jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jinzhe Zeng | Duo Zhang | Denghui Lu | Pinghui Mo | Zeyu Li | Yixiao Chen | Marián Rynik | Liang Huang | Ziyao Li | Shaochen Shi | Yingze Wang | Haotian Ye | Ping Tuo | Jiabin Yang | Ye Ding | Yifan Li | Davide Tisi | Qiyu Zeng | Han Bao | Yu Xia | Jiameng Huang | Koki Muraoka | Yibo Wang | Junhan Chang | Fengbo Yuan | Sigbjørn Løland Bore | Chun Cai | Yin‐Nian Lin | Bo Wang | Jiayan Xu | Jiaxin Zhu | Chenxing Luo | Yuzhi Zhang | Rhys E. A. Goodall | Wenshuo Liang | Anurag Kumar Singh | Sikai Yao | Jingchao Zhang | Renata M. Wentzcovitch | Jiequn Han | Jie Liu | Weile Jia | Darrin M. York | E Weinan | Roberto Car | Linfeng Zhang | Handong Wang
Source: The Journal of Chemical Physics (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

DeePMD-kit v2: A software package for deep potential models DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments. Computer science ; Usability ; Software ; Computational science ; Documentation ; Graphics ; Embedding ; Range (aeronautics) ; Software engineering ; Artificial intelligence ; Programming language ; Computer graphics (images) ; Human–computer interaction ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Milad Abolhasani | Eugenia Kumacheva
Source: Nature Synthesis (article, 2023-01-30)
Field: Materials Science — Materials Chemistry

The rise of self-driving labs in chemical and materials sciences Pace ; Computer science ; Modular design ; Automation ; Status quo ; Robotics ; Implementation ; Field (mathematics) ; Data science ; Artificial intelligence ; Sustainability ; Engineering management ; Systems engineering ; Robot ; Software engineering ; Engineering Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Biosensors and Analytical Detection
Authors: Zhiling Zheng | Oufan Zhang | Christian Borgs | Jennifer Chayes | Omar M. Yaghi
Source: Journal of the American Chemical Society (article, 2023-08-07)
Field: Materials Science — Materials Chemistry

ChatGPT Chemistry Assistant for Text Mining and the Prediction of MOF Synthesis We use prompt engineering to guide ChatGPT in the automation of text mining of metal-organic framework (MOF) synthesis conditions from diverse formats and styles of the scientific literature. This effectively mitigates ChatGPT's tendency to hallucinate information, an issue that previously made the use of large language models (LLMs) in scientific fields challenging. Our approach involves the development of a workflow implementing three different processes for text mining, programmed by ChatGPT itself. All of them enable parsing, searching, filtering, classification, summarization, and data unification with different trade-offs among labor, speed, and accuracy. We deploy this system to extract 26 257 distinct synthesis parameters pertaining to approximately 800 MOFs sourced from peer-reviewed research articles. This process incorporates our ChemPrompt Engineering strategy to instruct ChatGPT in text mining, resulting in impressive precision, recall, and F1 scores of 90-99%. Furthermore, with the data set built by text mining, we constructed a machine-learning model with over 87% accuracy in predicting MOF experimental crystallization outcomes and preliminarily identifying important factors in MOF crystallization. We also developed a reliable data-grounded MOF chatbot to answer questions about chemical reactions and synthesis procedures. Given that the process of using ChatGPT reliably mines and tabulates diverse MOF synthesis information in a unified format while using only narrative language requiring no coding expertise, we anticipate that our ChatGPT Chemistry Assistant will be very useful across various other chemistry subdisciplines. Workflow ; Automatic summarization ; Parsing ; Computer science ; Unification ; Process (computing) ; Automation ; Documentation ; Data science ; Chemistry ; Artificial intelligence ; Information retrieval ; Database ; Programming language ; Engineering Machine Learning in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Computational Drug Discovery Methods
Authors: Min Soo Kim | Hochan Chang | Lei Zheng | Qiang Yan | Brian F. Pfleger | John Klier | Kevin Michael Nelson | Erica L.‐W. Majumder | George W. Huber
Source: Chemical Reviews (review, 2023-07-20)
Field: Materials Science — Biomaterials

