jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wang Jia | Yingxue Wang | Yanan Chen
Source: Materials (review, 2022-02-28)
Field: Materials Science — Materials Chemistry

Inverse Design of Materials by Machine Learning It is safe to say that every invention that has changed the world has depended on materials. At present, the demand for the development of materials and the invention or design of new materials is becoming more and more urgent since peoples' current production and lifestyle needs must be changed to help mitigate the climate. Structure-property relationships are a vital paradigm in materials science. However, these relationships are often nonlinear, and the pattern is likely to change with length scales and time scales, posing a huge challenge. With the development of physics, statistics, computer science, etc., machine learning offers the opportunity to systematically find new materials. Especially by inverse design based on machine learning, one can make use of the existing knowledge without attempting mathematical inversion of the relevant integrated differential equation of the electronic structure but by using backpropagation to overcome local minimax traps and perform a fast calculation of the gradient information for a target function concerning the design variable to find the optimizations. The methodologies have been applied to various materials including polymers, photonics, inorganic materials, porous materials, 2-D materials, etc. Different types of design problems require different approaches, for which many algorithms and optimization approaches have been demonstrated in different scenarios. In this mini-review, we will not specifically sum up machine learning methodologies, but will provide a more material perspective and summarize some cut-edging studies. Computer science ; Function (biology) ; Minimax ; Inverse ; Artificial intelligence ; Industrial engineering ; Inverse problem ; Machine learning ; Mathematical optimization ; Engineering ; Mathematics Machine Learning in Materials Science ; Thermal properties of materials ; Nanowire Synthesis and Applications
Authors: Chunyu Liu | Shang‐Fu Yuan | Song Wang | Zong‐Jie Guan | De‐en Jiang | Quan‐Ming Wang
Source: Nature Communications (article, 2022-04-19)
Field: Materials Science — Materials Chemistry

Structural transformation and catalytic hydrogenation activity of amidinate-protected copper hydride clusters Copper hydrides are important hydrogenation catalysts, but their poor stability hinders the practical applications. Ligand engineering is an effective strategy to tackle this issue. An amidinate ligand, N,N'-Di(5-trifluoromethyl-2-pyridyl)formamidinate (Tf-dpf) with four N-donors has been applied as a protecting agent in the synthesis of stable copper hydride clusters: Cu<sub>11</sub>H<sub>3</sub>(Tf-dpf)<sub>6</sub>(OAc)<sub>2</sub> (Cu<sub>11</sub>) with three interfacial μ<sub>5</sub>-H and [Cu<sub>12</sub>H<sub>3</sub>(Tf-dpf)<sub>6</sub>(OAc)<sub>2</sub>]·OAc (Cu<sub>12</sub>) with three interstitial μ<sub>6</sub>-H. A solvent-triggered reversible interconversion between Cu<sub>11</sub> and Cu<sub>12</sub> has been observed thanks to the flexibility of Tf-dpf. Cu<sub>11</sub> shows high activity in the reduction of 4-nitrophenol to 4-aminophenol, while Cu<sub>12</sub> displays very low activity. Deuteration experiments prove that the type of hydride is the key in dictating the catalytic activity, for the interfacial μ<sub>5</sub>-H species in Cu<sub>11</sub> are involved in the catalytic cycle whereas the interstitial μ<sub>6</sub>-H species in Cu<sub>12</sub> are not. This work highlights the role of hydrides with regard to catalytic hydrogenation activity. Hydride ; Copper ; Catalysis ; Transformation (genetics) ; Chemistry ; Catalytic hydrogenation ; Combinatorial chemistry ; Metal ; Biochemistry ; Organic chemistry ; Gene Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Hui Xu | Shuang Li | You‐Shuo Liu
Source: Signal Transduction and Targeted Therapy (review, 2022-07-11)
Field: Materials Science — Materials Chemistry

Nanoparticles in the diagnosis and treatment of vascular aging and related diseases Aging-induced alternations of vasculature structures, phenotypes, and functions are key in the occurrence and development of vascular aging-related diseases. Multiple molecular and cellular events, such as oxidative stress, mitochondrial dysfunction, vascular inflammation, cellular senescence, and epigenetic alterations are highly associated with vascular aging physiopathology. Advances in nanoparticles and nanotechnology, which can realize sensitive diagnostic modalities, efficient medical treatment, and better prognosis as well as less adverse effects on non-target tissues, provide an amazing window in the field of vascular aging and related diseases. Throughout this review, we presented current knowledge on classification of nanoparticles and the relationship between vascular aging and related diseases. Importantly, we comprehensively summarized the potential of nanoparticles-based diagnostic and therapeutic techniques in vascular aging and related diseases, including cardiovascular diseases, cerebrovascular diseases, as well as chronic kidney diseases, and discussed the advantages and limitations of their clinical applications. Medicine ; Oxidative stress ; Inflammation ; Senescence ; Epigenetics ; Bioinformatics ; Pathology ; Biology ; Immunology ; Internal medicine Advanced Nanomaterials in Catalysis ; Neurological Disease Mechanisms and Treatments ; Advanced Glycation End Products research
Authors: Shan Zhou | Jiahui Li | Jun Lu | Haihua Liu | Ji‐Young Kim | Ahyoung Kim | Lehan Yao | Chang Liu | Qian Chang | Zachary D. Hood | Xiaoying Lin | Wenxiang Chen | Thomas E. Gage | Ilke Arslan | Alex Travesset | Kai Sun | Nicholas A. Kotov | Qian Chen
Source: Nature (article, 2022-11-28)
Field: Materials Science — Materials Chemistry

Chiral assemblies of pinwheel superlattices on substrates Superlattice ; van der Waals force ; Chirality (physics) ; Materials science ; Phase (matter) ; Substrate (aquarium) ; Chemical physics ; Nanotechnology ; Condensed matter physics ; Physics ; Chiral symmetry ; Optoelectronics ; Molecule ; Quantum mechanics Quantum Dots Synthesis And Properties ; Spectroscopy and Quantum Chemical Studies ; Characterization and Applications of Magnetic Nanoparticles
Authors: Austin D. Sendek | Brandi Ransom | Ekin D. Cubuk | Lenson A. Pellouchoud | Jagjit Nanda | Evan J. Reed
Source: Advanced Energy Materials (article, 2022-06-29)
Field: Materials Science — Materials Chemistry

Machine Learning Modeling for Accelerated Battery Materials Design in the Small Data Regime Abstract Machine learning (ML)‐based approaches to battery design are relatively new but demonstrate significant promise for accelerating the timeline for new materials discovery, process optimization, and cell lifetime prediction. Battery modeling represents an interesting and unconventional application area for ML, as datasets are often small but some degree of physical understanding of the underlying processes may exist. This review article provides discussion and analysis of several important and increasingly common questions: how ML‐based battery modeling works, how much data are required, how to judge model performance, and recommendations for building models in the small data regime. This article begins with an introduction to ML in general, highlighting several important concepts for small data applications. Previous ionic conductivity modeling efforts are discussed in depth as a case study to illustrate these modeling concepts. Finally, an overview of modeling efforts in major areas of battery design is provided and several areas for promising future efforts are identified, within the context of typical small data constraints. Timeline ; Battery (electricity) ; Context (archaeology) ; Computer science ; Process (computing) ; Small data ; Data science ; Experimental data ; Machine learning ; Industrial engineering ; Artificial intelligence ; Systems engineering ; Engineering ; Power (physics) Machine Learning in Materials Science ; Advanced Battery Technologies Research ; Advancements in Battery Materials
Authors: Dobrina Tsvetkova | Stefka Ivanova
Source: Molecules (review, 2022-04-11)
Field: Materials Science — Biomaterials

Application of Approved Cisplatin Derivatives in Combination Therapy against Different Cancer Diseases The problems with anticancer therapy are resistance and toxicity. From 3000 Cisplatin derivatives tested as antitumor agents, most of them have been rejected, due to toxicity. The aim of current study is the comparison of therapeutic combinations of the currently applied in clinical practice: Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin, Lobaplatin, Heptaplatin, and Satraplatin. The literature data show that the strategies for the development of platinum anticancer agents and bypassing of resistance to Cisplatin derivatives and their toxicity are: combination therapy, Pt IV prodrugs, the targeted nanocarriers. The very important strategy for the improvement of the antitumor effect against different cancers is synergistic combination of Cisplatin derivatives with: (1) anticancer agents-Fluorouracil, Gemcitabine, Cytarabine, Fludarabine, Pemetrexed, Ifosfamide, Irinotecan, Topotecan, Etoposide, Amrubicin, Doxorubicin, Epirubicin, Vinorelbine, Docetaxel, Paclitaxel, Nab-Paclitaxel; (2) modulators of resistant mechanisms; (3) signaling protein inhibitors-Erlotinib; Bortezomib; Everolimus; (4) and immunotherapeutic drugs-Atezolizumab, Avelumab, Bevacizumab, Cemiplimab, Cetuximab, Durvalumab, Erlotinib, Imatinib, Necitumumab, Nimotuzumab, Nivolumab, Onartuzumab, Panitumumab, Pembrolizumab, Rilotumumab, Trastuzumab, Tremelimumab, and Sintilimab. An important approach for overcoming the drug resistance and reduction of toxicity of Cisplatin derivatives is the application of nanocarriers (polymers and liposomes), which provide improved targeted delivery, increased intracellular penetration, selective accumulation in tumor tissue, and enhanced therapeutic efficacy. The advantages of combination therapy are maximum removal of tumor cells in different phases; prevention of resistance; inhibition of the adaptation of tumor cells and their mutations; and reduction of toxicity. Pharmacology ; Docetaxel ; Medicine ; Cisplatin ; Gemcitabine ; Combination therapy ; Erlotinib ; Carboplatin ; Cetuximab ; Nedaplatin ; Chemotherapy ; Cancer ; Internal medicine ; Epidermal growth factor receptor ; Colorectal cancer Nanoparticle-Based Drug Delivery ; Cancer Treatment and Pharmacology ; Metal complexes synthesis and properties
Authors: Kang Du | Hamdi Barkaoui | Xudong Zhang | Limin Jin | Qinghai Song | Shumin Xiao
Source: Nanophotonics (review, 2022-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optical metasurfaces towards multifunctionality and tunability Optical metasurfaces is a rapidly developing research field driven by its exceptional applications for creating easy-to-integrate ultrathin planar optical devices. The tight confinement of the local electromagnetic fields in resonant photonic nanostructures can boost many optical effects and offer novel opportunities for the nanoscale control of light-matter interactions. However, once the structure-only metasurfaces are fabricated, their functions will be fixed, which limits it to make breakthroughs in practical applications. Recently, persistent efforts have led to functional multiplexing. Besides, dynamic light manipulation based on metasurfaces has been demonstrated, providing a footing ground for arbitrary light control in full space-time dimensions. Here, we review the latest research progress in multifunctional and tunable metasurfaces. Firstly, we introduce the evolution of metasurfaces and then present the concepts, the basic principles, and the design methods of multifunctional metasurface. Then with more details, we discuss how to realize metasurfaces with both multifunctionality and tunability. Finally, we also foresee various future research directions and applications of metasurfaces including innovative design methods, new material platforms, and tunable metasurfaces based metadevices. Photonics ; Computer science ; Nanotechnology ; Planar ; Multiplexing ; Metamaterial ; Nanophotonics ; Nanoscopic scale ; Field (mathematics) ; Materials science ; Optoelectronics ; Telecommunications Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Tiancheng Pu | Jiacheng Chen | Weifeng Tu | Jing Xu | Yi‐Fan Han | Israel E. Wachs | Minghui Zhu
Source: Journal of Catalysis (article, 2022-07-30)
Field: Materials Science — Materials Chemistry

Dependency of CO2 methanation on the strong metal-support interaction for supported Ni/CeO2 catalysts Methanation ; Catalysis ; Chemistry ; X-ray photoelectron spectroscopy ; Amorphous solid ; Chemical engineering ; Metal ; Heterogeneous catalysis ; Nanoparticle ; Transition metal ; Inorganic chemistry ; Crystallography ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Carbon dioxide utilization in catalysis
Authors: János Daru | Harald Forbert | Jörg Behler | Dominik Marx
Source: Physical Review Letters (article, 2022-11-23)
Field: Materials Science — Materials Chemistry

Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark Coupled cluster theory is a general and systematic electronic structure method, but in particular the highly accurate "gold standard" coupled cluster singles, doubles and perturbative triples, CCSD(T), can only be applied to small systems. To overcome this limitation, we introduce a framework to transfer CCSD(T) accuracy of finite molecular clusters to extended condensed phase systems using a high-dimensional neural network potential. This approach, which is automated, allows one to perform high-quality coupled cluster molecular dynamics, CCMD, as we demonstrate for liquid water including nuclear quantum effects. The machine learning strategy is very efficient, generic, can be systematically improved, and is applicable to a variety of complex systems. Cluster (spacecraft) ; Benchmark (surveying) ; Coupled cluster ; Molecular dynamics ; Computer science ; Statistical physics ; Phase (matter) ; Variety (cybernetics) ; Quantum ; Complex system ; Physics ; Quantum mechanics ; Molecule ; Artificial intelligence Machine Learning in Materials Science ; Quantum, superfluid, helium dynamics ; Advanced Chemical Physics Studies
Authors: Lynn R. Terry | Sage Sanders | Rebecca H. Potoff | Jacob W. Kruel | Manan Jain | Huiyuan Guo
Source: Analytical Science Advances (review, 2022-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Applications of surface‐enhanced Raman spectroscopy in environmental detection As the human population grows, the anthropogenic impacts from various agricultural and industrial processes produce unwanted contaminants in the environment. The accurate, sensitive and rapid detection of such contaminants is vital for human health and safety. Surface-enhanced Raman spectroscopy (SERS) is a valuable analytical tool with wide applications in environmental contaminant monitoring. The aim of this review is to summarize recent advancements within SERS research as it applies to environmental detection, with a focus on research published or accessible from January 2021 through December 2021 including early-access publications. Our goal is to provide a wide breadth of information that can be used to provide background knowledge of the field, as well as inform and encourage further development of SERS techniques in protecting environmental quality and safety. Specifically, we highlight the characteristics of effective SERS nanosubstrates, and explore methods for the SERS detection of inorganic, organic, and biological contaminants including heavy metals, pharmaceuticals, plastic particles, synthetic dyes, pesticides, viruses, bacteria and mycotoxins. We also discuss the current limitations of SERS technologies in environmental detection and propose several avenues for future investigation. We encourage researchers to fill in the identified gaps so that SERS can be implemented in a real-world environment more effectively and efficiently, ultimately providing reliable and timely data to help and make science-based strategies and policies to protect environmental safety and public health. Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Materials science ; Spectroscopy ; Surface (topology) ; Analytical Chemistry (journal) ; Environmental science ; Environmental chemistry ; Nanotechnology ; Chemistry ; Optics ; Raman scattering ; Physics ; Mathematics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Cristina de la Encarnación | Dorleta Jiménez de Aberasturi | Luis M. Liz‐Marzán
Source: Advanced Drug Delivery Reviews (review, 2022-08-06)
Field: Materials Science — Biomaterials

Multifunctional plasmonic-magnetic nanoparticles for bioimaging and hyperthermia Nanotechnology ; Materials science ; Plasmon ; Magnetic nanoparticles ; Nanoparticle ; Plasmonic nanoparticles ; Iron oxide nanoparticles ; Colloidal gold ; Magnetic hyperthermia ; Nanomedicine ; Biocompatibility ; Nanostructure ; Optoelectronics Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Nur Alia Sheh Omar | Yap Wing Fen | Irmawati Ramli | Hazwani Suhaila Hashim | Nur Syahira Md Ramdzan | Nurul Illya Muhamad Fauzi
Source: Nanomaterials (review, 2022-07-11)
Field: Materials Science — Materials Chemistry

A Review on Carbon Dots: Synthesis, Characterization and Its Application in Optical Sensor for Environmental Monitoring The development of carbon dots (CDs), either using green or chemical precursors, has inevitably led to their wide range application, from bioimaging to optoelectronic devices. The reported precursors and properties of these CDs have opened new opportunities for the future development of high-quality CDs and applications. Green precursors were classified into fruits, vegetables, flowers, leaves, seeds, stem, crop residues, fungi/bacteria species, and waste products, while the chemical precursors were classified into acid reagents and non-acid reagents. This paper quickly reviews ten years of the synthesis of CDs using green and chemical precursors. The application of CDs as sensing materials in optical sensor techniques for environmental monitoring, including the detection of heavy metal ions, phenol, pesticides, and nitroaromatic explosives, was also discussed in this review. This profound review will offer knowledge for the upcoming community of researchers interested in synthesizing high-quality CDs for various applications. Nanotechnology ; Carbon fibers ; Characterization (materials science) ; Metal ions in aqueous solution ; Reagent ; Materials science ; Environmental chemistry ; Chemistry ; Metal ; Organic chemistry Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis
Authors: Viktória B‐Béres | Csilla Stenger‐Kovács | Krisztina Buczkó | Judit Padisák | Géza B. Selmeczy | Edina Lengyel | Kálmán Tapolczai
Source: Hydrobiologia (article, 2022-09-01)
Field: Materials Science — Biomaterials

Ecosystem services provided by freshwater and marine diatoms Abstract Diatoms, a unique group of algae colonising a wide range of aquatic habitats and contributing to human well-being in many ways. We list and summarise these services using the classification of the Millennium Ecosystem Assessment (MEA), i.e. supporting, regulating, provisioning and cultural services. The most relevant supporting services are photosynthesis and primary production, as well as sediment formation. They also play a key role in nutrient cycling and habitat provisioning and serve as food for many organisms. Regulating services as oxygen production, climate control or sediment stabilisation are difficult to discuss without diatoms. Many provisioning services, directly used by humans, can be obtained from diatoms. These are tangible products such as medicines and immunostimulants but direct technologies such as wastewater treatment, micro- and nanotechnologies were also developed using diatoms. Studying of the past, present, and future linked to diatoms as a tool for palaeolimnology, ecological status assessment of waters and climate modelling is essential. Finally, the impressive morphology and ornaments of diatom frustules make them one of the most spectacular microorganisms, inspiring artists or providing a number of educational opportunities. Therefore, protecting aquatic habitats they inhabit is not simply a nature conservation issue but the key for human well-being in the future. Provisioning ; Ecosystem services ; Habitat ; Aquatic ecosystem ; Ecology ; Primary producers ; Ecosystem ; Environmental resource management ; Environmental science ; Biology ; Nutrient ; Phytoplankton ; Computer science Diatoms and Algae Research ; Marine and coastal ecosystems ; Microbial Community Ecology and Physiology
Authors: Zijie Yang | Siyuan Lv | Yueying Zhang | Jing Wang | Li Jun Jiang | Xiaoteng Jia | Chenguang Wang | Xu Yan | Peng Sun | Yu Duan | Fangmeng Liu | Geyu Lu
Source: Nano-Micro Letters (article, 2022-02-05)
Field: Materials Science — Materials Chemistry

Self-Assembly 3D Porous Crumpled MXene Spheres as Efficient Gas and Pressure Sensing Material for Transient All-MXene Sensors Environmentally friendly degradable sensors with both hazardous gases and pressure efficient sensing capabilities are highly desired for various promising applications, including environmental pollution monitoring/prevention, wisdom medical, wearable smart devices, and artificial intelligence. However, the transient gas and pressure sensors based on only identical sensing material that concurrently meets the above detection needs have not been reported. Here, we present transient all-MXene NO<sub>2</sub> and pressure sensors employing three-dimensional porous crumpled MXene spheres prepared by ultrasonic spray pyrolysis technology as the sensing layer, accompanied with water-soluble polyvinyl alcohol substrates embedded with patterned MXene electrodes. The gas sensor achieves a ppb-level of highly selective NO<sub>2</sub> sensing, with a response of up to 12.11% at 5 ppm NO<sub>2</sub> and a detection range of 50 ppb-5 ppm, while the pressure sensor has an extremely wide linear pressure detection range of 0.14-22.22 kPa and fast response time of 34 ms. In parallel, all-MXene NO<sub>2</sub> and pressure sensors can be rapidly degraded in medical H<sub>2</sub>O<sub>2</sub> within 6 h. This work provides a new avenue toward environmental monitoring, human physiological signal monitoring, and recyclable transient electronics. Transient (computer programming) ; SPHERES ; Porosity ; Materials science ; Porous medium ; Nanotechnology ; Computer science ; Composite material ; Engineering ; Aerospace engineering MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Gas Sensing Nanomaterials and Sensors