jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jorge Benavides-Hernández | Franck Dumeignil
Source: ACS Catalysis (article, 2024-07-24)
Field: Materials Science — Materials Chemistry

From Characterization to Discovery: Artificial Intelligence, Machine Learning and High-Throughput Experiments for Heterogeneous Catalyst Design This review paper delves into synergistic integration of artificial intelligence (AI) and machine learning (ML) with high-throughput experimentation (HTE) in the field of heterogeneous catalysis, presenting a broad spectrum of contemporary methodologies and innovations. We methodically segmented the text into three core areas: catalyst characterization, data-driven exploitation, and data-driven discovery. In the catalyst characterization part, we outline current and prospective techniques used for HTE and how AI-driven strategies can streamline or automate their analysis. The data-driven exploitation part is divided into themes, strategies, and techniques that offer flexibility for either modular application or creation of customized solutions. In the data-driven exploration part we present applications that enable exploration of areas outside the experimentally tested chemical space, incorporating a section on computational methods for identifying new prospects. The review concludes by addressing the current limitations within the field and suggesting possible avenues for future research. Flexibility (engineering) ; Field (mathematics) ; Throughput ; Computer science ; Modular design ; Artificial intelligence ; Characterization (materials science) ; Data science ; Machine learning ; Nanotechnology ; Systems engineering ; Engineering ; Materials science Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Xiubei Yang | Qizheng An | Xuewen Li | Yubin Fu | Shuai Yang | Minghao Liu | Qing Xu | Gaofeng Zeng
Source: Nature Communications (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

Charging modulation of the pyridine nitrogen of covalent organic frameworks for promoting oxygen reduction reaction Covalent organic frameworks (COFs) are ideal templates for constructing metal-free catalysts for the oxygen reduction reaction due to their highly tuneable skeletons and controllable porous channels. However, the development of highly active sites within COFs remains challenging due to their limited electron-transfer capabilities and weak binding affinities for reaction intermediates. Herein, we constructed highly active catalytic centres by modulating the electronic states of the pyridine nitrogen atoms incorporated into the frameworks of COFs. By incorporating different pyridine units (such as pyridine, ionic pyridine, and ionic imidazole units), we tuned various properties including dipole moments, reductive ability, hydrophilicity, and binding affinities towards reaction intermediates. Notably, the ionic imidazole COF (im-PY-BPY-COF) exhibited greater activity than the neutral COF (PY-BPY-COF) and ionic pyridine COF (ion-PY-BPY-COF). Specifically, im-PY-BPY-COF demonstrated a half-wave potential of 0.80 V in 0.1 M KOH, outperforming other metal-free COFs. Theoretical calculations and in situ synchrotron radiation Fourier transform infrared spectroscopy confirmed that the carbon atoms in the ionic imidazole rings improved the activity by facilitating binding of the intermediate OOH* and promoting the desorption of OH*. This study provides new insights into the design of highly active metal-like COF catalysts. Pyridine ; Imidazole ; Ionic bonding ; Catalysis ; Chemistry ; Covalent bond ; Metal ; Inorganic chemistry ; Photochemistry ; Organic chemistry ; Ion Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Jinlei Jiang | Xinyuan Cui | Yixin Huang | Dongmei Yan | Bensong Wang | Ziyang Yang | Mingrui Chen | Junhao Wang | Yuna Zhang | Guan Liu | Cheng Zhou | Shengsheng Cui | Jian Ni | Fuhua Yang | Daxiang Cui
Source: Nano Biomedicine and Engineering (article, 2024-02-05)
Field: Materials Science — Biomaterials

Advances and Prospects in Integrated Nano-oncology In recent years, the deep integration of basic research and clinical translational research of nanotechnology and oncology has led to the emergence of a new branch, namely integrated nano-oncology. This is an emerging and important interdisciplinary field, which plays an irreplaceable role in the diagnosis, treatment, early warning, monitoring and prevention of tumors, and has become a new interdisciplinary frontier. Here main advances of integrated nano-oncology was reviewed, mainly included controlled preparation of nanomaterials, ultra-sensitive detection of tumor biomarkers, multi-functional nanoimaging probes and integrated diagnosis and treatment technology, innovative nano drugs and nano drug delivery system, DNA nanotechnology, RNA nanotechnology, nano self-assembly technology, nanosensors, intelligent nanorobots, nanotherapeutic machines. The terms, concepts, trends and challenges are also discussed with the aim of promoting the application of nanotechnology in integrated oncology and solving the scientific and key technical problems in basic and clinical translational research of cancer. Nanorobotics ; Nanotechnology ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced biosensing and bioanalysis techniques
Authors: Yueyi Yuan | Kuang Zhang | Qun Wu | Shah Nawaz Burokur | Patrice Genevet
Source: Nature Communications (article, 2024-08-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Reaching the efficiency limit of arbitrary polarization transformation with non-orthogonal metasurfaces Polarization transformation is at the foundation of modern applications in photonics and quantum optics. Notwithstanding their applicative interests, basic theoretical and experimental efforts are still needed to exploit the full potential of polarization optics. Here, we reveal that the coherent superposition of two non-orthogonal eigen-states of Jones matrix can improve drastically the efficiency of arbitrary polarization transformation with respect to classical orthogonal polarization optics. By exploiting metasurface with stacking and twisted configuration, we have implemented a powerful configuration, termed "non-orthogonal metasurfaces", and have experimentally demonstrated arbitrary input-output polarization modulation reaching nearly 100% transmission efficiency in a broadband and angle-insensitive manner. Additionally, we have proposed a routing methodology to project independent phase holograms with quadruplex circular polarization components. Our results outline a powerful paradigm to achieve extremely efficient polarization optics, and polarization multiplexing for communication and information encryption at microwave and optical frequencies. Limit (mathematics) ; Polarization (electrochemistry) ; Transformation (genetics) ; Physics ; Orthogonal polarization spectral imaging ; Optics ; Computer science ; Mathematics ; Mathematical analysis ; Biology ; Chemistry ; Genetics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Optical Imaging Technologies
Authors: Xuewen Jiang | Qian Wang | Limeng Song | Hongxia Lu | Hongliang Xu | Gang Shao | Hailong Wang | Rui Zhang | Chang‐An Wang | Bingbing Fan
Source: Carbon Energy (article, 2024-02-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancing electromagnetic wave absorption with core‐shell structured SiO<sub>2</sub>@MXene@MoS<sub>2</sub> nanospheres Abstract Material composition and structural design are important factors influencing the electromagnetic wave (EMW) absorption performance of materials. To alleviate the impedance mismatch attributed to the high dielectric constant of Ti 3 C 2 T x MXene, we have successfully synthesized core‐shell structured SiO 2 @MXene@MoS 2 nanospheres. This architecture, comprising SiO 2 as the core, MXene as the intermediate layer, and MoS 2 as the outer shell, is achieved through an electrostatic self‐assembly method combined with a hydrothermal process. This complex core‐shell structure not only provides a variety of loss mechanisms that effectively dissipate electromagnetic energy but also prevents self‐aggregation of MXene and MoS 2 nanosheets. Notably, the synergistic combination of SiO 2 and MoS 2 with highly conductive MXene enables the suitable dielectric constant of the composites, ensuring optimal impedance matching. Therefore, the core‐shell structured SiO 2 @MXene@MoS 2 nanospheres exhibit excellent EMW absorption performance, featuring a remarkable minimum reflection loss (RL min ) of −52.11 dB (2.4 mm). It is noteworthy that these nanospheres achieve an ultra‐wide effective absorption bandwidth (EAB) of 6.72 GHz. This work provides a novel approach for designing and synthesizing high‐performance EMW absorbers characterized by “wide bandwidth and strong reflection loss.” Materials science ; Reflection loss ; Dielectric ; Absorption (acoustics) ; Optoelectronics ; Impedance matching ; Hydrothermal circulation ; Nanotechnology ; Electrical impedance ; Composite material ; Composite number ; Chemical engineering ; Electrical engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; MXene and MAX Phase Materials
Authors: Amal George Kurian | Rajendra K. Singh | Varsha Sagar | Jung‐Hwan Lee | Hae‐Won Kim
Source: Nano-Micro Letters (review, 2024-02-06)
Field: Materials Science — Materials Chemistry

Nanozyme-Engineered Hydrogels for Anti-Inflammation and Skin Regeneration Inflammatory skin disorders can cause chronic scarring and functional impairments, posing a significant burden on patients and the healthcare system. Conventional therapies, such as corticosteroids and nonsteroidal anti-inflammatory drugs, are limited in efficacy and associated with adverse effects. Recently, nanozyme (NZ)-based hydrogels have shown great promise in addressing these challenges. NZ-based hydrogels possess unique therapeutic abilities by combining the therapeutic benefits of redox nanomaterials with enzymatic activity and the water-retaining capacity of hydrogels. The multifaceted therapeutic effects of these hydrogels include scavenging reactive oxygen species and other inflammatory mediators modulating immune responses toward a pro-regenerative environment and enhancing regenerative potential by triggering cell migration and differentiation. This review highlights the current state of the art in NZ-engineered hydrogels (NZ@hydrogels) for anti-inflammatory and skin regeneration applications. It also discusses the underlying chemo-mechano-biological mechanisms behind their effectiveness. Additionally, the challenges and future directions in this ground, particularly their clinical translation, are addressed. The insights provided in this review can aid in the design and engineering of novel NZ-based hydrogels, offering new possibilities for targeted and personalized skin-care therapies. Self-healing hydrogels ; Regeneration (biology) ; Regenerative medicine ; Skin repair ; Inflammation ; Medicine ; Nanotechnology ; Wound healing ; Stem cell ; Materials science ; Immunology ; Biology ; Cell biology Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Extracellular vesicles in disease
Authors: Celine V. Aarsen | Anna Liguori | Rebecca Mattsson | Mika H. Sipponen | Minna Hakkarainen
Source: Chemical Reviews (review, 2024-06-27)
Field: Materials Science — Biomaterials

Designed to Degrade: Tailoring Polyesters for Circularity A powerful toolbox is needed to turn the linear plastic economy into circular. Development of materials designed for mechanical recycling, chemical recycling, and/or biodegradation in targeted end-of-life environment are all necessary puzzle pieces in this process. Polyesters, with reversible ester bonds, are already forerunners in plastic circularity: poly(ethylene terephthalate) (PET) is the most recycled plastic material suitable for mechanical and chemical recycling, while common aliphatic polyesters are biodegradable under favorable conditions, such as industrial compost. However, this circular design needs to be further tailored for different end-of-life options to enable chemical recycling under greener conditions and/or rapid enough biodegradation even under less favorable environmental conditions. Here, we discuss molecular design of the polyester chain targeting enhancement of circularity by incorporation of more easily hydrolyzable ester bonds, additional dynamic bonds, or degradation catalyzing functional groups as part of the polyester chain. The utilization of polyester circularity to design replacement materials for current volume plastics is also reviewed as well as embedment of green catalysts, such as enzymes in biodegradable polyester matrices to facilitate the degradation process. Polyester ; Biodegradation ; Chemistry ; Circular economy ; Degradation (telecommunications) ; Polymer science ; Polymer ; Organic chemistry ; Chemical engineering ; Computer science biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Carbon dioxide utilization in catalysis
Authors: Shuxin Zheng | Jiyan He | Chang Liu | Yu Shi | Ziheng Lu | Weitao Feng | Fusong Ju | Jiaxi Wang | Jianwei Zhu | Yaosen Min | He Zhang | Shidi Tang | Hongxia Hao | Peiran Jin | Chi Chen | Frank Noé | Haiguang Liu | Tie‐Yan Liu
Source: Nature Machine Intelligence (article, 2024-05-08)
Field: Materials Science — Materials Chemistry

Predicting equilibrium distributions for molecular systems with deep learning Abstract Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure but rather determined from the equilibrium distribution of structures. Conventional methods for obtaining these distributions, such as molecular dynamics simulation, are computationally expensive and often intractable. Here we introduce a deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems. Inspired by the annealing process in thermodynamics, DiG uses deep neural networks to transform a simple distribution towards the equilibrium distribution, conditioned on a descriptor of a molecular system such as a chemical graph or a protein sequence. This framework enables the efficient generation of diverse conformations and provides estimations of state densities, orders of magnitude faster than conventional methods. We demonstrate applications of DiG on several molecular tasks, including protein conformation sampling, ligand structure sampling, catalyst–adsorbate sampling and property-guided structure generation. DiG presents a substantial advancement in methodology for statistically understanding molecular systems, opening up new research opportunities in the molecular sciences. Computer science ; Molecular dynamics ; Deep learning ; Sampling (signal processing) ; Artificial intelligence ; Statistical physics ; Biological system ; Chemistry ; Computational chemistry ; Physics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: M. YAMAUCHI | Yukino Kitamura | H. Nagano | Junya Kawatsu | Hiroaki Gotoh
Source: Antioxidants (article, 2024-03-01)
Field: Chemistry — Organic Chemistry

DPPH Measurements and Structure—Activity Relationship Studies on the Antioxidant Capacity of Phenols The consumption of foods that are high in antioxidant capacity is believed to contribute to good health. Moreover, the addition of highly antioxidant compounds to foods is believed to prevent food deterioration. Among the known antioxidants in food, phenols have been identified as the primary antioxidants. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay is a simple, inexpensive, and rapid method widely used to evaluate the antioxidant capacity. Although the results of the DPPH assay depend on conditions such as the reaction time and concentration, the experimental conditions have not been standardized. Further, previous research that compared the antioxidant capacity determined through the DPPH assay largely focused on the differences in the specific substructures of approximately several dozen compounds. In this study, we conducted DPPH assays on 169 phenols under the same experimental conditions and summarized the correlation between their structures and activity. This DPPH assay study is the first single-laboratory investigation of the largest number of components in terms of their Trolox equivalent antioxidant capacities. Further, the analysis method was reproduced in an interlaboratory collaborative study, enabling its application in the reproduction and comparison of measurements in other laboratories. DPPH ; Phenols ; Trolox ; Antioxidant ; Antioxidant capacity ; Chemistry ; Food science ; Organic chemistry Free Radicals and Antioxidants ; Phytochemicals and Antioxidant Activities ; Computational Drug Discovery Methods
Authors: Zhong‐Shuai Zhu | Shuang Zhong | Cheng Cheng | Hongyu Zhou | Hongqi Sun | Xiaoguang Duan | Shaobin Wang
Source: Chemical Reviews (review, 2024-10-09)
Field: Materials Science — Materials Chemistry

Microenvironment Engineering of Heterogeneous Catalysts for Liquid-Phase Environmental Catalysis Environmental catalysis has emerged as a scientific frontier in mitigating water pollution and advancing circular chemistry and reaction microenvironment significantly influences the catalytic performance and efficiency. This review delves into microenvironment engineering within liquid-phase environmental catalysis, categorizing microenvironments into four scales: atom/molecule-level modulation, nano/microscale-confined structures, interface and surface regulation, and external field effects. Each category is analyzed for its unique characteristics and merits, emphasizing its potential to significantly enhance catalytic efficiency and selectivity. Following this overview, we introduced recent advancements in advanced material and system design to promote liquid-phase environmental catalysis (e.g., water purification, transformation to value-added products, and green synthesis), leveraging state-of-the-art microenvironment engineering technologies. These discussions showcase microenvironment engineering was applied in different reactions to fine-tune catalytic regimes and improve the efficiency from both thermodynamics and kinetics perspectives. Lastly, we discussed the challenges and future directions in microenvironment engineering. This review underscores the potential of microenvironment engineering in intelligent materials and system design to drive the development of more effective and sustainable catalytic solutions to environmental decontamination. Chemistry ; Microscale chemistry ; Catalysis ; Biochemical engineering ; Nanotechnology ; Heterogeneous catalysis ; Chemical reaction engineering ; Chemical engineering ; Engineering ; Organic chemistry ; Materials science Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Nanomaterials for catalytic reactions
Authors: Simranjeet Singh | Nikhita Sivaram | Bidisha Nath | Nadeem A. Khan | Joginder Singh | Praveen C. Ramamurthy
Source: npj Clean Water (article, 2024-11-30)
Field: Chemistry — Inorganic Chemistry

Metal organic frameworks for wastewater treatment, renewable energy and circular economy contributions Metal-Organic Frameworks (MOFs) are versatile materials with tailorable structures, high surface areas, and controlled pore sizes, making them ideal for gas storage, separation, catalysis, and notably wastewater treatment by removing pollutants like antibiotics and heavy metals. Functionalization enhances their applications in energy conversion and environmental remediation. Despite challenges like stability and cost, ongoing innovation in MOFs contributes to the circular economy and aligns with Sustainable Development Goals. Circular economy ; Renewable energy ; Wastewater ; Economics ; Environmental science ; Waste management ; Natural resource economics ; Environmental engineering ; Engineering ; Ecology Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation Technologies ; Machine Learning and ELM
Authors: Rimmy Singh | Ruchi Gupta | Deepak Bansal | Rachna Bhateria | Sharma Mona
Source: ACS Omega (review, 2024-02-06)
Field: Materials Science — Materials Chemistry

A Review on Recent Trends and Future Developments in Electrochemical Sensing Electrochemical methods and devices have ignited prodigious interest for sensing and monitoring. The greatest challenge for science is far from meeting the expectations of consumers. Electrodes made of two-dimensional (2D) materials such as graphene, metal-organic frameworks, MXene, and transition metal dichalcogenides as well as alternative electrochemical sensing methods offer potential to improve selectivity, sensitivity, detection limit, and response time. Moreover, these advancements have accelerated the development of wearable and point-of-care electrochemical sensors, opening new possibilities and pathways for their applications. This Review presents a critical discussion of the recent developments and trends in electrochemical sensing. Nanotechnology ; Graphene ; Electrochemistry ; Materials science ; Wearable computer ; Computer science ; Biochemical engineering ; Electrode ; Environmental science ; Engineering ; Chemistry ; Embedded system MXene and MAX Phase Materials ; 2D Materials and Applications ; Conducting polymers and applications
Authors: Adi Shalem | Omer Yehezkeli | Ayelet Fishman
Source: Applied Microbiology and Biotechnology (review, 2024-07-10)
Field: Materials Science — Biomaterials

Enzymatic degradation of polylactic acid (PLA) Environmental concerns arising from the increasing use of polluting plastics highlight polylactic acid (PLA) as a promising eco-friendly alternative. PLA is a biodegradable polyester that can be produced through the fermentation of renewable resources. Together with its excellent properties, suitable for a wide range of applications, the use of PLA has increased significantly over the years and is expected to further grow. However, insufficient degradability under natural conditions emphasizes the need for the exploration of biodegradation mechanisms, intending to develop more efficient techniques for waste disposal and recycling or upcycling. Biodegradation occurs through the secretion of depolymerizing enzymes, mainly proteases, lipases, cutinases, and esterases, by various microorganisms. This review focuses on the enzymatic degradation of PLA and presents different enzymes that were isolated and purified from natural PLA-degrading microorganisms, or recombinantly expressed. The review depicts the main characteristics of the enzymes, including recent advances and analytical methods used to evaluate enantiopurity and depolymerizing activity. While complete degradation of solid PLA particles is still difficult to achieve, future research and improvement of enzyme properties may provide an avenue for the development of advanced procedures for PLA degradation and upcycling, utilizing its building blocks for further applications as envisaged by circular economy principles. KEY POINTS: • Enzymes can be promisingly utilized for PLA upcycling. • Natural and recombinant PLA depolymerases and methods for activity evaluation are summarized. • Approaches to improve enzymatic degradation of PLA are discussed. Polylactic acid ; Degradation (telecommunications) ; Enzyme ; Chemistry ; Biochemistry ; Organic chemistry ; Computer science ; Polymer biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Enzyme Catalysis and Immobilization