A Review of Biodegradable Plastics: Chemistry, Applications, Properties, and Future Research Needs Environmental concerns over waste plastics' effect on the environment are leading to the creation of biodegradable plastics. Biodegradable plastics may serve as a promising approach to manage the issue of environmental accumulation of plastic waste in the ocean and soil. Biodegradable plastics are the type of polymers that can be degraded by microorganisms into small molecules (e.g., H<sub>2</sub>O, CO<sub>2</sub>, and CH<sub>4</sub>). However, there are misconceptions surrounding biodegradable plastics. For example, the term "biodegradable" on product labeling can be misconstrued by the public to imply that the product will degrade under any environmental conditions. Such misleading information leads to consumer encouragement of excessive consumption of certain goods and increased littering of products labeled as "biodegradable". This review not only provides a comprehensive overview of the state-of-the-art biodegradable plastics but also clarifies the definitions and various terms associated with biodegradable plastics, including oxo-degradable plastics, enzyme-mediated plastics, and biodegradation agents. Analytical techniques and standard test methods to evaluate the biodegradability of polymeric materials in alignment with international standards are summarized. The review summarizes the properties and industrial applications of previously developed biodegradable plastics and then discusses how biomass-derived monomers can create new types of biodegradable polymers by utilizing their unique chemical properties from oxygen-containing functional groups. The terminology and methodologies covered in the paper provide a perspective on directions for the design of new biodegradable polymers that possess not only advanced performance for practical applications but also environmental benefits. Biodegradation ; Biodegradable polymer ; Biodegradable plastic ; Plastic waste ; Biochemical engineering ; Chemistry ; Plastics industry ; Waste management ; Polymer ; Nanotechnology ; Polymer science ; Organic chemistry ; Engineering ; Materials science biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Additive Manufacturing and 3D Printing Technologies
Authors: Tomy Muringayil Joseph | Debarshi Kar Mahapatra | Amin Esmaeili | Łukasz Piszczyk | Mohamed S. Hasanin | Mashhoor Kattali | Józef T. Haponiuk | Sabu Thomas
Source: Nanomaterials (review, 2023-01-31)
Field: Materials Science — Materials Chemistry

Nanoparticles: Taking a Unique Position in Medicine The human nature of curiosity, wonder, and ingenuity date back to the age of humankind. In parallel with our history of civilization, interest in scientific approaches to unravel mechanisms underlying natural phenomena has been developing. Recent years have witnessed unprecedented growth in research in the area of pharmaceuticals and medicine. The optimism that nanotechnology (NT) applied to medicine and drugs is taking serious steps to bring about significant advances in diagnosing, treating, and preventing disease-a shift from fantasy to reality. The growing interest in the future medical applications of NT leads to the emergence of a new field for nanomaterials (NMs) and biomedicine. In recent years, NMs have emerged as essential game players in modern medicine, with clinical applications ranging from contrast agents in imaging to carriers for drug and gene delivery into tumors. Indeed, there are instances where nanoparticles (NPs) enable analyses and therapies that cannot be performed otherwise. However, NPs also bring unique environmental and societal challenges, particularly concerning toxicity. Thus, clinical applications of NPs should be revisited, and a deep understanding of the effects of NPs from the pathophysiologic basis of a disease may bring more sophisticated diagnostic opportunities and yield more effective therapies and preventive features. Correspondingly, this review highlights the significant contributions of NPs to modern medicine and drug delivery systems. This study also attempted to glimpse the future impact of NT in medicine and pharmaceuticals. Ingenuity ; Biomedicine ; Nanotechnology ; Modern medicine ; Engineering ethics ; Wonder ; Nanomedicine ; Medicine ; Intensive care medicine ; Psychology ; Engineering ; Bioinformatics ; Biology ; Epistemology Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Xueran Wang | Hongguo Xie | Pei Wang | Heng Yin
Source: Materials (review, 2023-04-14)
Field: Materials Science — Materials Chemistry

Nanoparticles in Plants: Uptake, Transport and Physiological Activity in Leaf and Root Due to their unique characteristics, nanoparticles are increasingly used in agricultural production through foliage spraying and soil application. The use of nanoparticles can improve the efficiency of agricultural chemicals and reduce the pollution caused by the use of agricultural chemicals. However, introducing nanoparticles into agricultural production may pose risks to the environment, food and even human health. Therefore, it is crucial to pay attention to the absorption migration, and transformation in crops, and to the interaction with higher plants and plant toxicity of nanoparticles in agriculture. Research shows that nanoparticles can be absorbed by plants and have an impact on plant physiological activities, but the absorption and transport mechanism of nanoparticles is still unclear. This paper summarizes the research progress of the absorption and transportation of nanoparticles in plants, especially the effect of size, surface charge and chemical composition of nanoparticle on the absorption and transportation in leaf and root through different ways. This paper also reviews the impact of nanoparticles on plant physiological activity. The content of the paper is helpful to guide the rational application of nanoparticles in agricultural production and ensure the sustainability of nanoparticles in agricultural production. Nanoparticle ; Agriculture ; Absorption (acoustics) ; Agricultural productivity ; Human health ; Environmental science ; Nanotechnology ; Materials science ; Biology ; Ecology Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution
Authors: Peter Eastman | Raimondas Galvelis | Raúl P. Peláez | Charlles R. A. Abreu | Stephen E. Farr | Emilio Gallicchio | Anton Gorenko | Michael M. Henry | Frank Hu | Jing Huang | Andreas Krämer | Julien Michel | Joshua A. Mitchell | Vijay S. Pande | João Rodrigues | Jaime Rodrı́guez-Guerra | Andrew C. Simmonett | Sukrit Singh | Jason Swails | Philip Turner | Yuanqing Wang | Ivy Zhang | John D. Chodera | Gianni De Fabritiis | Thomas E. Markland
Source: The Journal of Physical Chemistry B (article, 2023-12-28)
Field: Materials Science — Materials Chemistry

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials. Arbitrary PyTorch models can be added to a simulation and used to compute forces and energy. A higher-level interface allows users to easily model their molecules of interest with general purpose, pretrained potential functions. A collection of optimized CUDA kernels and custom PyTorch operations greatly improves the speed of simulations. We demonstrate these features in simulations of cyclin-dependent kinase 8 (CDK8) and the green fluorescent protein chromophore in water. Taken together, these features make it practical to use machine learning to improve the accuracy of simulations with only a modest increase in cost. Computer science ; Molecular dynamics ; CUDA ; Interface (matter) ; Artificial intelligence ; Computational science ; Machine learning ; Parallel computing ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Ting Xu | Qun Song | Kun Liu | Huayu Liu | Junjie Pan | Wei Liu | Lin Dai | Alan Meng | Yaxuan Wang | Chuanling Si | Haishun Du | Kai Zhang
Source: Nano-Micro Letters (article, 2023-04-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanocellulose-Assisted Construction of Multifunctional MXene-Based Aerogels with Engineering Biomimetic Texture for Pressure Sensor and Compressible Electrode Multifunctional architecture with intriguing structural design is highly desired for realizing the promising performances in wearable sensors and flexible energy storage devices. Cellulose nanofiber (CNF) is employed for assisting in building conductive, hyperelastic, and ultralight Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene hybrid aerogels with oriented tracheid-like texture. The biomimetic hybrid aerogels are constructed by a facile bidirectional freezing strategy with CNF, carbon nanotube (CNT), and MXene based on synergistic electrostatic interaction and hydrogen bonding. Entangled CNF and CNT "mortars" bonded with MXene "bricks" of the tracheid structure produce good interfacial binding, and superior mechanical strength (up to 80% compressibility and extraordinary fatigue resistance of 1000 cycles at 50% strain). Benefiting from the biomimetic texture, CNF/CNT/MXene aerogel shows ultralow density of 7.48 mg cm<sup>-3</sup> and excellent electrical conductivity (~ 2400 S m<sup>-1</sup>). Used as pressure sensors, such aerogels exhibit appealing sensitivity performance with the linear sensitivity up to 817.3 kPa<sup>-1</sup>, which affords their application in monitoring body surface information and detecting human motion. Furthermore, the aerogels can also act as electrode materials of compressive solid-state supercapacitors that reveal satisfactory electrochemical performance (849.2 mF cm<sup>-2</sup> at 0.8 mA cm<sup>-2</sup>) and superior long cycle compression performance (88% after 10,000 cycles at a compressive strain of 30%). Materials science ; Aerogel ; Supercapacitor ; Composite material ; Nanocellulose ; Electrode ; Carbon nanotube ; Nanotechnology ; Electrochemistry ; Cellulose ; Chemical engineering Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; MXene and MAX Phase Materials
Authors: Carlos D. S. Brites | Riccardo Marin | Markus Suta | Albano N. Carneiro Neto | Erving Ximendes | Daniel Jaque | Luís D. Carlos
Source: Advanced Materials (article, 2023-07-21)
Field: Materials Science — Materials Chemistry

Spotlight on Luminescence Thermometry: Basics, Challenges, and Cutting‐Edge Applications Luminescence (nano)thermometry is a remote sensing technique that relies on the temperature dependency of the luminescence features (e.g., bandshape, peak energy or intensity, and excited state lifetimes and risetimes) of a phosphor to measure temperature. This technique provides precise thermal readouts with superior spatial resolution in short acquisition times. Although luminescence thermometry is just starting to become a more mature subject, it exhibits enormous potential in several areas, e.g., optoelectronics, photonics, micro- and nanofluidics, and nanomedicine. This work reviews the latest trends in the field, including the establishment of a comprehensive theoretical background and standardized practices. The reliability, repeatability, and reproducibility of the technique are also discussed, along with the use of multiparametric analysis and artificial-intelligence algorithms to enhance thermal readouts. In addition, examples are provided to underscore the challenges that luminescence thermometry faces, alongside the need for a continuous search and design of new materials, experimental techniques, and analysis procedures to improve the competitiveness, accessibility, and popularity of the technology. Materials science ; Luminescence ; Enhanced Data Rates for GSM Evolution ; Nanotechnology ; Engineering physics ; Optoelectronics ; Telecommunications ; Computer science ; Engineering Luminescence Properties of Advanced Materials ; Solid State Laser Technologies ; Optical properties and cooling technologies in crystalline materials
Authors: Antonios Keirouz | Zhe Wang | Vundrala Sumedha Reddy | Zsombor Kristóf Nagy | Panna Vass | Matěj Buzgo | Seeram Ramakrishna | Norbert Radacsi
Source: Advanced Materials Technologies (article, 2023-05-05)
Field: Materials Science — Biomaterials

The History of Electrospinning: Past, Present, and Future Developments Abstract Electrospinning has rapidly progressed over the past few decades as an easy and versatile way to fabricate fibers with diameters ranging from micrometers to tens of nanometers that present unique and intricate morphologies. This has led to the conception of new technologies and diverse methods that exploit the basic electrohydrodynamic phenomena of the electrospinning process, which has in turn led to the invention of novel apparatuses that have reshaped the field. Research on revamping conventional electrospinning has principally focused on achieving three key objectives: upscaling the process while retaining consistent morphological traits, developing 3D nanofibrous macrostructures, and formulating novel fiber configurations. This review introduces an extensive group of diverse electrospinning techniques and presents a comperative study based on the apparatus type and output. Then, each process's advantages and limitations are critically assessed to identify the bona fide practicability and relevance of each technological breakthrough. Finally, the outlook on future developments of advanced electrospinning technologies is outlined, with an emphasis on upscaling, translational research, sustainable manufacturing and prospective solutions to current shortcomings. Electrospinning ; Nanotechnology ; Exploit ; Process (computing) ; Relevance (law) ; Electrohydrodynamics ; Computer science ; Materials science ; Physics ; Polymer ; Political science Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Seong‐Hwang Kim | Seul‐Yi Lee | Yali Zhang | Soo‐Jin Park | Junwei Gu
Source: Advanced Science (review, 2023-09-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Carbon‐Based Radar Absorbing Materials toward Stealth Technologies Stealth technology is used to enhance the survival of military equipment in the field of military surveillance, as it utilizes a combination of techniques to render itself undetectable by enemy radar systems. Radar absorbing materials (RAMs) are specialized materials used to reduce the reflection (or absorption) of radar signals to provide stealth capability, which is a core component of passive countermeasures in military applications. The properties of RAMs can be optimized by adjusting their composition, microstructure, and surface geometry. Carbon-based materials present a promising approach for the fabrication of ultrathin, versatile, and high-performance RAMs due to their large specific surface area, lightweight, excellent dielectric properties, high electrical conductivity, and stability under harsh conditions. This review begins with a brief history of stealth technology and an introduction to electromagnetic waves, radar systems, and radar absorbing materials. This is followed by a discussion of recent research progress in carbon-based RAMs, including carbon blacks, carbon fibers, carbon nanotubes, graphite, graphene, and MXene, along with an in-depth examination of the principles and strategies on electromagnetic attenuation characteristics. Hope this review will offer fresh perspectives on the design and fabrication of carbon-based RAMs, thereby fostering a deeper fundamental understanding and promoting practical applications. Radar ; Materials science ; Fabrication ; Nanotechnology ; Absorption (acoustics) ; Reflection (computer programming) ; Attenuation ; Carbon fibers ; Carbon nanotube ; Aerospace engineering ; Computer science ; Engineering physics ; Engineering ; Optics ; Composite material ; Physics ; Composite number Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Hongzhe He | Ruoqun Zhang | Pengcheng Zhang | Ping Wang | Ning Chen | Binbin Qian | Lian Zhang | Jianglong Yu | Baiqian Dai
Source: Advanced Science (review, 2023-03-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Functional Carbon from Nature: Biomass‐Derived Carbon Materials and the Recent Progress of Their Applications Biomass is considered as a promising source to fabricate functional carbon materials for its sustainability, low cost, and high carbon content. Biomass-derived-carbon materials (BCMs) have been a thriving research field. Novel structures, diverse synthesis methods, and versatile applications of BCMs have been reported. However, there has been no recent review of the numerous studies of different aspects of BCMs-related research. Therefore, this paper presents a comprehensive review that summarizes the progress of BCMs related research. Herein, typical types of biomass used to prepare BCMs are introduced. Variable structures of BCMs are summarized as the performance and properties of BCMs are closely related to their structures. Representative synthesis strategies, including both their merits and drawbacks are reviewed comprehensively. Moreover, the influence of synthetic conditions on the structure of as-prepared carbon products is discussed, providing important information for the rational design of the fabrication process of BCMs. Recent progress in versatile applications of BCMs based on their morphologies and physicochemical properties is reported. Finally, the remaining challenges of BCMs, are highlighted. Overall, this review provides a valuable overview of current knowledge and recent progress of BCMs, and it outlines directions for future research development of BCMs. Nanotechnology ; Biochemical engineering ; Computer science ; Materials science ; Engineering Supercapacitor Materials and Fabrication ; Graphene research and applications ; Advancements in Battery Materials