jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jovana Mitrovic | Gabriella Richey | Sarah Kim | Mustafa O. Güler
Source: Langmuir (review, 2023-08-17)
Field: Materials Science — Biomaterials

Peptide Hydrogels and Nanostructures Controlling Biological Machinery Peptides are versatile building blocks for the fabrication of various nanostructures that result in the formation of hydrogels and nanoparticles. Precise chemical functionalization promotes discrete structure formation, causing controlled bioactivity and physical properties for functional materials development. The conjugation of small molecules on amino acid side chains determines their intermolecular interactions in addition to their intrinsic peptide characteristics. Molecular information affects the peptide structure, formation, and activity. In this Perspective, peptide building blocks, nanostructure formation mechanisms, and the properties of these peptide materials are discussed with the results of recent publications. Bioinstructive and stimuli-responsive peptide materials have immense impacts on the nanomedicine field including drug delivery, cellular engineering, regenerative medicine, and biomedicine. Self-healing hydrogels ; Peptide ; Nanotechnology ; Nanomedicine ; Nanostructure ; Drug delivery ; Regenerative medicine ; Biomolecule ; Chemistry ; Nanoparticle ; Materials science ; Combinatorial chemistry ; Biochemistry ; Organic chemistry Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Junwen Xie | Gang Zhou | Yuxuan Sun | Fei Zhang | Feiyu Kang | Baohua Li | Yun Zhao | Yinhang Zhang | Wei Feng | Qingbin Zheng
Source: Small (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Multifunctional Liquid Metal‐Bridged Graphite Nanoplatelets/Aramid Nanofiber Film for Thermal Management Miniaturization of modern micro-electronic devices urges the development of multi-functional thermal management materials. Traditional polymer composite-based thermal management materials are promising candidates, but they suffer from single functionality, high cost, and low fire-resistance. Herein, a multifunctional liquid metal (LM)-bridged graphite nanoplatelets (GNPs)/ aramid nanofibers (ANFs) film is fabricated via a facile vacuum-assisted self-assembly approach followed by compression. ANFs serve as interfacial binders to link LM and GNPs together via hydrogen bondings and π-π interactions, while LM bridges the adjacent layer of GNPs to endow a fast thermal transport by phonons and electrons. The resultant composite films exhibit a high bidirectional thermal conductivity (In-plane: 29.5 W m<sup>-1</sup>K<sup>-1</sup> and through-plane: 5.3 W m<sup>-1</sup>K<sup>-1</sup>), offering a reliable and effective cooling. Moreover, the as-fabricated composite films exhibit superior flame-retardance (peak of heat release rate of 4000J g<sup>-1</sup>), outstanding Joule heating performance (200 °C at supplied voltage of 3.5 V), and excellent electromagnetic interference shielding effectiveness (EMI SE of 62 dB). This work provides an efficient avenue to fabricate multifuntional thermal management materials for micro-electronic devices, battery thermal management, and artificial intelligence. Materials science ; Thermal conductivity ; Composite material ; Graphite ; Composite number ; Nanofiber ; Carbon nanotube ; Nanocomposite ; Nanotechnology ; Miniaturization ; Aramid ; Thermal management of electronic devices and systems ; Fiber ; Mechanical engineering Thermal properties of materials ; Electromagnetic wave absorption materials ; Thermal Radiation and Cooling Technologies
Authors: Vladimir V. Gusev | Duncan Adamson | Argyrios Deligkas | Dmytro Antypov | Christopher M. Collins | Piotr Krysta | Igor Potapov | George R. Darling | Matthew S. Dyer | Paul G. Spirakis | Matthew J. Rosseinsky
Source: Nature (article, 2023-07-05)
Field: Materials Science — Materials Chemistry

Optimality guarantees for crystal structure prediction Crystal structure prediction ; Maxima and minima ; Heuristics ; Energy minimization ; Computer science ; Minification ; Mathematical optimization ; Crystal structure ; Algorithm ; Mathematics ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Chemical Physics Studies
Authors: Mustafa Majid Rashak Al-Fartoos | Anurag Roy | Tapas K. Mallick | Asif Ali Tahir
Source: Nanomaterials (review, 2023-07-05)
Field: Materials Science — Materials Chemistry

Advancing Thermoelectric Materials: A Comprehensive Review Exploring the Significance of One-Dimensional Nano Structuring Amidst the global challenges posed by pollution, escalating energy expenses, and the imminent threat of global warming, the pursuit of sustainable energy solutions has become increasingly imperative. Thermoelectricity, a promising form of green energy, can harness waste heat and directly convert it into electricity. This technology has captivated attention for centuries due to its environmentally friendly characteristics, mechanical stability, versatility in size and substrate, and absence of moving components. Its applications span diverse domains, encompassing heat recovery, cooling, sensing, and operating at low and high temperatures. However, developing thermoelectric materials with high-performance efficiency faces obstacles such as high cost, toxicity, and reliance on rare-earth elements. To address these challenges, this comprehensive review encompasses pivotal aspects of thermoelectricity, including its historical context, fundamental operating principles, cutting-edge materials, and innovative strategies. In particular, the potential of one-dimensional nanostructuring is explored as a promising avenue for advancing thermoelectric technology. The concept of one-dimensional nanostructuring is extensively examined, encompassing various configurations and their impact on the thermoelectric properties of materials. The profound influence of one-dimensional nanostructuring on thermoelectric parameters is also thoroughly discussed. The review also provides a comprehensive overview of large-scale synthesis methods for one-dimensional thermoelectric materials, delving into the measurement of thermoelectric properties specific to such materials. Finally, the review concludes by outlining prospects and identifying potential directions for further advancements in the field. Thermoelectric effect ; Thermoelectric materials ; Context (archaeology) ; Electricity ; Nanotechnology ; Thermoelectric generator ; Engineering physics ; Materials science ; Computer science ; Engineering ; Electrical engineering ; Physics Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications ; Thermal properties of materials
Authors: Crescentia Yazhini | Georgeena Mathew | Masakazu Anpo | Guillaume Maurin | Wonyong Choi | Bernaurdshaw Neppolian
Source: Advanced Optical Materials (article, 2023-10-15)
Field: Chemistry — Inorganic Chemistry

Decoding the Mechanistic Strategies of Lanthanide‐based Luminescent Metal‐Organic Frameworks towards Antibiotic Detection Abstract Antibiotics have successfully been developed and used widely in clinical therapeutics for many years to treat bacterial infections, resulting in their unregulated discharge into waterbodies, which adversely affects the flora and fauna. This triggers alarming health issues that ascertain the need to develop suitable sensors for the detection and removal of persitent antibiotic pollutants. Several reports have been made on lanthanide‐based luminescent metal‐organic frameworks (MOFs) as one of the best‐known chemosensors that render efficient and selective detection of antibiotics owing to their intrinsic luminescent response. Herein, the recent advancements in lanthanide‐based MOFs for recognizing antibiotics are reviewed with a detailed discussion on the mechanistic routes of detection. Also, the possible transitions between the energy levels of lanthanides and the unique photophysical attributes of lanthanide‐organic hybrids are critically assessed. Further, the performance of the reported chemosensors based on their detection range, the limit of detection, stability, reproducibility, and practical feasibility are extensively explored. These unique aspects of this review provide a solid prospect for designing innovative and ingenious fluorescent probes. Lanthanide ; Metal-organic framework ; Materials science ; Nanotechnology ; Antibiotics ; Luminescence ; Biochemical engineering ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Advanced Nanomaterials in Catalysis
Authors: Michaël Lobet | Nathaniel Kinsey | Iñigo Liberal | Hümeyra Çağlayan | Paloma A. Huidobro | Emanuele Galiffi | J. R. Mejía-Salazar | Giovanna Palermo | Zubin Jacob | Nicolò Maccaferri
Source: ACS Photonics (review, 2023-10-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

New Horizons in Near-Zero Refractive Index Photonics and Hyperbolic Metamaterials The engineering of the spatial and temporal properties of both the electric permittivity and the refractive index of materials is at the core of photonics. When vanishing to zero, those two variables provide efficient knobs to control light-matter interactions. This Perspective aims at providing an overview of the state of the art and the challenges in emerging research areas where the use of near-zero refractive index and hyperbolic metamaterials is pivotal, in particular, light and thermal emission, nonlinear optics, sensing applications, and time-varying photonics. Photonics ; Metamaterial ; Refractive index ; Photonic metamaterial ; Transformation optics ; Permittivity ; Optics ; Physics ; Materials science ; Optoelectronics ; Dielectric Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Thermal Radiation and Cooling Technologies
Authors: Eric W. Deutsch | Juan Antonio Vizcaíno | Andrew R. Jones | Pierre‐Alain Binz | Henry Lam | Joshua Klein | Wout Bittremieux | Yasset Pérez‐Riverol | David L. Tabb | Mathias Walzer | Sylvie Ricard‐Blum | Henning Hermjakob | Steffen Neumann | Tytus D. Mak | Shin Kawano | Luis Mendoza | Tim Van Den Bossche | Ralf Gabriels | Nuno Bandeira | Jeremy Carver | Benjamin Pullman | Zhi Sun | Nils Hoffmann | Jim Shofstahl | Yunping Zhu | Luana Licata | Federica Quaglia | Silvio C. E. Tosatto | Sandra Orchard
Source: Journal of Proteome Research (review, 2023-01-10)
Field: Chemistry — Spectroscopy

Proteomics Standards Initiative at Twenty Years: Current Activities and Future Work The Human Proteome Organization (HUPO) Proteomics Standards Initiative (PSI) has been successfully developing guidelines, data formats, and controlled vocabularies (CVs) for the proteomics community and other fields supported by mass spectrometry since its inception 20 years ago. Here we describe the general operation of the PSI, including its leadership, working groups, yearly workshops, and the document process by which proposals are thoroughly and publicly reviewed in order to be ratified as PSI standards. We briefly describe the current state of the many existing PSI standards, some of which remain the same as when originally developed, some of which have undergone subsequent revisions, and some of which have become obsolete. Then the set of proposals currently being developed are described, with an open call to the community for participation in the forging of the next generation of standards. Finally, we describe some synergies and collaborations with other organizations and look to the future in how the PSI will continue to promote the open sharing of data and thus accelerate the progress of the field of proteomics. Human proteome project ; Data science ; Work (physics) ; Process (computing) ; Proteomics ; Political science ; Computer science ; Engineering ; Biology Advanced Proteomics Techniques and Applications ; Biomedical Text Mining and Ontologies ; Metabolomics and Mass Spectrometry Studies
Authors: Run Li | Shiliang Zhang | Rufan Zhang
Source: Chemistry - Methods (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

Recent Progress in Artificial Structural Colors and their Applications in Fibers and Textiles Abstract Structural colors have been regarded as an ideal alternative to pigments because of the advantages of environmental friendliness, resistance to fading, especially in the fields of textile dyeing and printing, which is highly polluted in traditional ways and needs to be upgraded. They are generated by the interaction between the micro/nano structure of the material surface and the incident light, which is closely related to the sizes and periods of the structures. Based on different nano arrangements, the structures can be roughly divided into photonic crystals and non‐photonic crystals. In this review, we summarized recent research progress in structural coloration of fibers and textiles. Learning from nature, researchers proposed various methods to fabricate biomimetic structural colors, and the applications of structural colored fibers and textiles were extended. The challenges and perspectives were also presented. Hopefully, reference for the design and preparation of structural color‐based textiles can be inspired. Structural coloration ; Textile ; Dyeing ; Colored ; Nanotechnology ; Biomimetics ; Iridescence ; Structural material ; Materials science ; Photonics ; Photonic crystal ; Computer science ; Composite material ; Optics ; Optoelectronics ; Physics Photochromic and Fluorescence Chemistry ; Photonic Crystals and Applications ; Polydiacetylene-based materials and applications
Authors: Mengru Li | Qing Hui Zhi | Jinlu Li | Cheng‐Wen Wu | Xuewen Jiang | Zhiyu Min | Rui Zhang | Hailong Wang | Haibin Wang | Bingbing Fan
Source: Journal of Materiomics (article, 2023-12-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sr(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3: A novel high-entropy perovskite oxide with enhanced electromagnetic wave absorption properties Perovskite materials (ABO3) possess a wealth of elements selectable and exhibit a diverse range of octahedral transformations. The emergence of high-entropy perovskite ceramics provides a fresh perspective for advancing the field of wave-absorbing materials. In this study, we concentrate on the wet chemical synthesis of a high-entropy perovskite oxide, Sr(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3, and investigate its crystal structure, microstructure, chemical composition, magnetic properties, and microwave absorbing capabilities. The results indicate that when sintered at a temperature of 1350 °C, the sample achieves a minimum reflection loss of −54.0 dB at a frequency of 9.68 GHz, accompanied by a maximum effective absorption bandwidth (EAB) of 7.44 GHz at the thickness of 1.8 mm. The high-entropy design of the B-site induces distortions of oxygen vacancy and octahedral structure of the perovskite material. This leads to the fine tuning of its dielectric and magnetic properties, thereby endowing perovskite with excellent electromagnetic wave absorption capabilities. Consequently, perovskite emerges as a promising new electromagnetic wave absorption material with significant potential. Materials science ; Perovskite (structure) ; Reflection loss ; Dielectric ; Microstructure ; Microwave ; Ceramic ; Absorption (acoustics) ; Oxide ; Mineralogy ; Chemical engineering ; Optoelectronics ; Composite number ; Composite material ; Metallurgy ; Chemistry Electromagnetic wave absorption materials ; Dielectric properties of ceramics ; Microwave Dielectric Ceramics Synthesis
Authors: Andrea Palone | Guillem Casadevall | Sergi Ruiz‐Barragán | Arnau Call | Sílvia Osuna | Massimo Bietti | Miguel Costas
Source: Journal of the American Chemical Society (article, 2023-07-11)
Field: Chemistry — Organic Chemistry

C–H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C–H Bonds Enantioselective C-H oxidation is a standing chemical challenge foreseen as a powerful tool to transform readily available organic molecules into precious oxygenated building blocks. Here, we describe a catalytic enantioselective hydroxylation of tertiary C-H bonds in cyclohexane scaffolds with H<sub>2</sub>O<sub>2</sub>, an evolved manganese catalyst that provides structural complementary to the substrate similarly to the lock-and-key recognition operating in enzymatic active sites. Theoretical calculations unveil that enantioselectivity is governed by the precise fitting of the substrate scaffold into the catalytic site, through a network of complementary weak non-covalent interactions. Stereoretentive C(<i>sp</i><sup>3</sup>)-H hydroxylation results in a single-step generation of multiple stereogenic centers (up to 4) that can be orthogonally manipulated by conventional methods providing rapid access, from a single precursor to a variety of chiral scaffolds. Stereocenter ; Enantioselective synthesis ; Chemistry ; Hydroxylation ; Catalysis ; Substrate (aquarium) ; Cyclohexane ; Combinatorial chemistry ; Stereochemistry ; Covalent bond ; Organic chemistry ; Enzyme Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions
Authors: Giuseppe Bardi | Luca Boselli | Pier Paolo Pompa
Source: Nanoscale (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Anti-inflammatory potential of platinum nanozymes: mechanisms and perspectives Inflammation is a complex process of the body in response to pathogen infections or dysregulated metabolism, involving the recruitment and activation of immune system components. Repeated dangerous stimuli or uncontrolled immune effector mechanisms can result in tissue injury. Reactive Oxygen Species (ROS) play key roles in physiological cell signaling as well as in the destruction of internalized pathogens. However, aberrant ROS production and release have deleterious effects on the surrounding environment, making ROS regulation a priority to reduce inflammation. Most of the current anti-inflammatory therapies rely on drugs that impair the release of pro-inflammatory mediators. Nevertheless, increasing the enzymatic activity to reduce ROS levels could be an alternative or complementary therapeutic approach to decrease inflammation. Nanozymes are nanomaterials with high catalytic activity that mimic natural enzymes, allowing biochemical reactions to take place. Such functional particles typically show different and regenerable oxidation states or catalytically reactive surfaces offering long-term activity and stability. In this scenario, platinum-based nanozymes (PtNZs) exhibit broad and efficient catalytic functionalities and can reduce inflammation mainly through ROS scavenging, <i>e.g.</i> by catalase and superoxide dismutase reactions. Dose-dependent biocompatibility and immune compatibility of PtNZs have been shown in different cells and tissues, both <i>in vitro</i> and <i>in vivo</i>. Size/shape/surface engineering of the nanozymes could also potentiate their efficacy to act at different sites and/or steps of the inflammation process, such as cytokine removal or specific targeting of activated leukocytes. In the present review, we analyze key inflammation triggering processes and the effects of platinum nanozymes under exemplificative inflammatory conditions. We further discuss potential platinum nanozyme design and improvements to modulate and expand their anti-inflammatory action. Inflammation ; Reactive oxygen species ; Immune system ; Chemistry ; Cytokine ; Superoxide dismutase ; In vivo ; Cell biology ; Oxidative stress ; Biochemistry ; Immunology ; Biology ; Biotechnology Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Nanocluster Synthesis and Applications
Authors: Varvara Voinarovska | Mikhail Kabeshov | Dmytro Dudenko | Samuel Genheden | Igor V. Tetko
Source: Journal of Chemical Information and Modeling (review, 2023-12-20)
Field: Materials Science — Materials Chemistry

When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges Machine Learning (ML) techniques face significant challenges when predicting advanced chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction conditions. These challenges stem from the high-dimensional nature of the prediction task and the myriad essential variables involved, ranging from reactants and reagents to catalysts, temperature, and purification processes. Successfully developing a reliable predictive model not only holds the potential for optimizing high-throughput experiments but can also elevate existing retrosynthetic predictive approaches and bolster a plethora of applications within the field. In this review, we systematically evaluate the efficacy of current ML methodologies in chemoinformatics, shedding light on their milestones and inherent limitations. Additionally, a detailed examination of a representative case study provides insights into the prevailing issues related to data availability and transferability in the discipline. Cheminformatics ; Yield (engineering) ; Computer science ; Task (project management) ; Machine learning ; Biochemical engineering ; Transferability ; Field (mathematics) ; Artificial intelligence ; Chemistry ; Engineering ; Mathematics ; Systems engineering ; Materials science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Fang Wu | Dragomir Radev | Stan Z. Li
Source: Proceedings of the AAAI Conference on Artificial Intelligence (article, 2023-06-26)
Field: Materials Science — Materials Chemistry

Molformer: Motif-Based Transformer on 3D Heterogeneous Molecular Graphs Procuring expressive molecular representations underpins AI-driven molecule design and scientific discovery. The research mainly focuses on atom-level homogeneous molecular graphs, ignoring the rich information in subgraphs or motifs. However, it has been widely accepted that substructures play a dominant role in identifying and determining molecular properties. To address such issues, we formulate heterogeneous molecular graphs (HMGs) and introduce a novel architecture to exploit both molecular motifs and 3D geometry. Precisely, we extract functional groups as motifs for small molecules and employ reinforcement learning to adaptively select quaternary amino acids as motif candidates for proteins. Then HMGs are constructed with both atom-level and motif-level nodes. To better accommodate those HMGs, we introduce a variant of the Transformer named Molformer, which adopts a heterogeneous self-attention layer to distinguish the interactions between multi-level nodes. Besides, it is also coupled with a multi-scale mechanism to capture fine-grained local patterns with increasing contextual scales. An attentive farthest point sampling algorithm is also proposed to obtain the molecular representations. We validate Molformer across a broad range of domains, including quantum chemistry, physiology, and biophysics. Extensive experiments show that Molformer outperforms or achieves the comparable performance of several state-of-the-art baselines. Our work provides a promising way to utilize informative motifs from the perspective of multi-level graph construction. The code is available at https://github.com/smiles724/Molformer. Computer science ; Motif (music) ; Exploit ; Transformer ; Theoretical computer science ; Homogeneous ; Molecular graph ; Graph ; Artificial intelligence ; Mathematics ; Physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics