jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rishi Gurnani | Deepak Kamal | Tran Doan Huan | Harikrishna Sahu | Kenny Scharm | Usman Ashraf | Rampi Ramprasad
Source: Chemistry of Materials (article, 2021-08-31)
Field: Materials Science — Materials Chemistry

polyG2G: A Novel Machine Learning Algorithm Applied to the Generative Design of Polymer Dielectrics Polymers, due to advantages such as low-cost processing, chemical stability, low density, and tunable design, have emerged as a powerhouse class of materials for a wide range of applications, including dielectrics. However, in certain applications, the performance of dielectrics is limited by insufficient electric breakdown strength. Using this real-world application as a technology driver, we describe a novel artificial intelligence (AI)-based approach for the design of polymers. We call this approach polyG2G. The key concept underlying polyG2G is graph-to-graph translation. Graph-to-graph translation solves the inverse problem. First, the subtle chemical differences between high- and low-performing polymers are learned. Then, the learned differences are applied to known polymers, yielding large libraries of novel, high-performing, hypothetical polymers. Our approach, with respect to a host of presently adopted design methods, exhibits a favorable trade-off between generation of chemically valid materials and available chemical search space. polyG2G finds thousands of potentially high-value targets (in terms of glass-transition temperature, band gap, and electron injection barrier) from an otherwise intractable search space. Density functional theory simulations of band gap and electron injection barrier confirm that a large fraction of the polymers designed by polyG2G are indeed of high value. Finally, we find that polyG2G is able to learn established structure–property relationships. Chemical space ; Polymer ; Computer science ; Generative Design ; Graph ; Dielectric ; Algorithm ; Translation (biology) ; Band gap ; Materials science ; Nanotechnology ; Theoretical computer science ; Chemistry ; Optoelectronics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Fuel Cells and Related Materials
Authors: Zhongyu Wan | Quan‐De Wang | Dongchang Liu | Jinhu Liang
Source: Computational Materials Science (article, 2021-07-07)
Field: Materials Science — Materials Chemistry

Effectively improving the accuracy of PBE functional in calculating the solid band gap via machine learning Band gap ; Density functional theory ; Hybrid functional ; Computer science ; Artificial neural network ; Range (aeronautics) ; Semiconductor ; Machine learning ; Algorithm ; Statistical physics ; Artificial intelligence ; Computational physics ; Computational chemistry ; Materials science ; Physics ; Chemistry ; Optoelectronics Machine Learning in Materials Science ; 2D Materials and Applications ; Inorganic Chemistry and Materials
Authors: M. Soltani | Farshad Moradi Kashkooli | Mohammad Souri | Samaneh Zare Harofte | Tina Harati | Atefeh Khadem | Mohammad Haeri Pour | Kaamran Raahemifar
Source: Cancers (review, 2021-05-19)
Field: Materials Science — Materials Chemistry

Enhancing Clinical Translation of Cancer Using Nanoinformatics Application of drugs in high doses has been required due to the limitations of no specificity, short circulation half-lives, as well as low bioavailability and solubility. Higher toxicity is the result of high dosage administration of drug molecules that increase the side effects of the drugs. Recently, nanomedicine, that is the utilization of nanotechnology in healthcare with clinical applications, has made many advancements in the areas of cancer diagnosis and therapy. To overcome the challenge of patient-specificity as well as time- and dose-dependency of drug administration, artificial intelligence (AI) can be significantly beneficial for optimization of nanomedicine and combinatorial nanotherapy. AI has become a tool for researchers to manage complicated and big data, ranging from achieving complementary results to routine statistical analyses. AI enhances the prediction precision of treatment impact in cancer patients and specify estimation outcomes. Application of AI in nanotechnology leads to a new field of study, <i>i.e.</i>, nanoinformatics. Besides, AI can be coupled with nanorobots, as an emerging technology, to develop targeted drug delivery systems. Furthermore, by the advancements in the nanomedicine field, AI-based combination therapy can facilitate the understanding of diagnosis and therapy of the cancer patients. The main objectives of this review are to discuss the current developments, possibilities, and future visions in naoinformatics, for providing more effective treatment for cancer patients. Nanomedicine ; Medicine ; Nanorobotics ; Drug delivery ; Cancer therapy ; Cancer ; Nanotechnology ; Medical physics ; Computer science ; Artificial intelligence ; Internal medicine ; Nanoparticle Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Iyyakkannu Sivanesan | Judy Gopal | Manikandan Muthu | Juhyun Shin | Selvaraj Mari | Jae‐Wook Oh
Source: Polymers (review, 2021-07-09)
Field: Materials Science — Biomaterials

