jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ilyes Batatia | Dávid Péter Kovács | Gregor N. C. Simm | Christoph Ortner | Gábor Csányi
Source: arXiv (Cornell University) (preprint, 2022-06-15)
Field: Materials Science — Materials Chemistry

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using other approaches in terms of accuracy. However, most MPNNs suffer from high computational cost and poor scalability. We propose that these limitations arise because MPNNs only pass two-body messages leading to a direct relationship between the number of layers and the expressivity of the network. In this work, we introduce MACE, a new equivariant MPNN model that uses higher body order messages. In particular, we show that using four-body messages reduces the required number of message passing iterations to just two, resulting in a fast and highly parallelizable model, reaching or exceeding state-of-the-art accuracy on the rMD17, 3BPA, and AcAc benchmark tasks. We also demonstrate that using higher order messages leads to an improved steepness of the learning curves. Parallelizable manifold ; Scalability ; Message passing ; Computer science ; Artificial neural network ; Equivariant map ; Benchmark (surveying) ; Distributed computing ; Theoretical computer science ; Artificial intelligence ; Algorithm ; Mathematics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Neural Networks and Applications
Authors: Ping Song | Zhonglei Ma | Hua Qiu | Yifan Ru | Junwei Gu
Source: Nano-Micro Letters (article, 2022-01-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Efficiency Electromagnetic Interference Shielding of rGO@FeNi/Epoxy Composites with Regular Honeycomb Structures With the rapid development of fifth-generation mobile communication technology and wearable electronic devices, electromagnetic interference and radiation pollution caused by electromagnetic waves have attracted worldwide attention. Therefore, the design and development of highly efficient EMI shielding materials are of great importance. In this work, the three-dimensional graphene oxide (GO) with regular honeycomb structure (GH) is firstly constructed by sacrificial template and freeze-drying methods. Then, the amino functionalized FeNi alloy particles (f-FeNi) are loaded on the GH skeleton followed by in-situ reduction to prepare rGH@FeNi aerogel. Finally, the rGH@FeNi/epoxy EMI shielding composites with regular honeycomb structure is obtained by vacuum-assisted impregnation of epoxy resin. Benefitting from the construction of regular honeycomb structure and electromagnetic synergistic effect, the rGH@FeNi/epoxy composites with a low rGH@FeNi mass fraction of 2.1 wt% (rGH and f-FeNi are 1.2 and 0.9 wt%, respectively) exhibit a high EMI shielding effectiveness (EMI SE) of 46 dB, which is 5.8 times of that (8 dB) for rGO/FeNi/epoxy composites with the same rGO/FeNi mass fraction. At the same time, the rGH@FeNi/epoxy composites also possess excellent thermal stability (heat-resistance index and temperature at the maximum decomposition rate are 179.1 and 389.0 °C respectively) and mechanical properties (storage modulus is 8296.2 MPa). Materials science ; Epoxy ; Composite material ; Electromagnetic shielding ; Graphene ; EMI ; Mass fraction ; Electromagnetic interference ; Oxide ; Honeycomb structure ; Honeycomb ; Metallurgy ; Nanotechnology ; Electronic engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Cellular and Composite Structures
Authors: Yali Zhang | Junwei Gu
Source: Nano-Micro Letters (article, 2022-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Perspective for Developing Polymer-Based Electromagnetic Interference Shielding Composites The rapid development of aerospace weapons and equipment, wireless base stations and 5G communication technologies has put forward newer and higher requirements for the comprehensive performances of polymer-based electromagnetic interference (EMI) shielding composites. However, most of currently prepared polymer-based EMI shielding composites are still difficult to combine high performance and multi-functionality. In response to this, based on the research works of relevant researchers as well as our research group, three possible directions to break through the above bottlenecks are proposed, including construction of efficient conductive networks, optimization of multi-interfaces for lightweight and multifunction compatibility design. The future development trends in three directions are prospected, and it is hoped to provide certain theoretical basis and technical guidance for the preparation, research and development of polymer-based EMI shielding composites. Electromagnetic shielding ; Composite material ; Electromagnetic interference ; Perspective (graphical) ; Materials science ; Interference (communication) ; Computer science ; Telecommunications Electromagnetic wave absorption materials ; Dielectric materials and actuators ; Advanced Antenna and Metasurface Technologies
Authors: Roman Bender | Damien Féron | D. J. Mills | Stefan Ritter | Ralph Bäßler | Dirk Bettge | Iris De Graeve | Arne Dugstad | Sabrina Grassini | T. Hack | Maroš Halama | En‐Hou Han | Thomas Harder | Gareth Hinds | Jean Kittel | Romina Krieg | Christofer Leygraf | Laure Martinelli | J.M.C. Mol | Delphine Neff | Jan‐Olov Nilsson | Inger Odnevall Wallinder | Steve Paterson | Shiladitya Paul | Tomáš Prošek | Michael Raupach | Reynier I. Revilla | F. Ropital | Helmut Schweigart | E. Szala | Herman Terryn | Johan Tidblad | Sannakaisa Virtanen | P. Volovitch | David Watkinson | Marc Wilms | George Winning | Mikhail L. Zheludkevich
Source: Materials and Corrosion (article, 2022-07-07)
Field: Materials Science — Materials Chemistry

Corrosion challenges towards a sustainable society Abstract A global transition towards more sustainable, affordable and reliable energy systems is being stimulated by the Paris Agreement and the United Nation's 2030 Agenda for Sustainable Development. This poses a challenge for the corrosion industry, as building climate‐resilient energy systems and infrastructures brings with it a long‐term direction, so as a result the long‐term behaviour of structural materials (mainly metals and alloys) becomes a major prospect. With this in mind “Corrosion Challenges Towards a Sustainable Society” presents a series of cases showing the importance of corrosion protection of metals and alloys in the development of energy production to further understand the science of corrosion, and bring the need for research and the consequences of corrosion into public and political focus. This includes emphasis on the limitation of greenhouse gas emissions, on the lifetime of infrastructures, implants, cultural heritage artefacts, and a variety of other topics. Corrosion ; Greenhouse gas ; Sustainable development ; Sustainable energy ; Politics ; Variety (cybernetics) ; Cultural heritage ; Political science ; Natural resource economics ; Environmental planning ; Business ; Engineering ; Architectural engineering ; Environmental science ; Materials science ; Computer science ; Metallurgy ; Economics ; Geology ; Renewable energy Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Olayinka O. Ajani | King T. Iyaye | Olabisi Theresa Ademosun
Source: RSC Advances (review, 2022-01-01)
Field: Chemistry — Organic Chemistry

Recent advances in chemistry and therapeutic potential of functionalized quinoline motifs – a review Quinoline, which consists of benzene fused with <i>N</i>-heterocyclic pyridine, has received considerable attention as a core template in drug design because of its broad spectrum of bioactivity. This review aims to present the recent advances in chemistry, medicinal potential and pharmacological applications of quinoline motifs to unveil their substantial efficacies for future drug development. Essential information in all the current and available literature used was accessed and retrieved using different search engines and databases, including Scopus, ISI Web of Knowledge, Google and PUBMED. Numerous derivatives of the bioactive quinolines have been harnessed <i>via</i> expeditious synthetic approaches, as highlighted herein. This review reveals that quinoline is an indisputable pharmacophore due to its tremendous benefits in medicinal chemistry research and other valuable areas of human endeavour. The recent <i>in vivo</i> and <i>in vitro</i> screening reported by scientists is highlighted herein, which may pave the way for novel drug development. Owing to the array of information available and highlighted herein on the medicinal potential of quinoline and its functionalized derivatives, a new window of opportunity may be opened to medicinal chemists to access more biomolecular quinolines for future drug development. Quinoline ; Pyridine ; Combinatorial chemistry ; Chemistry ; Benzene ; Broad spectrum ; Nanotechnology ; Organic chemistry ; Materials science Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Click Chemistry and Applications
Authors: Patricia Skowronek | Marvin Thielert | Eugenia Voytik | Maria C. Tanzer | Fynn M. Hansen | Sander Willems | Özge Karayel | Andreas‐David Brunner | Florian Meier | Matthias Mann
Source: Molecular & Cellular Proteomics (article, 2022-08-06)
Field: Chemistry — Spectroscopy

Rapid and In-Depth Coverage of the (Phospho-)Proteome With Deep Libraries and Optimal Window Design for dia-PASEF Data-independent acquisition (DIA) methods have become increasingly attractive in mass spectrometry-based proteomics because they enable high data completeness and a wide dynamic range. Recently, we combined DIA with parallel accumulation-serial fragmentation (dia-PASEF) on a Bruker trapped ion mobility (IM) separated quadrupole time-of-flight mass spectrometer. This requires alignment of the IM separation with the downstream mass selective quadrupole, leading to a more complex scheme for dia-PASEF window placement compared with DIA. To achieve high data completeness and deep proteome coverage, here we employ variable isolation windows that are placed optimally depending on precursor density in the m/z and IM plane. This is implemented in the freely available py_diAID (Python package for DIA with an automated isolation design) package. In combination with in-depth project-specific proteomics libraries and the Evosep liquid chromatography system, we reproducibly identified over 7700 proteins in a human cancer cell line in 44 min with quadruplicate single-shot injections at high sensitivity. Even at a throughput of 100 samples per day (11 min liquid chromatography gradients), we consistently quantified more than 6000 proteins in mammalian cell lysates by injecting four replicates. We found that optimal dia-PASEF window placement facilitates in-depth phosphoproteomics with very high sensitivity, quantifying more than 35,000 phosphosites in a human cancer cell line stimulated with an epidermal growth factor in triplicate 21 min runs. This covers a substantial part of the regulated phosphoproteome with high sensitivity, opening up for extensive systems-biological studies. Proteomics ; Mass spectrometry ; Proteome ; Phosphoproteomics ; Chemistry ; Chromatography ; Computer science ; Biochemistry ; Protein phosphorylation ; Phosphorylation Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Zhaoyi Li | Raphaël Pestourie | Joon‐Suh Park | Yao‐Wei Huang | Steven G. Johnson | Federico Capasso
Source: Nature Communications (article, 2022-05-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse design enables large-scale high-performance meta-optics reshaping virtual reality Meta-optics has achieved major breakthroughs in the past decade; however, conventional forward design faces challenges as functionality complexity and device size scale up. Inverse design aims at optimizing meta-optics design but has been currently limited by expensive brute-force numerical solvers to small devices, which are also difficult to realize experimentally. Here, we present a general inverse-design framework for aperiodic large-scale (20k × 20k λ<sup>2</sup>) complex meta-optics in three dimensions, which alleviates computational cost for both simulation and optimization via a fast approximate solver and an adjoint method, respectively. Our framework naturally accounts for fabrication constraints via a surrogate model. In experiments, we demonstrate aberration-corrected metalenses working in the visible with high numerical aperture, poly-chromatic focusing, and large diameter up to the centimeter scale. Such large-scale meta-optics opens a new paradigm for applications, and we demonstrate its potential for future virtual-reality platforms by using a meta-eyepiece and a laser back-illuminated micro-Liquid Crystal Display. Computer science ; Aperiodic graph ; Optics ; Solver ; Scale (ratio) ; Virtual reality ; Computational science ; Physics ; Artificial intelligence ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Photonic Crystals and Applications
Authors: Ai He | Zhiwei Jiang | Yue Wu | Hadeel Hussain | Jonathan Rawle | Michael E. Briggs | Marc A. Little | Andrew G. Livingston | Andrew I. Cooper
Source: Nature Materials (article, 2022-01-10)
Field: Chemistry — Organic Chemistry

