jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jun Zhang | Dechin Chen | Yijie Xia | Yupeng Huang | Xiaohan Lin | Xu Han | Ningxi Ni | Zidong Wang | Yu Fan | Lijiang Yang | Yi Yang | Yi Qin Gao
Source: Journal of Chemical Theory and Computation (review, 2023-06-26)
Field: Materials Science — Materials Chemistry

Artificial Intelligence Enhanced Molecular Simulations Molecular simulations, which simulate the motions of particles according to fundamental laws of physics, have been applied to a wide range of fields from physics and materials science to biochemistry and drug discovery. Developed for computationally intensive applications, most molecular simulation software involves significant use of hard-coded derivatives and code reuse across various programming languages. In this Review, we first align the relationship between molecular simulations and artificial intelligence (AI) and reveal the coherence between the two. We then discuss how the AI platform can create new possibilities and deliver new solutions to molecular simulations, from the perspective of algorithms, programming paradigms, and even hardware. Rather than focusing solely on increasingly complex neural network models, we introduce various concepts and techniques brought about by modern AI and explore how they can be transacted to molecular simulations. To this end, we summarized several representative applications of molecular simulations enhanced by AI, including from differentiable programming and high-throughput simulations. Finally, we look ahead to promising directions that may help address existing issues in the current framework of AI-enhanced molecular simulations. Computer science ; Software ; Reuse ; Molecular dynamics ; Artificial intelligence ; Range (aeronautics) ; Programming language ; Chemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Scientific Computing and Data Management
Authors: Madalina-Elena Ristea | Otilia Zărnescu
Source: Journal of Xenobiotics (review, 2023-09-20)
Field: Chemistry — Analytical Chemistry

Indigo Carmine: Between Necessity and Concern Dyes, such as indigo carmine, have become indispensable to modern life, being widely used in the food, textile, pharmaceutical, medicine, and cosmetic industry. Although indigo carmine is considered toxic and has many adverse effects, it is found in many foods, and the maximum permitted level is 500 mg/kg. Indigo carmine is one of the most used dyes in the textile industry, especially for dyeing denim, and it is also used in medicine due to its impressive applicability in diagnostic methods and surgical procedures, such as in gynecological and urological surgeries and microsurgery. It is reported that indigo carmine is toxic for humans and can cause various pathologies, such as hypertension, hypotension, skin irritations, or gastrointestinal disorders. In this review, we discuss the structure and properties of indigo carmine; its use in various industries and medicine; the adverse effects of its ingestion, injection, or skin contact; the effects on environmental pollution; and its toxicity testing. For this review, 147 studies were considered relevant. Most of the cited articles were those about environmental pollution with indigo carmine (51), uses of indigo carmine in medicine (45), and indigo carmine as a food additive (17). Indigo carmine ; Denim ; Medicine ; Indigo ; Pulp and paper industry ; Chemistry ; Art ; History ; Engineering Dye analysis and toxicity ; Dyeing and Modifying Textile Fibers
Authors: Yuying Tang | Weichen Zhao | Guikai Zhu | Zhiqiang Tan | Lili Huang | Peng Zhang | Li Gao | Yukui Rui
Source: Nanomaterials (article, 2023-12-28)
Field: Materials Science — Materials Chemistry

Nano-Pesticides and Fertilizers: Solutions for Global Food Security Nanotechnology emerges as an important way to safeguard global food security amid the escalating challenges posed by the expansion of the global population and the impacts of climate change. The perfect fusion of this breakthrough technology with traditional agriculture promises to revolutionize the way agriculture is traditionally practiced and provide effective solutions to the myriad of challenges in agriculture. Particularly noteworthy are the applications of nano-fertilizers and pesticides in agriculture, which have become milestones in sustainable agriculture and offer lasting alternatives to traditional methods. This review meticulously explores the key role of nano-fertilizers and pesticides in advancing sustainable agriculture. By focusing on the dynamic development of nanotechnology in the field of sustainable agriculture and its ability to address the overarching issue of global food security, this review aims to shed light on the transformative potential of nanotechnology to pave the way for a more resilient and sustainable future for agriculture. Agriculture ; Food security ; Sustainable agriculture ; Business ; Sustainable Agriculture Innovation Network ; Environmental planning ; Natural resource economics ; Environmental science ; Geography ; Economics Nanoparticles: synthesis and applications
Authors: Vijay Bhooshan Kumar | Om Shanker Tiwari | Gal Finkelstein‐Zuta | Sigal Rencus‐Lazar | Ehud Gazit
Source: Pharmaceutics (review, 2023-01-19)
Field: Materials Science — Biomaterials

Design of Functional RGD Peptide-Based Biomaterials for Tissue Engineering Tissue engineering (TE) is a rapidly expanding field aimed at restoring or replacing damaged tissues. In spite of significant advancements, the implementation of TE technologies requires the development of novel, highly biocompatible three-dimensional tissue structures. In this regard, the use of peptide self-assembly is an effective method for developing various tissue structures and surface functionalities. Specifically, the arginine-glycine-aspartic acid (RGD) family of peptides is known to be the most prominent ligand for extracellular integrin receptors. Due to their specific expression patterns in various human tissues and their tight association with various pathophysiological conditions, RGD peptides are suitable targets for tissue regeneration and treatment as well as organ replacement. Therefore, RGD-based ligands have been widely used in biomedical research. This review article summarizes the progress made in the application of RGD for tissue and organ development. Furthermore, we examine the effect of RGD peptide structure and sequence on the efficacy of TE in clinical and preclinical studies. Additionally, we outline the recent advancement in the use of RGD functionalized biomaterials for the regeneration of various tissues, including corneal repair, artificial neovascularization, and bone TE. Tissue engineering ; Peptide ; Biomedical engineering ; Chemistry ; Nanotechnology ; Materials science ; Engineering ; Biochemistry Silk-based biomaterials and applications ; Supramolecular Self-Assembly in Materials ; 3D Printing in Biomedical Research
Authors: Poonam Dhiman | Amandeep Kaur | V. R. Balasaraswathi | Yonis Gulzar | Ali A. Alwan | Yasir Hamid
Source: Sustainability (article, 2023-06-15)
Field: Chemistry — Analytical Chemistry

Image Acquisition, Preprocessing and Classification of Citrus Fruit Diseases: A Systematic Literature Review Different kinds of techniques are evaluated and analyzed for various classification models for the detection of diseases of citrus fruits. This paper aims to systematically review the papers that focus on the prediction, detection, and classification of citrus fruit diseases that have employed machine learning, deep learning, and statistical techniques. Additionally, this paper explores the present state of the art of the concept of image acquisition, digital image processing, feature extraction, and classification approaches, and each one is discussed separately. A total of 78 papers are selected after applying primary selection criteria, inclusion/exclusion criteria, and quality assessment criteria. We observe that the following are widely used in the selected studies: hyperspectral imaging systems for the image acquisition process, thresholding for image processing, support vector machine (SVM) models as machine learning (ML) models, convolutional neural network (CNN) architectures as deep learning models, principal component analysis (PCA) as a statistical model, and classification accuracy as evaluation parameters. Moreover, the color feature is the most popularly used feature for the RGB color space. From the review studies that performed comparative analyses, we find that the best techniques that outperformed other techniques in their respective categories are as follows: SVM among the ML methods, ANN among the neural network networks, CNN among the deep learning methods, and linear discriminant analysis (LDA) among the statistical techniques.This study concludes with meta-analysis, limitations, and future research directions. Artificial intelligence ; Computer science ; Pattern recognition (psychology) ; Support vector machine ; Feature extraction ; Machine learning ; Convolutional neural network ; Thresholding ; Preprocessor ; Feature selection ; Linear discriminant analysis ; Contextual image classification ; Deep learning ; Artificial neural network ; Image processing ; Feature (linguistics) ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Leaf Properties and Growth Measurement
Authors: Christoph B. Messner | Vadim Demichev | Julia Muenzner | Simran Kaur Aulakh | Natalie Barthel | Annika Röhl | Lucía Herrera-Domínguez | Anna-Sophia Egger | Stephan Kamrad | Jing Hou | Guihong Tan | Oliver Lemke | Enrica Calvani | Łukasz Szyrwiel | Michael Mülleder | Kathryn S. Lilley | Charles Boone | Georg Kustatscher | Markus Ralser
Source: Cell (article, 2023-04-01)
Field: Chemistry — Spectroscopy

The proteomic landscape of genome-wide genetic perturbations Functional genomic strategies have become fundamental for annotating gene function and regulatory networks. Here, we combined functional genomics with proteomics by quantifying protein abundances in a genome-scale knockout library in Saccharomyces cerevisiae, using data-independent acquisition mass spectrometry. We find that global protein expression is driven by a complex interplay of (1) general biological properties, including translation rate, protein turnover, the formation of protein complexes, growth rate, and genome architecture, followed by (2) functional properties, such as the connectivity of a protein in genetic, metabolic, and physical interaction networks. Moreover, we show that functional proteomics complements current gene annotation strategies through the assessment of proteome profile similarity, protein covariation, and reverse proteome profiling. Thus, our study reveals principles that govern protein expression and provides a genome-spanning resource for functional annotation. Biology ; Genome ; Computational biology ; Evolutionary biology ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Ubiquitin and proteasome pathways
Authors: Weijie Liu | Yiye Yu | Meng Peng | Zhihua Zheng | Pengcheng Jian | Yang Wang | Yuanchen Zou | Yongming Zhao | Fang Wang | Feng Wu | Changqing Chen | Jiangnan Dai | Peng Wang | Weida Hu
Source: InfoMat (article, 2023-08-08)
Field: Materials Science — Materials Chemistry

Integrating <scp>2D</scp> layered materials with <scp>3D</scp> bulk materials as van der Waals heterostructures for photodetections: Current status and perspectives Abstract In the last decade, two‐dimensional layered materials (2DLMs) have been drawing extensive attentions due to their unique properties, such as absence of surface dangling bonds, thickness‐dependent bandgap, high absorption coefficient, large specific surface area, and so on. But the high‐quality growth and transfer of wafer‐scale 2DLMs films is still a great challenge for the commercialization of pure 2DLMs‐based photodetectors. Conversely, the material growth and device fabrication technologies of three‐dimensional (3D) semiconductors photodetectors tend to be gradually matured. However, the further improvement of the photodetection performance is limited by the difficult heterogeneous integration or the inferior crystal quality via heteroepitaxy. Fortunately, 2D/3D van der Waals heterostructures (vdWH) combine the advantages of the two types of materials simultaneously, which may provide a new platform for developing high‐performance optoelectronic devices. Here, we first discuss the unique advantages of 2D/3D vdWH for the future development of photodetection field and simply introduce the structure categories, working mechanisms, and the typical fabrication methods of 2D/3D vdWH photodetector. Then, we outline the recent progress on 2D/3D vdWH‐based photodetection devices integrating 2DLMs with the traditional 3D semiconductor materials, including Si, Ge, GaAs, AlGaN, SiC, and so on. Finally, we highlight the current challenges and prospects of heterointegrating 2DLMs with traditional 3D semiconductors toward photodetection applications. image Photodetection ; Heterojunction ; Photodetector ; Materials science ; Semiconductor ; Optoelectronics ; Fabrication ; Wafer ; van der Waals force ; Nanotechnology ; Dangling bond ; Silicon ; Chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Ga2O3 and related materials
Authors: Pengwei Xiao | Zhoufan Zhang | Junjun Ge | Yalei Deng | Xufeng Chen | Jianrong Zhang | Zhengtao Deng | Yu Kambe | Dmitri V. Talapin | Yuanyuan Wang
Source: Nature Communications (article, 2023-01-04)
Field: Materials Science — Materials Chemistry

Surface passivation of intensely luminescent all-inorganic nanocrystals and their direct optical patterning All-inorganic nanocrystals (NCs) are of great importance in a range of electronic devices. However, current all-inorganic NCs suffer from limitations in their optical properties, such as low fluorescence efficiencies. Here, we develop a general surface treatment strategy to obtain intensely luminescent all-inorganic NCs (ILANs) by using designed metal salts with noncoordinating anions that play a dual role in the surface treatment process: (i) removing the original organic ligands and (ii) binding to unpassivated Lewis basic sites to preserve the photoluminescent (PL) properties of the NCs. The absolute photoluminescence quantum yields (PLQYs) of red-emitting CdSe/ZnS NCs, green-emitting CdSe/CdZnSeS/ZnS NCs and blue-emitting CdZnS/ZnS NCs in polar solvents are 97%, 80% and 72%, respectively. Further study reveals that the passivated Lewis basic sites of ILANs by metal cations boost the efficiency of radiative recombination of electron-hole pairs. While the passivation of Lewis basic sites leads to a high PLQY of ILANs, the exposed Lewis acidic sites provide the possibility for in situ tuning of the functions of NCs, creating opportunities for direct optical patterning of functional NCs with high resolution. Passivation ; Photoluminescence ; Nanocrystal ; Luminescence ; Materials science ; Nanotechnology ; Metal ; Light-emitting diode ; Photochemistry ; Optoelectronics ; Chemistry Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications ; Perovskite Materials and Applications
Authors: Xue Zhang | Xuelei Tian | Jing Qiao | Xinrui Fang | Kaiye Liu | Chang Liu | Jingpeng Lin | Lutong Li | Wei Liu | Jiurong Liu | Zhihui Zeng
Source: Small (article, 2023-05-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In‐Situ Fabrication of Sustainable‐N‐Doped‐Carbon‐Nanotube‐Encapsulated CoNi Heterogenous Nanocomposites for High‐Efficiency Electromagnetic Wave Absorption Developing carbon encapsulated magnetic composites with rational design of microstructure for achieving high-performance electromagnetic wave (EMW) absorption in a facile, sustainable, and energy-efficiency approach is highly demanded yet remains challenging. Here, a type of N-doped carbon nanotube (CNT) encapsulated CoNi alloy nanocomposites with diverse heterostructures are synthesized via the facile, sustainable autocatalytic pyrolysis of porous CoNi-layered double hydroxide/melamine. Specifically, the formation mechanism of the encapsulated structure and the effects of heterogenous microstructure and composition on the EMW absorption performance are ascertained. With the presence of melamine, CoNi alloy emerges its autocatalysis effect to generate N-doped CNTs, leading to unique heterostructure and high oxidation stability. The abundant heterogeneous interfaces induce strong interfacial polarization to EMWs and optimize impedance matching characteristic. Combined with the inherent high conductive and magnetic loss capabilities, the nanocomposites accomplish a high-efficiency EMW absorption performance even at a low filling ratio. The minimum reflection loss of -84.0 dB at the thickness of 3.2 mm and a maximum effective bandwidth of 4.3 GHz are obtained, comparable to the best EMW absorbers. Integrated with the facile, controllable, and sustainable preparation approach of the heterogenous nanocomposites, the work shows a great promise of the nanocarbon encapsulation protocol for achieving lightweight, high-performance EMW absorption materials. Carbon nanotube ; Materials science ; Nanocomposite ; Fabrication ; Absorption (acoustics) ; Doping ; In situ ; Nanotechnology ; Composite material ; Optoelectronics ; Chemistry ; Organic chemistry Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Chengfeng Pan | Hao Wang | Hongtao Wang | Parvathi Nair S | Qifeng Ruan | Simon Wredh | Yujie Ke | John You En Chan | Wang Zhang | Cheng‐Wei Qiu | Joel K. W. Yang
Source: Science Advances (article, 2023-12-20)
Field: Materials Science — Surfaces, Coatings and Films

3D-printed multilayer structures for high–numerical aperture achromatic metalenses Flat optics consisting of nanostructures of high-refractive index materials produce lenses with thin form factors that tend to operate only at specific wavelengths. Recent attempts to achieve achromatic lenses uncover a trade-off between the numerical aperture (NA) and bandwidth, which limits performance. Here, we propose a new approach to design high-NA, broadband, and polarization-insensitive multilayer achromatic metalenses (MAMs). We combine topology optimization and full-wave simulations to inversely design MAMs and fabricate the structures in low-refractive index materials by two-photon polymerization lithography. MAMs measuring 20 μm in diameter operating in the visible range of 400 to 800 nm with 0.5 and 0.7 NA were achieved with efficiencies of up to 42%. We demonstrate broadband imaging performance of the fabricated MAM under white light and RGB narrowband illuminations. These results highlight the potential of the 3D-printed multilayer structures for realizing broadband and multifunctional meta-devices with inverse design. Achromatic lens ; Broadband ; Materials science ; Optics ; Numerical aperture ; Narrowband ; Optoelectronics ; Refractive index ; Lithography ; Bandwidth (computing) ; Aperture (computer memory) ; 3D printing ; Wavelength ; Computer science ; Physics ; Telecommunications Optical Coatings and Gratings ; Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications
Authors: Tamae Seo | Koji Kubota | Hajime Ito
Source: Journal of the American Chemical Society (article, 2023-03-09)
Field: Chemistry — Physical and Theoretical Chemistry

Mechanochemistry-Directed Ligand Design: Development of a High-Performance Phosphine Ligand for Palladium-Catalyzed Mechanochemical Organoboron Cross-Coupling Mechanochemical synthesis that uses transition-metal catalysts has attracted significant attention due to its numerous advantages, including low solvent waste, short reaction times, and the avoidance of problems associated with the low solubility of starting materials. However, even though the mechanochemical reaction environment is largely different from that of homogeneous solution systems, transition-metal catalysts, which were originally developed for use in solution, have been used directly in mechanochemical reactions without any molecular-level modifications to ensure their suitability for mechanochemistry. Alas, this has limited the development of more efficient mechanochemical cross-coupling processes. Here, we report a conceptually distinct approach, whereby a mechanochemistry-directed design is used to develop ligands for mechanochemical Suzuki-Miyaura cross-coupling reactions. The ligand development was guided by the experimental observation of catalyst deactivation via the aggregation of palladium species, a problem that is particularly prominent in solid-state reactions. By embedding the ligand into a poly(ethylene glycol) (PEG) polymer, we found that phosphine-ligated palladium(0) species could be immobilized in the fluid phase created by the PEG chains, preventing the physical mixing of the catalyst into the crystalline solid phase and thus undesired catalyst deactivation. This catalytic system showed high catalytic activity in reactions of polyaromatic substrates close to room temperature. These substrates usually require elevated temperatures to be reactive in the presence of catalyst systems with conventional ligands such as SPhos. The present study hence provides important insights for the design of high-performance catalysts for solid-state reactions and has the potential to inspire the development of industrially attractive, almost solvent-free mechanochemical cross-coupling technologies. Mechanochemistry ; Chemistry ; Catalysis ; Palladium ; Ligand (biochemistry) ; Phosphine ; Coupling reaction ; Combinatorial chemistry ; Chemical engineering ; Organic chemistry Crystallography and molecular interactions ; Force Microscopy Techniques and Applications
Authors: Md. Nasim Khan | Yara van Ingen | Tribani Boruah | Adam McLauchlan | Thomas Wirth | Rebecca L. Melen
Source: Chemical Science (review, 2023-01-01)
Field: Chemistry — Organic Chemistry

Advances in CO<sub>2</sub> activation by frustrated Lewis pairs: from stoichiometric to catalytic reactions The rise of CO<sub>2</sub> concentrations in the environment due to anthropogenic activities results in global warming and threatens the future of humanity and biodiversity. To address excessive CO<sub>2</sub> emissions and its effects on climate change, efforts towards CO<sub>2</sub> capture and conversion into value adduct products such as methane, methanol, acetic acid, and carbonates have grown. Frustrated Lewis pairs (FLPs) can activate small molecules, including CO<sub>2</sub> and convert it into value added products. This review covers recent progress and mechanistic insights into intra- and inter-molecular FLPs comprised of varying Lewis acids and bases (from groups 13, 14, 15 of the periodic table as well as transition metals) that activate CO<sub>2</sub> in stoichiometric and catalytic fashion towards reduced products. Frustrated Lewis pair ; Stoichiometry ; Homogeneous ; Catalysis ; Lewis acids and bases ; Chemistry ; Physical chemistry ; Organic chemistry ; Thermodynamics ; Physics Organoboron and organosilicon chemistry ; Carbon dioxide utilization in catalysis ; Metal-Organic Frameworks: Synthesis and Applications