jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Puneet Mishra | Dário Passos | Federico Marini | Jun‐Li Xu | José Manuel Amigo | Aoife Gowen | Jeroen J. Jansen | Alessandra Biancolillo | Jean‐Michel Roger | Douglas N. Rutledge | Alison Nordon
Source: TrAC Trends in Analytical Chemistry (article, 2022-10-21)
Field: Chemistry — Analytical Chemistry

Deep learning for near-infrared spectral data modelling: Hypes and benefits Deep learning (DL) is emerging as a new tool to model spectral data acquired in analytical experiments. Although applications are flourishing, there is also much interest currently observed in the scientific community on the use of DL for spectral data modelling. This paper provides a critical and comprehensive review of the major benefits, and potential pitfalls, of current DL tecnhiques used for spectral data modelling. Although this work focuses on DL for the modelling of near-infrared (NIR) spectral data in chemometric tasks, many of the findings can be expanded to cover other spectral techniques. Finally, empirical guidelines on the best practice for the use of DL for the modelling of spectral data are provided. Flourishing ; Computer science ; Deep learning ; Spectral analysis ; Data science ; Artificial intelligence ; Machine learning ; Physics ; Spectroscopy Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Remote-Sensing Image Classification
Authors: Kaimin Du | Jing Feng | Xuan Gao | Hongjie Zhang
Source: Light Science & Applications (review, 2022-07-13)
Field: Materials Science — Materials Chemistry

Nanocomposites based on lanthanide-doped upconversion nanoparticles: diverse designs and applications Lanthanide-doped upconversion nanoparticles (UCNPs) have aroused extraordinary interest due to the unique physical and chemical properties. Combining UCNPs with other functional materials to construct nanocomposites and achieve synergistic effect abound recently, and the resulting nanocomposites have shown great potentials in various fields based on the specific design and components. This review presents a summary of diverse designs and synthesis strategies of UCNPs-based nanocomposites, including self-assembly, in-situ growth and epitaxial growth, as well as the emerging applications in bioimaging, cancer treatments, anti-counterfeiting, and photocatalytic fields. We then discuss the challenges, opportunities, and development tendency for developing UCNPs-based nanocomposites. Nanocomposite ; Photon upconversion ; Nanotechnology ; Materials science ; Lanthanide ; Nanoparticle ; Doping ; Rare earth ; Chemistry ; Optoelectronics ; Organic chemistry ; Metallurgy Luminescence Properties of Advanced Materials ; Advanced Photocatalysis Techniques ; Perovskite Materials and Applications
Authors: Kelvin Pak Shing Cheung | Jian Fang | Kallol Mukherjee | Andranik Mihranyan | Vladimir Gevorgyan
Source: Science (article, 2022-12-15)
Field: Chemistry — Organic Chemistry

Asymmetric intermolecular allylic C–H amination of alkenes with aliphatic amines Aliphatic allylic amines are found in a great variety of complex and biorelevant molecules. The direct allylic C-H amination of alkenes serves as the most straightforward method toward these motifs. However, use of widely available internal alkenes with aliphatic amines in this transformation remains a synthetic challenge. In particular, palladium catalysis faces the twin challenges of inefficient coordination of Pd(II) to internal alkenes but excessively tight and therefore inhibitory coordination of Pd(II) by basic aliphatic amines. We report a general solution to these problems. The developed protocol, in contrast to a classical Pd(II/0) scenario, operates through a blue light-induced Pd(0/I/II) manifold with mild aryl bromide oxidant. This open-shell approach also enables enantio- and diastereoselective allylic C-H amination. Allylic rearrangement ; Amination ; Chemistry ; Palladium ; Bromide ; Catalysis ; Intermolecular force ; Aryl ; Molecule ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions
Authors: Zhenyu Wu | Peng Zhu | David A. Cullen | Yongfeng Hu | Qiangqiang Yan | Shan‐Cheng Shen | Feng-Yang Chen | Haoran Yu | Mohsen Shakouri | Jose D. Arregui-Mena | Amirkoushyar Ziabari | Alisa R. Paterson | Hai‐Wei Liang | Haotian Wang
Source: Nature Synthesis (article, 2022-08-04)
Field: Materials Science — Materials Chemistry

A general synthesis of single atom catalysts with controllable atomic and mesoporous structures Mesoporous material ; Catalysis ; Atom (system on chip) ; Metal ; Materials science ; Nanotechnology ; Diffusion ; Matrix (chemical analysis) ; Chemistry ; Physics ; Thermodynamics ; Computer science ; Metallurgy ; Organic chemistry ; Composite material Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Stavros K. Kariofillis | Shutian Jiang | A. Zuranski | Shivaani S. Gandhi | Jesus I. Martinez Alvarado | Abigail G. Doyle
Source: Journal of the American Chemical Society (article, 2022-01-05)
Field: Chemistry — Organic Chemistry

Using Data Science To Guide Aryl Bromide Substrate Scope Analysis in a Ni/Photoredox-Catalyzed Cross-Coupling with Acetals as Alcohol-Derived Radical Sources Ni/photoredox catalysis has emerged as a powerful platform for C(sp<sup>2</sup>)-C(sp<sup>3</sup>) bond formation. While many of these methods typically employ aryl bromides as the C(sp<sup>2</sup>) coupling partner, a variety of aliphatic radical sources have been investigated. In principle, these reactions enable access to the same product scaffolds, but it can be hard to discern which method to employ because nonstandardized sets of aryl bromides are used in scope evaluation. Herein, we report a Ni/photoredox-catalyzed (deutero)methylation and alkylation of aryl halides where benzaldehyde di(alkyl) acetals serve as alcohol-derived radical sources. Reaction development, mechanistic studies, and late-stage derivatization of a biologically relevant aryl chloride, fenofibrate, are presented. Then, we describe the integration of data science techniques, including DFT featurization, dimensionality reduction, and hierarchical clustering, to delineate a diverse and succinct collection of aryl bromides that is representative of the chemical space of the substrate class. By superimposing scope examples from published Ni/photoredox methods on this same chemical space, we identify areas of sparse coverage and high versus low average yields, enabling comparisons between prior art and this new method. Additionally, we demonstrate that the systematically selected scope of aryl bromides can be used to quantify population-wide reactivity trends and reveal sources of possible functional group incompatibility with supervised machine learning. Chemistry ; Photoredox catalysis ; Aryl ; Combinatorial chemistry ; Chemical space ; Alkylation ; Substrate (aquarium) ; Organic chemistry ; Alkyl ; Catalysis ; Drug discovery Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Doreen Chan | Jun‐Chau Chien | Eneko Axpe | Louis Blankemeier | Samuel W. Baker | Sarath Swaminathan | Victoria A. Piunova | Dmitry Yu. Zubarev | Caitlin L. Maikawa | Abigail K. Grosskopf | Joseph L. Mann | H. Tom Soh | Eric A. Appel
Source: Advanced Materials (article, 2022-04-07)
Field: Materials Science — Surfaces, Coatings and Films

Combinatorial Polyacrylamide Hydrogels for Preventing Biofouling on Implantable Biosensors Biofouling on the surface of implanted medical devices and biosensors severely hinders device functionality and drastically shortens device lifetime. Poly(ethylene glycol) and zwitterionic polymers are currently considered "gold-standard" device coatings to reduce biofouling. To discover novel anti-biofouling materials, a combinatorial library of polyacrylamide-based copolymer hydrogels is created, and their ability is screened to prevent fouling from serum and platelet-rich plasma in a high-throughput parallel assay. It is found that certain nonintuitive copolymer compositions exhibit superior anti-biofouling properties over current gold-standard materials, and machine learning is used to identify key molecular features underpinning their performance. For validation, the surfaces of electrochemical biosensors are coated with hydrogels and their anti-biofouling performance in vitro and in vivo in rodent models is evaluated. The copolymer hydrogels preserve device function and enable continuous measurements of a small-molecule drug in vivo better than gold-standard coatings. The novel methodology described enables the discovery of anti-biofouling materials that can extend the lifetime of real-time in vivo sensing devices. Biofouling ; Self-healing hydrogels ; Materials science ; Polyacrylamide ; Biosensor ; Nanotechnology ; Polymer science ; Polymer chemistry ; Biology ; Biochemistry Polymer Surface Interaction Studies ; Graphene and Nanomaterials Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Zefeng Huang | Bing Chen | Biyun Ren | Dong Tu | Zhaofeng Wang | Chunfeng Wang | Yuantian Zheng | Xu Li | Dong Wang | Zhanbing Ren | Sicen Qu | Zhuyang Chen | Chen Xu | Yu Fu | Dengfeng Peng
Source: Advanced Science (review, 2022-11-13)
Field: Materials Science — Materials Chemistry

Smart Mechanoluminescent Phosphors: A Review of Strontium‐Aluminate‐Based Materials, Properties, and Their Advanced Application Technologies Mechanoluminescence, a smart luminescence phenomenon in which light energy is directly produced by a mechanical force, has recently received significant attention because of its important applications in fields such as visible strain sensing and structural health monitoring. Up to present, hundreds of inorganic and organic mechanoluminescent smart materials have been discovered and studied. Among them, strontium-aluminate-based materials are an important class of inorganic mechanoluminescent materials for fundamental research and practical applications attributed to their extremely low force/pressure threshold of mechanoluminescence, efficient photoluminescence, persistent afterglow, and a relatively low synthesis cost. This paper presents a systematic and comprehensive review of strontium-aluminate-based luminescent materials' mechanoluminescence phenomena, mechanisms, material synthesis techniques, and related applications. Besides of summarizing the early and the latest research on this material system, an outlook is provided on its environmental, energy issue and future applications in smart wearable devices, advanced energy-saving lighting and displays. Mechanoluminescence ; Phosphor ; Materials science ; Persistent luminescence ; Nanotechnology ; Luminescence ; Optoelectronics ; Thermoluminescence Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Acoustic Wave Resonator Technologies
Authors: Xiandong Liu | Christophe Tournassat | Sylvain Grangeon | Andrey G. Kalinichev | Yoshio Takahashi | Maria Marques Fernandes
Source: Nature Reviews Earth & Environment (review, 2022-06-14)
Field: Materials Science — Biomaterials

Molecular-level understanding of metal ion retention in clay-rich materials Clay minerals ; Adsorption ; Chemistry ; Environmental remediation ; Ion exchange ; Redox ; Metal ions in aqueous solution ; Precipitation ; Metal ; Nucleation ; Chemical engineering ; Inorganic chemistry ; Ion ; Mineralogy ; Organic chemistry Clay minerals and soil interactions ; Soil and Unsaturated Flow ; Adsorption and biosorption for pollutant removal
Authors: Heather J. Kulik | Thomas Hammerschmidt | Jonathan Schmidt | Silvana Botti | Miguel A. L. Marques | Mario Boley | Matthias Scheffler | Milica Todorović | Patrick Rinke | Corey Oses | Andriy Smolyanyuk | Stefano Curtarolo | Alexandre Tkatchenko | Albert P. Bartók | Sergei Manzhos | Manabu Ihara | Tucker Carrington | Jörg Behler | Olexandr Isayev | Max Veit | Andrea Grisafi | Jigyasa Nigam | Michele Ceriotti | Kristof T. Schütt | Julia Westermayr | Michael Gastegger | Reinhard J. Maurer | Bhupalee Kalita | Kieron Burke | Ryo Nagai | Ryosuke Akashi | Osamu Sugino | Jan Hermann | Frank Noé | Sebastiano Pilati | Claudia Draxl | M Kuban | Santiago Rigamonti | Markus Scheidgen | Marco Esters | David Hicks | Cormac Toher | Prasanna V. Balachandran | Isaac Tamblyn | Steve Whitelam | Colin Bellinger | Luca M. Ghiringhelli
Source: Electronic Structure (article, 2022-02-21)
Field: Materials Science — Materials Chemistry

Roadmap on Machine learning in electronic structure Abstract In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century. Field (mathematics) ; Computer science ; Artificial intelligence ; Data science ; Paradigm shift ; Informatics ; Management science ; Cognitive science ; Epistemology ; Engineering ; Psychology ; Mathematics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; X-ray Diffraction in Crystallography
Authors: Jana Wieme | Kaveh Mollazade | Ioannis Malounas | Manuela Zude-Sasse | Ming Zhao | Aoife Gowen | Dimitrios Argyropoulos | Spyros Fountas | Jonathan Van Beek
Source: Biosystems Engineering (review, 2022-09-05)
Field: Chemistry — Analytical Chemistry

Application of hyperspectral imaging systems and artificial intelligence for quality assessment of fruit, vegetables and mushrooms: A review Over the last two decades, research in hyperspectral imaging has been increasing and its use in horticulture is expected to be spreading in the coming years. The emerging techniques are currently gaining interest of the research community. However, there are still challenges to the applicability. In this review we demonstrate that hyperspectral imaging can be used as an effective tool for fruit, vegetables and mushrooms in assessing quality parameters related to well defined variables that can be analysed in the laboratory, as well as complex properties such as maturity, ripeness, detection of biotic defects, physiological disorders, mechanical damages, and sensory quality. Therefore, this paper starts by giving an overview of the quality concept of produce, measuring principles, theory and analysis of hyperspectral imaging systems. Then, emerging techniques to monitor and assess quality parameters, both pre- and postharvest, are described, as well as applications of these are reviewed and discussed. Afterwards, this review proceeds by illustrating the current and potential use of artificial intelligence and its subdomains, machine learning and deep learning, for hyperspectral imaging analysis in horticulture. Lastly, some challenges and considerations for future research are highlighted, including improvement of data availability, possible solutions for an improved integration of artificial intelligence and the transfer of knowledge from research parameters to parameters relevant for industrial stakeholders. Hyperspectral imaging ; Quality (philosophy) ; Ripeness ; Computer science ; Artificial intelligence ; Systems engineering ; Engineering ; Biology Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Postharvest Quality and Shelf Life Management
Authors: Stefania Marano | Emiliano Laudadio | Cristina Minnelli | Pierluigi Stipa
Source: Polymers (review, 2022-04-18)
Field: Materials Science — Biomaterials

Tailoring the Barrier Properties of PLA: A State-of-the-Art Review for Food Packaging Applications It is now well recognized that the production of petroleum-based packaging materials has created serious ecological problems for the environment due to their resistance to biodegradation. In this context, substantial research efforts have been made to promote the use of biodegradable films as sustainable alternatives to conventionally used packaging materials. Among several biopolymers, poly(lactide) (PLA) has found early application in the food industry thanks to its promising properties and is currently one of the most industrially produced bioplastics. However, more efforts are needed to enhance its performance and expand its applicability in this field, as packaging materials need to meet precise functional requirements such as suitable thermal, mechanical, and gas barrier properties. In particular, improving the mass transfer properties of materials to water vapor, oxygen, and/or carbon dioxide plays a very important role in maintaining food quality and safety, as the rate of typical food degradation reactions (i.e., oxidation, microbial development, and physical reactions) can be greatly reduced. Since most reviews dealing with the properties of PLA have mainly focused on strategies to improve its thermal and mechanical properties, this work aims to review relevant strategies to tailor the barrier properties of PLA-based materials, with the ultimate goal of providing a general guide for the design of PLA-based packaging materials with the desired mass transfer properties. Bioplastic ; Food packaging ; Context (archaeology) ; Biochemical engineering ; Biodegradation ; Materials science ; Environmentally friendly ; Nanotechnology ; Process engineering ; Waste management ; Mechanical engineering ; Engineering ; Chemistry ; Organic chemistry biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Microplastics and Plastic Pollution
Authors: Oluwakemi Ebenezer | Michael Shapi | Jack A. Tuszyński
Source: Biomedicines (review, 2022-05-12)
Field: Chemistry — Organic Chemistry

A Review of the Recent Development in the Synthesis and Biological Evaluations of Pyrazole Derivatives Pyrazoles are five-membered heterocyclic compounds that contain nitrogen. They are an important class of compounds for drug development; thus, they have attracted much attention. In the meantime, pyrazole derivatives have been synthesized as target structures and have demonstrated numerous biological activities such as antituberculosis, antimicrobial, antifungal, and anti-inflammatory. This review summarizes the results of published research on pyrazole derivatives synthesis and biological activities. The published research works on pyrazole derivatives synthesis and biological activities between January 2018 and December 2021 were retrieved from the Scopus database and reviewed accordingly. Pyrazole ; Antifungal ; Antimicrobial ; Combinatorial chemistry ; Chemistry ; Biology ; Organic chemistry ; Microbiology Synthesis and biological activity ; Synthesis and Biological Evaluation ; Multicomponent Synthesis of Heterocycles
Authors: Rui Zhang | Fabian Kießling | Twan Lammers | Roger M. Pallares
Source: Drug Delivery and Translational Research (article, 2022-08-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Clinical translation of gold nanoparticles Gold nanoparticles display unique physicochemical features, which can be useful for therapeutic purposes. After two decades of preclinical progress, gold nanoconstructs are slowly but steadily transitioning into clinical trials. Although initially thought to be "magic golden bullets" that could be used to treat a wide range of diseases, current consensus has moved toward a more realistic approach, where gold nanoformulations are being investigated to treat specific disorders. These therapeutic applications are dictated by the pharmacokinetics and biodistribution profiles of gold nanoparticles. Here, we analyze the current clinical landscape of therapeutic gold nanoconstructs, discuss the shared characteristics that allowed for their transition from bench to bedside, and examine existing hurdles that need to be overcome before they can be approved for clinical use. Colloidal gold ; Nanotechnology ; Biodistribution ; Gold standard (test) ; Clinical trial ; Computer science ; Medicine ; Medical physics ; Nanoparticle ; Materials science ; Chemistry ; Pathology ; Internal medicine Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery
Authors: Bokai Liu | N. Vu‐Bac | Xiaoying Zhuang | Xiaolong Fu | Timon Rabczuk
Source: Composites Science and Technology (article, 2022-04-18)
Field: Materials Science — Materials Chemistry

Stochastic integrated machine learning based multiscale approach for the prediction of the thermal conductivity in carbon nanotube reinforced polymeric composites Thermal conductivity ; Support vector machine ; Multivariate adaptive regression splines ; Materials science ; Gradient boosting ; Carbon nanotube ; Random forest ; Boosting (machine learning) ; Particle swarm optimization ; Machine learning ; Artificial intelligence ; Computer science ; Composite material ; Mathematical optimization ; Regression analysis ; Mathematics ; Bayesian multivariate linear regression Thermal properties of materials ; Composite Material Mechanics ; Carbon Nanotubes in Composites
Authors: Yao Xie | Yapai Song | Guotao Sun | Pengfei Hu | Artur Bednarkiewicz | Lining Sun
Source: Light Science & Applications (article, 2022-05-20)
Field: Materials Science — Materials Chemistry

Lanthanide-doped heterostructured nanocomposites toward advanced optical anti-counterfeiting and information storage The continuously growing importance of information storage, transmission, and authentication impose many new demands and challenges for modern nano-photonic materials and information storage technologies, both in security and storage capacity. Recently, luminescent lanthanide-doped nanomaterials have drawn much attention in this field because of their photostability, multimodal/multicolor/narrowband emissions, and long luminescence lifetime. Here, we report a multimodal nanocomposite composed of lanthanide-doped upconverting nanoparticle and EuSe semiconductor, which was constructed by utilizing a cation exchange strategy. The nanocomposite can emit blue and white light under 365 and 394 nm excitation, respectively. Meanwhile, the nanocomposites show different colors under 980 nm laser excitation when the content of Tb<sup>3+</sup> ions is changed in the upconversion nanoparticles. Moreover, the time-gating technology is used to filter the upconversion emission of a long lifetime from Tb<sup>3+</sup> or Eu<sup>3+</sup>, and the possibilities for modulating the emission color of the nanocomposites are further expanded. Based on the advantage of multiple tunable luminescence, the nanocomposites are designed as optical modules to load optical information. This work enables multi-dimensional storage of information and provides new insights into the design and fabrication of next-generation storage materials. Doping ; Materials science ; Information storage ; Optical storage ; Nanocomposite ; Lanthanide ; Nanotechnology ; Rare earth ; Optoelectronics ; Computer science ; Chemistry ; Metallurgy ; Information retrieval Nanocluster Synthesis and Applications ; Luminescence Properties of Advanced Materials ; Quantum Dots Synthesis And Properties