihood of resistance development. This review highlights AgNPs' effectiveness against a variety of viruses, such as HIV, hepatitis B, and respiratory syncytial virus, and discusses their potential for use in novel antiviral treatments. The review also examines AgNPs' toxicity, offering insights into their future therapeutic roles. Silver nanoparticle ; Antimicrobial ; Nanotechnology ; Chemistry ; Biochemical engineering ; Biology ; Nanoparticle ; Microbiology ; Materials science ; Engineering Nanoparticles: synthesis and applications ; COVID-19 Impact on Reproduction ; Advanced Nanomaterials in Catalysis