Green Synthesized Chitosan/Chitosan Nanoforms/Nanocomposites for Drug Delivery Applications Chitosan has become a highlighted polymer, gaining paramount importance and research attention. The fact that this valuable polymer can be extracted from food industry-generated shell waste gives it immense value. Chitosan, owing to its biological and physicochemical properties, has become an attractive option for biomedical applications. This review briefly runs through the various methods involved in the preparation of chitosan and chitosan nanoforms. For the first time, we consolidate the available scattered reports on the various attempts towards greens synthesis of chitosan, chitosan nanomaterials, and chitosan nanocomposites. The drug delivery applications of chitosan and its nanoforms have been reviewed. This review points to the lack of systematic research in the area of green synthesis of chitosan. Researchers have been concentrating more on recovering chitosan from marine shell waste through chemical and synthetic processes that generate toxic wastes, rather than working on eco-friendly green processes-this is projected in this review. This review draws the attention of researchers to turn to novel and innovative green processes. More so, there are scarce reports on the application of green synthesized chitosan nanoforms and nanocomposites towards drug delivery applications. This is another area that deserves research focus. These have been speculated and highlighted as future perspectives in this review. Chitosan ; Drug delivery ; Nanotechnology ; Nanocomposite ; Materials science ; Nanomaterials ; Chemistry ; Organic chemistry Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; biodegradable polymer synthesis and properties
Authors: Arnaud Kamdem Tamo | Ingo Doench | Lukas Walter | Alexandra Montembault | Guillaume Sudre | Laurent David | Aliuska Morales Helguera | Mischa Selig | Bernd Rolauffs | Anke Bernstein | Daniel Hoenders | Andreas Walther | Anayancy Osorio‐Madrazo
Source: Polymers (article, 2021-05-20)
Field: Materials Science — Biomaterials

Development of Bioinspired Functional Chitosan/Cellulose Nanofiber 3D Hydrogel Constructs by 3D Printing for Application in the Engineering of Mechanically Demanding Tissues Soft tissues are commonly fiber-reinforced hydrogel composite structures, distinguishable from hard tissues by their low mineral and high water content. In this work, we proposed the development of 3D printed hydrogel constructs of the biopolymers chitosan (CHI) and cellulose nanofibers (CNFs), both without any chemical modification, which processing did not incorporate any chemical crosslinking. The unique mechanical properties of native cellulose nanofibers offer new strategies for the design of environmentally friendly high mechanical performance composites. In the here proposed 3D printed bioinspired CNF-filled CHI hydrogel biomaterials, the chitosan serves as a biocompatible matrix promoting cell growth with balanced hydrophilic properties, while the CNFs provide mechanical reinforcement to the CHI-based hydrogel. By means of extrusion-based printing (EBB), the design and development of 3D functional hydrogel scaffolds was achieved by using low concentrations of chitosan (2.0-3.0% (<i>w/v</i>)) and cellulose nanofibers (0.2-0.4% (<i>w/v</i>)). CHI/CNF printed hydrogels with good mechanical performance (Young's modulus 3.0 MPa, stress at break 1.5 MPa, and strain at break 75%), anisotropic microstructure and suitable biological response, were achieved. The CHI/CNF composition and processing parameters were optimized in terms of 3D printability, resolution, and quality of the constructs (microstructure and mechanical properties), resulting in good cell viability. This work allows expanding the library of the so far used biopolymer compositions for 3D printing of mechanically performant hydrogel constructs, purely based in the natural polymers chitosan and cellulose, offering new perspectives in the engineering of mechanically demanding hydrogel tissues like intervertebral disc (IVD), cartilage, meniscus, among others. Nanofiber ; Chitosan ; Cellulose ; Tissue engineering ; Materials science ; 3D printing ; Self-healing hydrogels ; Nanotechnology ; Chemical engineering ; Composite material ; Biomedical engineering ; Polymer chemistry ; Engineering Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies ; 3D Printing in Biomedical Research
Authors: Adrián Rojas | Eliezer Velásquez | Cristian Patiño Vidal | Abél Guarda | María José Galotto | Carol López de Dicastillo
Source: Antioxidants (review, 2021-12-11)
Field: Materials Science — Biomaterials