A smart and responsive crystalline porous organic cage membrane with switchable pore apertures for graded molecular sieving Membranes with high selectivity offer an attractive route to molecular separations, where technologies such as distillation and chromatography are energy intensive. However, it remains challenging to fine tune the structure and porosity in membranes, particularly to separate molecules of similar size. Here, we report a process for producing composite membranes that comprise crystalline porous organic cage films fabricated by interfacial synthesis on a polyacrylonitrile support. These membranes exhibit ultrafast solvent permeance and high rejection of organic dyes with molecular weights over 600 g mol<sup>-1</sup>. The crystalline cage film is dynamic, and its pore aperture can be switched in methanol to generate larger pores that provide increased methanol permeance and higher molecular weight cut-offs (1,400 g mol<sup>-1</sup>). By varying the water/methanol ratio, the film can be switched between two phases that have different selectivities, such that a single, 'smart' crystalline membrane can perform graded molecular sieving. We exemplify this by separating three organic dyes in a single-stage, single-membrane process. Permeance ; Membrane ; Porosity ; Polyacrylonitrile ; Solvent ; Methanol ; Selectivity ; Polymer Supramolecular Chemistry and Complexes ; Covalent Organic Framework Applications ; Ionic liquids properties and applications
Authors: Shaofang Zhang | Yonghui Li | Si Sun | Ling Liu | Xiaoyu Mu | Shuhu Liu | Menglu Jiao | Xinzhu Chen | Ke Chen | Huizhen Ma | Tuo Li | Xiaoyu Liu | Hao Wang | Jianning Zhang | Yang Jiang | Xiaodong Zhang
Source: Nature Communications (article, 2022-08-12)
Field: Materials Science — Materials Chemistry

Single-atom nanozymes catalytically surpassing naturally occurring enzymes as sustained stitching for brain trauma Regenerable nanozymes with high catalytic stability and sustainability are promising substitutes for naturally-occurring enzymes but are limited by insufficient and non-selective catalytic activities. Herein, we developed single-atom nanozymes of RhN<sub>4</sub>, VN<sub>4</sub>, and Fe-Cu-N<sub>6</sub> with catalytic activities surpassing natural enzymes. Notably, Rh/VN<sub>4</sub> preferably forms an Rh/V-O-N<sub>4</sub> active center to decrease reaction energy barriers and mediates a "two-sided oxygen-linked" reaction path, showing 4 and 5-fold higher affinities in peroxidase-like activity than the FeN<sub>4</sub> and natural horseradish peroxidase. Furthermore, RhN<sub>4</sub> presents a 20-fold improved affinity in the catalase-like activity compared to the natural catalase; Fe-Cu-N<sub>6</sub> displays selectivity towards the superoxide dismutase-like activity; VN<sub>4</sub> favors a 7-fold higher glutathione peroxidase-like activity than the natural glutathione peroxidase. Bioactive sutures with Rh/VN<sub>4</sub> show recyclable catalytic features without apparent decay in 1 month and accelerate the scalp healing from brain trauma by promoting the vascular endothelial growth factor, regulating the immune cells like macrophages, and diminishing inflammation. Chemistry ; Catalysis ; Horseradish peroxidase ; Catalase ; Glutathione peroxidase ; Superoxide dismutase ; Peroxidase ; Enzyme ; Antioxidant ; Reactive oxygen species ; GPX1 ; Combinatorial chemistry ; Biochemistry ; Stereochemistry ; Biophysics ; Biology Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoparticles: synthesis and applications
Authors: Mario Krenn | Qianxiang Ai | Senja Barthel | Nessa Carson | Angelo Frei | Nathan C. Frey | Pascal Friederich | Théophile Gaudin | Alberto Alexander Gayle | Kevin Maik Jablonka | Rafael F. Lameiro | Dominik Lemm | Alston Lo | Seyed Mohamad Moosavi | José Manuel Nápoles-Duarte | AkshatKumar Nigam | Robert Pollice | Kohulan Rajan | Ulrich Schatzschneider | Philippe Schwaller | Marta Skreta | Berend Smit | Felix Strieth‐Kalthoff | Chong Sun | Gary Tom | Guido Falk von Rudorff | Andrew Z. Wang | Andrew Dickson White | Adamo Young | Rose Yu | Alán Aspuru‐Guzik
Source: Patterns (review, 2022-10-01)
Field: Materials Science — Materials Chemistry

SELFIES and the future of molecular string representations Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool to represent molecular graphs, and the most popular molecular string representation, Smiles, has powered cheminformatics since the late 1980s. However, in the context of AI and ML in chemistry, Smiles has several shortcomings-most pertinently, most combinations of symbols lead to invalid results with no valid chemical interpretation. To overcome this issue, a new language for molecules was introduced in 2020 that guarantees 100% robustness: SELF-referencing embedded string (Selfies). Selfies has since simplified and enabled numerous new applications in chemistry. In this perspective, we look to the future and discuss molecular string representations, along with their respective opportunities and challenges. We propose 16 concrete future projects for robust molecular representations. These involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages, and interpretability for both humans and machines. We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science. Cheminformatics ; Computer science ; String (physics) ; Artificial intelligence ; Interpretability ; Context (archaeology) ; Popularity ; Representation (politics) ; Perspective (graphical) ; Data science ; Cognitive science ; Chemistry ; Computational chemistry ; Physics ; Theoretical physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Various Chemistry Research Topics
Authors: Aaron Döring | Elena V. Ushakova | Andrey L. Rogach
Source: Light Science & Applications (review, 2022-03-27)
Field: Materials Science — Materials Chemistry

Chiral carbon dots: synthesis, optical properties, and emerging applications Carbon dots are luminescent carbonaceous nanoparticles that can be endowed with chiral properties, making them particularly interesting for biomedical applications due to their low cytotoxicity and facile synthesis. In recent years, synthetic efforts leading to chiral carbon dots with other attractive optical properties such as two-photon absorption and circularly polarized light emission have flourished. We start this review by introducing examples of molecular chirality and its origins and providing a summary of chiroptical spectroscopy used for its characterization. Then approaches used to induce chirality in nanomaterials are reviewed. In the main part of this review we focus on chiral carbon dots, introducing their fabrication techniques such as bottom-up and top-down chemical syntheses, their morphology, and optical/chiroptical properties. We then consider emerging applications of chiral carbon dots in sensing, bioimaging, and catalysis, and conclude this review with a summary and future challenges. Chirality (physics) ; Nanotechnology ; Materials science ; Nanomaterials ; Carbon fibers ; Asymmetric carbon ; Nanoparticle ; Nanophotonics ; Quantum dot ; Optically active ; Chemistry ; Physics ; Organic chemistry ; Chiral symmetry Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Do Yee Hoo | Zhen Li Low | Darren Yi Sern Low | Siah Ying Tang | Sivakumar Manickam | Khang Wei Tan | Zhen Hong Ban
Source: Ultrasonics Sonochemistry (review, 2022-09-23)
Field: Materials Science — Biomaterials

Ultrasonic cavitation: An effective cleaner and greener intensification technology in the extraction and surface modification of nanocellulose With rising consumer demand for natural products, a greener and cleaner technology, i.e., ultrasound-assisted extraction, has received immense attention given its effective and rapid isolation for nanocellulose compared to conventional methods. Nevertheless, the application of ultrasound on a commercial scale is limited due to the challenges associated with process optimization, high energy requirement, difficulty in equipment design and process scale-up, safety and regulatory issues. This review aims to narrow the research gap by placing the current research activities into perspectives and highlighting the diversified applications, significant roles, and potentials of ultrasound to ease future developments. In recent years, enhancements have been reported with ultrasound assistance, including a reduction in extraction duration, minimization of the reliance on harmful chemicals, and, most importantly, improved yield and properties of nanocellulose. An extensive review of the strengths and weaknesses of ultrasound-assisted treatments has also been considered. Essentially, the cavitation phenomena enhance the extraction efficiency through an increased mass transfer rate between the substrate and solvent due to the implosion of microbubbles. Optimization of process parameters such as ultrasonic intensity, duration, and frequency have indicated their significance for improved efficiency. Nanocellulose ; Process engineering ; Process (computing) ; Materials science ; Ultrasound ; Implosion ; Microbubbles ; Surface modification ; Extraction (chemistry) ; Pulp and paper industry ; Nanotechnology ; Computer science ; Biochemical engineering ; Mechanical engineering ; Chemical engineering ; Chemistry ; Engineering ; Chromatography ; Acoustics Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics