jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: David Medina-Ortiz | Ashkan Khalifeh | Hoda Anvari-Kazemabad | Mehdi D. Davari
Source: Biotechnology Advances (review, 2024-12-05)
Field: Materials Science — Materials Chemistry

Interpretable and explainable predictive machine learning models for data-driven protein engineering Protein engineering through directed evolution and (semi)rational design has become a powerful approach for optimizing and enhancing proteins with desired properties. The integration of artificial intelligence methods has further accelerated protein engineering process by enabling the development of predictive models based on data-driven strategies. However, the lack of interpretability and transparency in these models limits their trustworthiness and applicability in real-world scenarios. Explainable Artificial Intelligence addresses these challenges by providing insights into the decision-making processes of machine learning models, enhancing their reliability and interpretability. Explainable strategies has been successfully applied in various biotechnology fields, including drug discovery, genomics, and medicine, yet its application in protein engineering remains underexplored. The incorporation of explainable strategies in protein engineering holds significant potential, as it can guide protein design by revealing how predictive models function, benefiting approaches such as machine learning-assisted directed evolution. This perspective work explores the principles and methodologies of explainable artificial intelligence, highlighting its relevance in biotechnology and its potential to enhance protein design. Additionally, three theoretical pipelines integrating predictive models with explainable strategies are proposed, focusing on their advantages, disadvantages, and technical requirements. Finally, the remaining challenges of explainable artificial intelligence in protein engineering and future directions for its development as a support tool for traditional protein engineering methodologies are discussed. Computer science ; Artificial intelligence ; Machine learning Machine Learning in Materials Science ; Explainable Artificial Intelligence (XAI) ; Machine Learning and Data Classification
Authors: Hanwen Pei | Kai Ye | Yizhi Shao | Dan Chen | Zhao‐Yan Sun | Tao Gong | Dandan Liu | Ke Sun
Source: Polymer Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Photopolymerization activated by photobase generators and applications: from photolithography to high-quality photoresists Light-induced polymerization has become a very attractive technology for advanced manufacturing of polymers. Photopolymer ; Photolithography ; Photoinitiator ; Materials science ; Nanotechnology ; Optoelectronics ; Polymer ; Composite material ; Polymerization Photopolymerization techniques and applications ; Additive Manufacturing and 3D Printing Technologies ; Advanced Polymer Synthesis and Characterization
Authors: Xin Li | Zhao Wang | Jing He | Haitham Saad Al-mashriqi | Jia Chen | Hongdeng Qiu
Source: Chemical Science (review, 2024-10-10)
Field: Materials Science — Materials Chemistry

Recent advances in emerging nanozymes with aggregation-induced emission AIE luminogens (AIEgens) are a class of unique fluorescent molecules that exhibit significantly enhanced luminescence properties and excellent photostability in the aggregated state. Recently, it has been found that some AIEgens can produce reactive oxygen species, which means that they may have potential enzyme-like activities and are thus termed "AIEzymes". Consequently, the discovery and design of novel AIEgens with enzyme-like properties have emerged as a new and exciting research direction. Additionally, AIEgens can enhance the catalytic efficiency of traditional nanozymes by direct combination, thereby endowing the nanozymes with multifunctionality. In this regard, nanozymes with aggregation-induced emission (AIE) properties, which represents a win-win integration, not only take full advantage of the low cost and stability of nanozymes, but also incorporate the excellent biocompatibility and fluorescence properties of AIEgens. These synergistic compounds bring about new opportunities for various applications, making AIEzymes of interest in biomedical research, food analysis, environmental monitoring, and especially imaging-guided diagnostics. This review will provide an overview of the latest strategies and achievements in the rational design and preparation of AIEzymes, as well as current research trends, future challenges and prospective solutions. We expect that this work will encourage and motivate more people to study and explore AIEzymes to further promote their applications in various fields. Aggregation-induced emission ; Nanotechnology ; Chemistry ; Computer science ; Materials science ; Physics Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Sourav Dey | Tanu Sharma | Gopalan Rajaraman
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unravelling the role of spin–vibrational coupling in designing high-performance pentagonal bipyramidal Dy( <scp>iii</scp> ) single ion magnets Detailed DFT and ab initio calculations unveil the correlation between spin–phonon vibrations and blocking temperature to provide design clues to improve single-ion magnet characteristics in the pseudo- D 5h family of Dy( iii ) SMMs. Coupling (piping) ; Magnet ; Ion ; Pentagonal bipyramidal molecular geometry ; Crystallography ; Spin (aerodynamics) ; Materials science ; Chemistry ; Chemical physics ; Physics ; Metallurgy ; Organic chemistry ; Quantum mechanics Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Lanthanide and Transition Metal Complexes
Authors: Min Li | Guangxun Sun | Zhidong Wang | Xin Zhang | Jiatian Peng | Fei Jiang | Junxi Li | Shu Tao | Yunqi Liu | Yuan Pan
Source: Advanced Materials (review, 2024-03-18)
Field: Materials Science — Materials Chemistry

Structural Design of Single‐Atom Catalysts for Enhancing Petrochemical Catalytic Reaction Process Abstract Petroleum, as the “lifeblood” of industrial development, is the important energy source and raw material. The selective transformation of petroleum into high‐end chemicals is of great significance, but still exists enormous challenges. Single‐atom catalysts (SACs) with 100% atom utilization and homogeneous active sites, promise a broad application in petrochemical processes. Herein, the research systematically summarizes the recent research progress of SACs in petrochemical catalytic reaction, proposes the role of structural design of SACs in enhancing catalytic performance, elucidates the catalytic reaction mechanisms of SACs in the conversion of petrochemical processes, and reveals the high activity origins of SACs at the atomic scale. Finally, the key challenges are summarized and an outlook on the design, identification of active sites, and the appropriate application of artificial intelligence technology is provided for achieving scale‐up application of SACs in petrochemical process. Petrochemical ; Catalysis ; Raw material ; Biochemical engineering ; Materials science ; Nanotechnology ; Process (computing) ; Homogeneous ; Process engineering ; Chemical engineering ; Waste management ; Engineering ; Computer science ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Advanced Photocatalysis Techniques
Authors: Lei Wang | Zelong Yang | Xiao Hu | Hua Qiu | Bin Xiang | Hua Guo | Yali Zhang | Xiaohui Ji
Source: Nano Research (article, 2024-06-01)
Field: Materials Science — General Materials Science

Multifunctional polyethylene terephthalate fabrics with multilevel conductive networks for electromagnetic interference shielding and photothermal conversion Flexible multifunctional polymer-based electromagnetic interference (EMI) shielding composite fabrics have important application values in 5G communication technology, wearable electronic devices and artificial intelligence. In this work, the flexible and multifunctional MXene/poly(3, 4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS)/polyethylene terephthalate (PET) (M-PPSS-PET) composite fabrics are prepared by constructing multilevel conductive networks through a stepwise impregnation process. The PEDOT:PSS acts as a bi-functional intermediate layer of "bonding and conduction". It not only improves the interface bonding strength of MXene and PET fabrics, but also optimizes carrier migration path through energy level matching. The M-PPSS-PET composite fabrics exhibit excellent comprehensive performance, with electrical conductivity (σ) of up to 334.1 S/cm, EMI shielding effectiveness (EMI SE) of 42 dB, and tensile strength of 101 MPa. Even after being folded for 300 times, EMI SE still remains at 93% of its initial value. When stacked with three pieces of M-PPSS-PET composite fabrics, the EMI SE is up to 69 dB. Moreover, M-PPSS-PET composite fabrics also present excellent Joule heating performance and photothermal conversion properties. When the applied voltage is 2 V, M-PPSS-PET composite fabrics quickly reach the surface stability temperature of 116<sup>o</sup>C. Under simulated solar irradiation with a power density of 120 mW/cm<sup>2</sup>, the surface stability temperature is up to 85.7<sup>o</sup>C. In addition, M-PPSS-PET composite fabrics also show excellent structural stability and flexibility. This work provides a novel and feasible strategy to prepare flexible multifunctional fabrics for applications in the fields of artificial intelligence, flexible wearable electronic devices and smart textiles. Polyethylene terephthalate ; Electromagnetic shielding ; Materials science ; Photothermal therapy ; Electromagnetic interference ; Electrical conductor ; Interference (communication) ; Nanotechnology ; Composite material ; Telecommunications ; Computer science Material Properties and Applications
Authors: Xiaoxue Jia | Peihua Ma | Cheng–I Wei | Qin Wang
Source: Trends in Food Science & Technology (article, 2024-06-18)
Field: Materials Science — Biomaterials

Chitin and chitosan: Pioneering sustainable substrates for next-generation soilless vertical farming Sustainability ; Sustainable agriculture ; Context (archaeology) ; Agriculture ; Biotechnology ; Business ; Nanotechnology ; Biology ; Ecology ; Materials science Nanocomposite Films for Food Packaging ; Polymer-Based Agricultural Enhancements ; Advanced Cellulose Research Studies
Authors: Yongbo Jiang | Chunsen Liu | Zhenyuan Cao | Chuhang Li | Zizheng Liu | Chong Wang | Yutong Xiang | Peng Zhou
Source: Nature Electronics (article, 2024-08-12)
Field: Materials Science — Materials Chemistry

A scalable integration process for ultrafast two-dimensional flash memory Flash memory ; Ultrashort pulse ; Scalability ; Flash (photography) ; Computer science ; Universal memory ; Molybdenum disulfide ; Non-volatile memory ; Materials science ; Optoelectronics ; Nanotechnology ; Computer memory ; Computer hardware ; Semiconductor memory ; Physics ; Interleaved memory ; Optics ; Operating system 2D Materials and Applications ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Brij Mohan | Muhammad Bilal Asif | Armando J. L. Pombeiro
Source: Small (review, 2024-11-22)
Field: Chemistry — Inorganic Chemistry

Engineered Conductive Metal–organic Frameworks for Electrochemical Detection of Urinary Biomarkers The increasing prevalence of health concerns has sparked a demand for advanced health monitoring tools, which is a significant challenge for researchers. Analysis of biofluid samples and biomarker monitoring is vital for comprehensive health assessment. In this context, metal-organic frameworks (MOFs) have emerged as one of the leading materials for developing cutting-edge artificial sensors. These unique MOFs have been developed from metallic and organic linkers and consist of tunable pores and dynamic surface areas, attracting various guest molecules to participate in developing advanced electrochemical devices. This study is a gateway to a world where MOF designs transcend mere inventions, morphing into electric marvels that revolutionize urine sample monitoring. From the inception and design to the fabrication of MOF sensors tailored for electrochemical applications, this study prides itself on elucidating the factors affecting MOF-based electrical devices and sensors. Moreover, the focus is placed on conductivity, electrode properties, and recent state-of-the-art urine sample analysis, highlighting the pivotal role biomarkers play in honing the resilience and performance of the sensors. Finally, this study is specific to electrochemical sensors used for urine analysis. It will attract researchers to develop new portable tools for health monitoring by analyzing urine samples. Nanotechnology ; Context (archaeology) ; Materials science ; Metal-organic framework ; Computer science ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Keiichi Imato | Yousuke Ooyama
Source: Polymer Journal (article, 2024-09-05)
Field: Materials Science — Materials Chemistry

Stimuli-responsive smart polymers based on functional dyes Abstract Functional dyes exhibit intriguing properties in response to external stimuli related to their optical, electronic, structural, and energetic characteristics and enable unique stimuli-responsive functions in materials by collaborating with polymers, particularly when chemically incorporated into the polymer structures. As well as the structures and properties of functional dyes, polymers, assemblies, and materials, the interactions between these components are important to the functions of materials. In this review, we introduce our recent studies conducted in the past half decade on stimuli-responsive smart polymers and polymeric materials based on functional dyes that are chemically incorporated into the polymer structures, with a special focus on light, force, electric fields, and chemicals including water in a variety of external stimuli. For example, these polymers and materials offer switchable adhesion, mechanical actuation, and chemical sensing. Polymer ; Functional polymers ; Smart polymer ; Chemistry ; Polymer science ; Organic chemistry ; Polymerization Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials ; Photoreceptor and optogenetics research
Authors: Jiaqi Wu | Bo Peng
Source: Journal of the American Chemical Society (article, 2024-11-19)
Field: Materials Science — Materials Chemistry

Smallest [5,6]Fullerene as Building Blocks for 2D Networks with Superior Stability and Enhanced Photocatalytic Performance The assembly of molecules to form covalent networks can create varied lattice structures with physical and chemical properties distinct from those of conventional atomic lattices. Using the smallest stable [5,6]fullerene units as building blocks, various 2D C<sub>24</sub> networks can be formed with superior stability and strength compared to the recently synthesized monolayer polymeric C<sub>60</sub>. Monolayer C<sub>24</sub> harnesses the properties of both carbon crystals and fullerene molecules, such as stable chemical bonds, suitable band gaps, and large surface area, facilitating photocatalytic water splitting. The electronic band gaps of C<sub>24</sub> are comparable to those of TiO<sub>2</sub>, providing appropriate band edges with sufficient external potential for overall water splitting over the acidic and neutral pH range. Upon photoexcitation, strong solar absorption enabled by strongly bound bright excitons can generate carriers effectively, while the type-II band alignment between C<sub>24</sub> and other 2D monolayers can separate electrons and holes in individual layers simultaneously. Additionally, the number of surface-active sites of C<sub>24</sub> monolayers are three times more than that of their C<sub>60</sub> counterparts in a much wider pH range, providing spontaneous reaction pathways for the hydrogen evolution reaction. Our work provides insights into materials design using tunable building blocks of fullerene units with tailored functions for energy generation, conversion, and storage. Chemistry ; Fullerene ; Photocatalysis ; Stability (learning theory) ; Nanotechnology ; Chemical engineering ; Organic chemistry ; Catalysis ; Machine learning Graphene research and applications ; Fullerene Chemistry and Applications ; Synthesis and Properties of Aromatic Compounds
Authors: Sara Taghavi Kalajahi | Archismita Misra | Andrea Koerdt
Source: Frontiers in Nanotechnology (article, 2024-04-24)
Field: Materials Science — Materials Chemistry

Nanotechnology to mitigate microbiologically influenced corrosion (MIC) Microbiologically influenced corrosion (MIC) is a crucial issue for industry and infrastructure. Biofilms are known to form on different kinds of surfaces such as metal, concrete, and medical equipment. However, in some cases the effect of microorganisms on the material can be negative for the consistency and integrity of the material. Thus, to overcome the issues raised by MIC on a system, different physical, chemical, and biological strategies have been considered; all having their own advantages, limitations, and sometimes even unwanted disadvantages. Among all the methods, biocide treatments and antifouling coatings are more common for controlling MIC, though they face some challenges. They lack specificity for MIC microorganisms, leading to cross-resistance and requiring higher concentrations. Moreover, they pose environmental risks and harm non-target organisms. Hence, the demand for eco-friendly, long-term solutions is increasing as regulations tighten. Recently, attentions have been directed to the application of nanomaterials to mitigate or control MIC due to their significant antimicrobial efficiency and their potential for lower environmental risk compared to the conventional biocides or coatings. Use of nanomaterials to inhibit MIC is very new and there is a lack of literature review on this topic. To address this issue, we present a review of the nanomaterials examined as a biocide or in a form of a coating on a surface to mitigate MIC. This review will help consolidate the existing knowledge and research on the use of nanomaterials for MIC mitigation. It will further contribute to a better understanding of the potential applications and challenges associated with using nanomaterials for MIC prevention and control. Corrosion ; Nanotechnology ; Environmental science ; Materials science ; Metallurgy Nanoparticles: synthesis and applications ; Bacterial biofilms and quorum sensing ; Antimicrobial agents and applications
Authors: Nabila M. Sweed | Marwa Dawoud | Nora M. Aborehab | Shahira M. Ezzat
Source: Scientific Reports (article, 2024-01-24)
Field: Materials Science — Biomaterials

An approach for an enhanced anticancer activity of ferulic acid-loaded polymeric micelles via MicroRNA-221 mediated activation of TP53INP1 in caco-2 cell line Ferulic acid (FA) has powerful antioxidant and antitumor activities, but it has low bioavailability owing to its poor water solubility. Our aim is to formulate polymeric mixed micelles loaded with FA to overcome its poor solubility and investigate its potential anticancer activity via miRNA-221/TP53INP1 axis-mediated autophagy in colon cancer. A D-optimal design with three factors was used for the optimization of polymeric mixed micelles by studying the effects of each of total Pluronics mixture (mg), Pluronic P123 percentage (%w/w), and drug amount (mg) on both entrapment efficiency (EE%) and particle size. The anticancer activity of FA and Tocopheryl polyethylene glycol 1000 succinate (TPGS) mixed micelles formula (O2) was assessed by MTT and flow cytometry. O2 showed an EE% of 99.89%, a particle size of 13.86 nm, and a zeta potential of - 6.02 mv. In-vitro drug release studies showed a notable increase in the release rate of FA from O2, as compared to the free FA. The (IC<sub>50</sub>) values for FA from O2 and free FA were calculated against different cell lines showing a prominent IC<sub>50</sub> against Caco-2 (17.1 µg/ml, 191 µg/ml respectively). Flow cytometry showed that FA caused cell cycle arrest at the G2/M phase in Caco-2. RT-PCR showed that O2 significantly increased the mRNA expression level of Bax and CASP-3 (4.72 ± 0.17, 3.67 ± 0.14), respectively when compared to free FA (2.59 ± 0.13, 2.14 ± 0.15), while miRNA 221 levels were decreased by the treatment with O2 (0.58 ± 0.02) when compared to free FA treatment (0.79 ± 0.03). The gene expression of TP53INP1 was increased by the treatment with O2 compared to FA at P < 0.0001. FA-loaded TPGS mixed micelles showed promising results for enhancing the anticancer effect of FA against colorectal cancer, probably due to its enhanced solubility. Thus, FA-loaded TPGS mixed micelles could be a potential therapeutic agent for colorectal cancer by targeting miRNA-221/TP53INP1 axis-mediated autophagy. microRNA ; Ferulic acid ; Micelle ; Caco-2 ; Chemistry ; Cell culture ; Line (geometry) ; Cell biology ; Cell ; Biochemistry ; Biology ; Organic chemistry ; Genetics ; Gene ; Mathematics Nanoparticle-Based Drug Delivery ; MicroRNA in disease regulation ; Curcumin's Biomedical Applications
Authors: Li Yao | Limin Yang | Xin Jiang | Yang Lü | Cuiping Han | Yongbing Tang | Nianjun Yang
Source: Advanced Functional Materials (article, 2024-02-12)
Field: Materials Science — Materials Chemistry

Diamond Nanostructures at Different Dimensions: Synthesis and Applications Abstract Diamond materials at different nanoscales provide them various characteristics such as elastic mechanical properties in needle‐like nanotips, flexibility of 2D films having atomic thicknesses and constant hardness under high pressures, superior field electron emission properties of vertically wall‐like composites, unprecedented hardness and improved toughness of nanotwin diamond (nt‐diamond), while the inherent excellent properties of bulk diamond (e.g., high Young's modulus, robustness, biocompatibility) can be maintained. In this paper, the newly born 1D diamond nanothreads, 2D diamanes, as well as 3D nt‐diamond are briefly reviewed. The innovations, progresses and achievements of different dimensional diamond nanostructures, covering lines, planes and volumes are overviewed. The topical problems and future outlooks of diamond nanostructures are outlined and discussed. Diamond ; Materials science ; Nanotechnology ; Diamond cubic ; Material properties of diamond ; Biocompatibility ; Toughness ; Nanostructure ; Composite material ; Metallurgy Diamond and Carbon-based Materials Research ; Advanced materials and composites ; Metal and Thin Film Mechanics