Active PLA Packaging Films: Effect of Processing and the Addition of Natural Antimicrobials and Antioxidants on Physical Properties, Release Kinetics, and Compostability The performance characteristics of polylactic acid (PLA) as an active food packaging film can be highly influenced by the incorporation of active agents (AAs) into PLA, and the type of processing technique. In this review, the effect of processing techniques and the addition of natural AAs on the properties related to PLA performance as a packaging material are summarized and described through a systematic analysis, giving new insights about the relation between processing techniques, types of AA, physical-mechanical properties, barriers, optical properties, compostability, controlled release, and functionalities in order to contribute to the progress made in designing antioxidant and antimicrobial PLA packaging films. The addition of AAs into PLA films affected their optical properties and influenced polymer chain reordering, modifying their thermal properties, functionality, and compostability in terms of the chemical nature of AAs. The mechanical and barrier performance of PLA was affected by the AA's dispersion degree and crystallinity changes resulting from specific processing techniques. In addition, hydrophobicity and AA concentration also modified the barrier properties of PLA. The release kinetics of AAs from PLA were tuned, modifying diffusion coefficient of the AAs in terms of the different physical properties of the films that resulted from specific processing techniques. Several developments based on the incorporation of antimicrobial and antioxidant substances into PLA have displayed outstanding activities for food protection against microbial growth and oxidation. Active packaging ; Polylactic acid ; Food packaging ; Crystallinity ; Antimicrobial ; Materials science ; Kinetics ; Polymer ; Chemical engineering ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material ; Food science biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Microplastics and Plastic Pollution
Authors: Wooli Bae | Tae‐Young Yoon | Cherlhyun Jeong
Source: PLoS ONE (article, 2021-02-19)
Field: Materials Science — Materials Chemistry

Direct evaluation of self-quenching behavior of fluorophores at high concentrations using an evanescent field The quantum yield of a fluorophore is reduced when two or more identical fluorophores are in close proximity to each other. The study of protein folding or particle aggregation is can be done based on this above-mentioned phenomenon-called self-quenching. However, it is challenging to characterize the self-quenching of a fluorophore at high concentrations because of the inner filter effect, which involves depletion of excitation light and re-absorption of emission light. Herein, a novel method to directly evaluate the self-quenching behavior of fluorophores was developed. The evanescent field from an objective-type total internal reflection fluorescence (TIRF) microscope was used to reduce the path length of the excitation and emission light to ~100 nm, thereby supressing the inner filter effect. Fluorescence intensities of sulforhodamine B, fluorescein isothiocyanate (FITC), and calcein solutions with concentrations ranging from 1 μM to 50 mM were directly measured to evaluate the concentration required for 1000-fold degree of self-quenching and to examine the different mechanisms through which the fluorophores undergo self-quenching. Quenching (fluorescence) ; Field (mathematics) ; Evanescent wave ; Materials science ; Biophysics ; Optics ; Physics ; Optoelectronics ; Fluorescence ; Biology ; Mathematics Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Molecular Sensors and Ion Detection
Authors: Laura Pasquardini | Alessandra Bossi
Source: Analytical and Bioanalytical Chemistry (review, 2021-05-20)
Field: Chemistry — Analytical Chemistry

Molecularly imprinted polymers by epitope imprinting: a journey from molecular interactions to the available bioinformatics resources to scout for epitope templates The molecular imprinting of proteins is the process of forming biomimetics with entailed protein-recognition by means of a template-assisted synthesis. Protein-imprinted polymers (pMIPs) have been successfully employed in separations, assays, sensors, and imaging. From a technical point of view, imprinting a protein is both costly, for protein expression and purification, and challenging, for the preservation of the protein's structural properties. In fact, the imprinting process needs to guarantee the preservation of the same protein three-dimensional conformation that later would be recognized. So far, the captivating idea to imprint just a portion of the protein, i.e., an epitope, instead of the whole, proved successful, offering reduced costs, compatibility with many synthetic conditions (solvents, pH, temperatures), and fine-tuning of the peptide sequence so to target specific physiological and functional conditions of the protein, such as post-translational modifications. Here, protein-protein interactions and the biochemical features of the epitopes are inspected, deriving lessons to prepare more effective pMIPs. Epitopes are categorized in linear or structured, immunogenic or not, located at the protein's surface or buried in its core and the imprinting strategies are discussed. Moreover, attention is given to freely available online bioinformatics resources that might offer key tools to gain further rationale amid the selection process of suitable epitopes templates. Epitope ; Template ; Imprinting (psychology) ; Molecular imprinting ; Computational biology ; Molecularly imprinted polymer ; Nanotechnology ; Molecular recognition ; Target protein ; Chemistry ; Computer science ; Biology ; Biochemistry ; Antigen ; Materials science ; Genetics ; Gene ; Molecule ; Selectivity Analytical chemistry methods development ; Forensic Toxicology and Drug Analysis ; Biosensors and Analytical Detection
Authors: Shoupeng Cao | Jingxin Shao | Loai K. E. A. Abdelmohsen | Jan C. M. van Hest
Source: Aggregate (article, 2021-10-21)
Field: Materials Science — Materials Chemistry

Amphiphilic AIEgen‐polymer aggregates: Design, self‐assembly and biomedical applications Abstract Aggregation‐induced emission (AIE) is a phenomenon in which fluorescence is enhanced rather than quenched upon molecular assembly. AIE fluorogens (AIEgens) are flexible, conjugated systems that are limited in their dynamics when assembled, which improves their fluorescent properties. This intriguing feature has been incorporated in many different molecular assemblies and has been extended to nanoparticles composed of amphiphilic polymer building blocks. The integration of the fascinating AIE design principle with versatile polymer chemistry opens up new frontiers to approach and solve intrinsic obstacles of conventional fluorescent materials in nanoscience, including the aggregation‐caused quenching effect. Furthermore, this integration has drawn significant attention from the nanomedicine community, due to the additional advantages of nanoparticles comprising AIEgenic molecules, such as emission brightness and fluorescence stability. In this regard, a range of AIEgenic amphiphilic polymers have been developed, displaying enhanced emission in the self‐assembly/aggregated state. AIEgenic assemblies are regarded as attractive nanomaterials with inherent fluorescence, which display promising features in a biomedical context, for instance in biosensing, cell/tissue imaging and tracking, as well as (photo) therapeutics. In this review, we describe recent strategies for the design and synthesis of novel types of AIEgenic amphiphilic polymers via facile approaches including direct conjugation to natural/synthetic polymers, polymerization, post‐polymerization and supramolecular host−guest interactions. Their self‐assembly behavior and biomedical potential will be discussed. Nanotechnology ; Amphiphile ; Polymer ; Materials science ; Polymerization ; Fluorescence ; Supramolecular chemistry ; Nanomedicine ; Nanomaterials ; Context (archaeology) ; Nanoparticle ; Conjugated system ; Self-assembly ; Chemistry ; Molecule ; Copolymer ; Organic chemistry Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Supramolecular Self-Assembly in Materials
Authors: Lorenz Lindenthal | Janko Popovic | Raffael Rameshan | Joel E. Huber | Florian Schrenk | Thomas Ruh | Andreas Nenning | Stefan Löffler | Alexander Karl Opitz | Christoph Rameshan
Source: Applied Catalysis B: Environmental (article, 2021-04-03)
Field: Materials Science — Materials Chemistry

Novel perovskite catalysts for CO2 utilization - Exsolution enhanced reverse water-gas shift activity Reverse Water-Gas Shift (rWGS) is among the reactions with the highest readiness level for technological implementation of CO2 utilization as an abundant and renewable carbon source, and its transformation for instance into synthetic fuels. Hence, great efforts are made in terms of further development and comprehension of novel catalyst materials. To achieve excellent catalytic performance, catalytically active (nano)particles that are evenly distributed on (and ideally embedded in) an active support are crucial. An extremely versatile material class that exhibits the desired properties are perovskite-type oxides due to the fact that they can easily be doped with highly active elements. Upon controlled reduction or during reaction, these dopants leave the perovskite lattice and diffuse through the material to form nanoparticles at the surface (by exsolution) where they can greatly enhance the activity. Here, six perovskites were studied and their exsolution capabilities as well as rWGS performance were explored. Nanoparticle exsolution significantly enhanced the rWGS activity, with the catalytic activity being in the order Nd0.6Ca0.4Fe0.9Co0.1O3-δ > Nd0.6Ca0.4Fe0.9Ni0.1O3-δ > Nd0.9Ca0.1FeO3-δ > Nd0.6Ca0.4FeO3-δ > La0.6Ca0.4FeO3-δ > La0.9Ca0.1FeO3-δ > La0.6Sr0.4FeO3-δ(benchmark). Moreover, it could be shown that nanoparticles formed due to exsolution are stable at high reaction temperatures. In this paper, the flexibility of the investigated perovskite materials is demonstrated, on the one hand facilitating a material design approach enabling control over size and composition of exsolved nanoparticles. On the other hand, the studied perovskites offer a tuneable host lattice providing oxygen vacancies for efficient CO2 adsorption, activation, and resulting interface boundaries with the ability to enhance the catalytic activity. Water-gas shift reaction ; Materials science ; Catalysis ; Nanoparticle ; Perovskite (structure) ; Chemical engineering ; Dopant ; Nanotechnology ; Doping ; Chemistry ; Optoelectronics Catalytic Processes in Materials Science ; Advancements in Solid Oxide Fuel Cells ; Layered Double Hydroxides Synthesis and Applications
Authors: Partha Kumbhakar | Chinmayee Chowde Gowda | Chandra Sekhar Tiwary
Source: Frontiers in Materials (article, 2021-08-16)
Field: Materials Science — Materials Chemistry

Advance Optical Properties and Emerging Applications of 2D Materials In the last several decades, significant efforts have been devoted to two-dimensional (2D) materials on account of their optical properties that have numerous applications in the optoelectronic world in the range of light-emitting diodes, optical sensors, solar energy conversion, photo-electrochemical cells, photovoltaic solar cells, and even the biomedical sector. First, we provide an outline of linear optical properties of 2D materials such as graphene, TMDs, h-BN, MXenes, perovskite oxide, and metal-organic framework. Then, we discuss the optoelectronic properties of the 2D materials. Along with these, we also highlight the important efforts in developing 2D optical materials with intensive emission properties at a broad wavelength from ultraviolet to near-infrared. The origin of this tunable emission has been discussed decoratively. Thickness and layer-dependent optical properties have been highlighted and are explained through surface defects, strain, vacancy, doping, and dangling bonds emerging due to structural change in the material. The linear and nonlinear optical properties in 2D MXene and perovskite oxides are also impressive due to their potential applications in next-generation devices with excellent optical sensitivity. Finally, technological innovations, challenges, and possible tuning of defects and imperfections in the 2D lattice are discussed. Materials science ; Optoelectronics ; Nonlinear optical ; Graphene ; Photovoltaic system ; Nanotechnology ; Band gap ; Perovskite (structure) ; MXenes ; Engineering physics ; Nonlinear system 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications