jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dávid Péter Kovács | Ilyes Batatia | Eszter Sára Arany | Gábor Cśanyi
Source: The Journal of Chemical Physics (article, 2023-07-28)
Field: Materials Science — Materials Chemistry

Evaluation of the MACE force field architecture: From medicinal chemistry to materials science The MACE architecture represents the state of the art in the field of machine learning force fields for a variety of in-domain, extrapolation, and low-data regime tasks. In this paper, we further evaluate MACE by fitting models for published benchmark datasets. We show that MACE generally outperforms alternatives for a wide range of systems, from amorphous carbon, universal materials modeling, and general small molecule organic chemistry to large molecules and liquid water. We demonstrate the capabilities of the model on tasks ranging from constrained geometry optimization to molecular dynamics simulations and find excellent performance across all tested domains. We show that MACE is very data efficient and can reproduce experimental molecular vibrational spectra when trained on as few as 50 randomly selected reference configurations. We further demonstrate that the strictly local atom-centered model is sufficient for such tasks even in the case of large molecules and weakly interacting molecular assemblies. Extrapolation ; Mace ; Ranging ; Force field (fiction) ; Computer science ; Benchmark (surveying) ; Amorphous solid ; Molecule ; Field (mathematics) ; Molecular dynamics ; Materials science ; Statistical physics ; Chemical physics ; Physics ; Chemistry ; Computational chemistry ; Artificial intelligence ; Mathematics ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Xi Wang | Yun-Jo Lee | Shilv Yu | Zihe Chen | Junichiro Shiomi | Sun‐Kyung Kim | Run Hu
Source: Nature Communications (article, 2023-08-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultrahigh-efficient material informatics inverse design of thermal metamaterials for visible-infrared-compatible camouflage Multispectral camouflage technologies, especially in the most frequently-used visible and infrared (VIS-IR) bands, are in increasing demand for the ever-growing multispectral detection technologies. Nevertheless, the efficient design of proper materials and structures for VIS-IR camouflage is still challenging because of the stringent requirement for selective spectra in a large VIS-IR wavelength range and the increasing demand for flexible color and infrared signal adaptivity. Here, a material-informatics-based inverse design framework is proposed to efficiently design multilayer germanium (Ge) and zinc sulfide (ZnS) metamaterials by evaluating only ~1% of the total candidates. The designed metamaterials exhibit excellent color matching and infrared camouflage performance from different observation angles and temperatures through both simulations and infrared experiments. The present material informatics inverse design framework is highly efficient and can be applied to other multi-objective optimization problems beyond multispectral camouflage. Camouflage ; Metamaterial ; Infrared ; Inverse ; Materials science ; Computer science ; Optics ; Nanotechnology ; Optoelectronics ; Physics ; Artificial intelligence ; Mathematics Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Advanced Antenna and Metasurface Technologies
Authors: Peter Takáč | Radka Michalková | Martina Čižmáriková | Zdenka Bedlovičová | Ľudmila Balážová | Gabriela Takáčová
Source: Life (review, 2023-02-07)
Field: Materials Science — Materials Chemistry

The Role of Silver Nanoparticles in the Diagnosis and Treatment of Cancer: Are There Any Perspectives for the Future? Cancer is a fatal disease with a complex pathophysiology. Lack of specificity and cytotoxicity, as well as the multidrug resistance of traditional cancer chemotherapy, are the most common limitations that often cause treatment failure. Thus, in recent years, significant efforts have concentrated on the development of a modernistic field called nano-oncology, which provides the possibility of using nanoparticles (NPs) with the aim to detect, target, and treat cancer diseases. In comparison with conventional anticancer strategies, NPs provide a targeted approach, preventing undesirable side effects. What is more, nanoparticle-based drug delivery systems have shown good pharmacokinetics and precise targeting, as well as reduced multidrug resistance. It has been documented that, in cancer cells, NPs promote reactive oxygen species (ROS) production, induce cell cycle arrest and apoptosis, activate ER (endoplasmic reticulum) stress, modulate various signaling pathways, etc. Furthermore, their ability to inhibit tumor growth in vivo has also been documented. In this paper, we have reviewed the role of silver NPs (AgNPs) in cancer nanomedicine, discussing numerous mechanisms by which they render anticancer properties under both in vitro and in vivo conditions, as well as their potential in the diagnosis of cancer. Cancer ; Nanomedicine ; Cancer cell ; In vivo ; Multiple drug resistance ; Cytotoxicity ; Drug delivery ; Cancer research ; Medicine ; Drug resistance ; Pharmacology ; Chemistry ; Nanotechnology ; Biology ; In vitro ; Nanoparticle ; Internal medicine ; Materials science ; Biotechnology ; Biochemistry Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics
Authors: Zhiping Qian | Rui Zhang | Yan Xiao | Hongwei Huang | Ying Sun | Chen Yang | Tianyi Ma | Xiaodong Sun
Source: Advanced Energy Materials (article, 2023-04-23)
Field: Chemistry — Inorganic Chemistry

Trace to the Source: Self‐Tuning of MOF Photocatalysts Abstract Benefitting from ultra‐high porosity, large specific surface area (SSA), and rich active sites, metal–organic frameworks (MOFs) have emerged as a star material in energy and environment related applications, especially in photocatalysis. In comparison with conventional photocatalysts, MOFs can be customized in terms of electronic structure, photo‐responsiveness, and morphological dimensions by rational design, which means that MOFs eliminate the need for other species to achieve enhanced photocatalytic performance, such as metals, compounds, and polymers, which may introduce extra costs, be time‐consuming, be multi‐phase, or have an unclear mechanism. Most previous review works related to MOF photocatalysis have mixed self‐tuning and assisted‐tuning, which often gives an incomplete understanding. In this work, the self‐tunning of MOFs by analyzing component (as clusters, ligands, and inclusions), defect (defect engineering, as linkers, clusters, and oxygen vacancies (OVs), and crystal (as facets, dimensions, and amorphization) is summarized. Then, outstanding examples of these strategies applied to water redox, CO 2 /N 2 reduction, organic conversion, and environmental treatment are discussed. Finally, the opportunities and challenges faced in the self‐tuning of MOFs are analyzed from different perspectives. This paper is a comprehensive and systematic review on the self‐tuning of MOFs to enhance photocatalytic activity. Photocatalysis ; Materials science ; Metal-organic framework ; Nanotechnology ; Porosity ; Rational design ; TRACE (psycholinguistics) ; Phase (matter) ; Catalysis ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials
Authors: Shuo Zhang | Xuehua Liu | Chenyu Jia | Zhengshuo Sun | Haowen Jiang | Zirui Jia | Guanglei Wu
Source: Nano-Micro Letters (article, 2023-08-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Integration of Multiple Heterointerfaces in a Hierarchical 0D@2D@1D Structure for Lightweight, Flexible, and Hydrophobic Multifunctional Electromagnetic Protective Fabrics Abstract The development of wearable multifunctional electromagnetic protective fabrics with multifunctional, low cost, and high efficiency remains a challenge. Here, inspired by the unique flower branch shape of “Thunberg’s meadowsweet” in nature, a nanofibrous composite membrane with hierarchical structure was constructed. Integrating sophisticated 0D@2D@1D hierarchical structures with multiple heterointerfaces can fully unleash the multifunctional application potential of composite membrane. The targeted induction method was used to precisely regulate the formation site and morphology of the metal–organic framework precursor, and intelligently integrate multiple heterostructures to enhance dielectric polarization, which improves the impedance matching and loss mechanisms of the electromagnetic wave absorbing materials. Due to the synergistic enhancement of electrospinning-derived carbon nanofiber “stems”, MOF-derived carbon nanosheet “petals” and transition metal selenide nano-particle “stamens”, the Co x Se y /NiSe@CNSs@CNFs (CNCC) composite membrane obtains a minimum reflection loss value (RL min ) of -68.40 dB at 2.6 mm and a maximum effective absorption bandwidth (EAB) of 8.88 GHz at a thin thickness of 2.0 mm with a filling amount of only 5 wt%. In addition, the multi-component and hierarchical heterostructure endow the fibrous membrane with excellent flexibility, water resistance, thermal management, and other multifunctional properties. This work provides unique perspectives for the precise design and rational application of multifunctional fabrics. Materials science ; Composite number ; Reflection loss ; Nanotechnology ; Heterojunction ; Electrospinning ; Optoelectronics ; Composite material ; Polymer Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; Advanced Antenna and Metasurface Technologies
Authors: Yue Yu | Qingsen Zeng | Songyuan Tao | Chunlei Xia | Chongming Liu | Pengyuan Liu | Bai Yang
Source: Advanced Science (review, 2023-02-03)
Field: Materials Science — Materials Chemistry

Carbon Dots Based Photoinduced Reactions: Advances and Perspective Seeking clean energy as an alternative to traditional fossil fuels is the inevitable choice to realize the sustainable development of the society. Photocatalytic technique is considered a promising energy conversion approach to store the abundant solar energy into other wieldy energy carriers like chemical energy. Carbon dots, as a class of fascinating carbon nanomaterials, have already become the hotspots in numerous photoelectric researching fields and particularly drawn keen interests as metal-free photocatalysts owing to strong UV-vis optical absorption, tunable energy-level configuration, superior charge transfer ability, excellent physicochemical stability, facile fabrication, low toxicity, and high solubility. In this review, the classification, microstructures, general synthetic methods, optical and photoelectrical properties of carbon dots are systematically summarized. In addition, recent advances of carbon dots based photoinduced reactions including photodegradation, photocatalytic hydrogen generation, CO<sub>2</sub> conversion, N<sub>2</sub> fixation, and photochemical synthesis are highlighted in detail, deep insights into the roles of carbon dots in various systems combining with the photocatalytic mechanisms are provided. Finally, several critical issues remaining in photocatalysis field are also proposed. Materials science ; Nanotechnology ; Photocatalysis ; Photodegradation ; Carbon fibers ; Nanomaterials ; Solar energy ; Energy transformation ; Fossil fuel ; Chemistry ; Composite number ; Organic chemistry ; Physics Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Caching and Content Delivery
Authors: Shuaishuai Wei | Jinliang Zhang | Lei Zhang | Yuanjie Zhang | Bo Song | Xiaobo Wang | Junxiang Fan | Qi Liu | Yusheng Shi
Source: International Journal of Extreme Manufacturing (review, 2023-03-27)
Field: Materials Science — Materials Chemistry

Laser powder bed fusion additive manufacturing of NiTi shape memory alloys: a review Highlights The printability, microstructural characteristics, phase transformation behaviors, and mechanical properties of LPBF-fabricated NiTi alloys are reviewed. Several common structures for LPBF-fabricated NiTi alloys are considered and their various fields of application are illustrated. The technical challenges, limitations, and development tendencies of LPBF-fabricated NiTi alloys are put forward. Nickel titanium ; Shape-memory alloy ; Materials science ; Fusion ; Transformation (genetics) ; Metallurgy ; Laser ; Phase (matter) ; Optics Shape Memory Alloy Transformations ; High Entropy Alloys Studies ; Additive Manufacturing Materials and Processes
Authors: Irina Neguț | Bogdan Biță
Source: Pharmaceutics (review, 2023-03-17)
Field: Materials Science — Biomaterials

Polymeric Micellar Systems—A Special Emphasis on “Smart” Drug Delivery Concurrent developments in anticancer nanotechnological treatments have been observed as the burden of cancer increases every year. The 21st century has seen a transformation in the study of medicine thanks to the advancement in the field of material science and nanomedicine. Improved drug delivery systems with proven efficacy and fewer side effects have been made possible. Nanoformulations with varied functions are being created using lipids, polymers, and inorganic and peptide-based nanomedicines. Therefore, thorough knowledge of these intelligent nanomedicines is crucial for developing very promising drug delivery systems. Polymeric micelles are often simple to make and have high solubilization characteristics; as a result, they seem to be a promising alternative to other nanosystems. Even though recent studies have provided an overview of polymeric micelles, here we included a discussion on the "intelligent" drug delivery from these systems. We also summarized the state-of-the-art and the most recent developments of polymeric micellar systems with respect to cancer treatments. Additionally, we gave significant attention to the clinical translation potential of polymeric micellar systems in the treatment of various cancers. Nanomedicine ; Drug delivery ; Nanotechnology ; Solubilization ; Micelle ; Drug ; Computer science ; Materials science ; Chemistry ; Medicine ; Pharmacology ; Nanoparticle ; Organic chemistry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Bing Li | Fuchang Xu | Tingting Guan | Yang Li | Junqi Sun
Source: Advanced Materials (article, 2023-02-27)
Field: Materials Science — Polymers and Plastics

Self‐Adhesive Self‐Healing Thermochromic Ionogels for Smart Windows with Excellent Environmental and Mechanical Stability, Solar Modulation, and Antifogging Capabilities Current thermochromic materials used in smart windows still face challenges, such as poor mechanical and environmental stability, unsatisfactory solar modulation capacity, and low transparency. Herein, the first self-adhesive self-healing thermochromic ionogels with excellent mechanical and environmental stability, antifogging capability, transparency, and solar modulation capability by loading binary ionic liquids (ILs) into rational-designed self-healing poly(urethaneurea) with acylsemicarbazide (ASCZ) moieties that have reversible and multiple hydrogen bonds are reported and their feasibility as smart windows with reliability and long service life is demonstrated. The self-healing thermochromic ionogels can switch between transparent and opaque without leakage or shrinkage, by the constrained reversible phase separation of ILs within the ionogels. The ionogels have the highest transparency and solar modulation capability among reported thermochromic materials and such excellent solar modulation capability can be well maintained after undergoing 1000 transitions, stretches, and bends, and storage at -30 °C, 60 °C, 90% RH, and vacuum environment for 2 months. The formation of high-density hydrogen bonds among the ASCZ moieties contributes to the excellent mechanical strength of the ionogels and allows the thermochromic ionogels to spontaneously heal their damages and be fully recycled at room temperature without the loss of thermochromic capabilities. Materials science ; Self-healing ; Thermochromism ; Self adhesive ; Smart material ; Adhesive ; Composite material ; Modulation (music) ; Photochromism ; Nanotechnology Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials ; Aerogels and thermal insulation
Authors: Yunting Wang | Yudong Xue | Andreas Züttel
Source: Chemical Society Reviews (review, 2023-12-19)
Field: Materials Science — Materials Chemistry

Nanoscale engineering of solid-state materials for boosting hydrogen storage The development of novel materials capable of securely storing hydrogen at high volumetric and gravimetric densities is a requirement for the wide-scale usage of hydrogen as an energy carrier. In recent years, great efforts <i>via</i> nanoscale tuning and designing strategies on both physisorbents and chemisorbents have been devoted to improvements in their thermodynamic and kinetic aspects. Increasing the hydrogen storage capacity/density for physisorbents and chemisorbents and improving the dehydrogenation kinetics of hydrides are still considered a challenge. The extensive and fast development of advanced nanotechnologies has fueled a surge in research that presents huge potential in designing solid-state materials to meet the ultimate U.S. Department of Energy capacity targets for onboard light-duty vehicles, material-handling equipments, and portable power applications. Different from the existing literature, in this review, particular attention is paid to the recent advances in nanoscale engineering of solid-state materials for boosting hydrogen storage, especially the nanoscale tuning and designing strategies. We first present a short overview of hydrogen storage mechanisms of nanoscale engineering for boosted hydrogen storage performance on solid-state materials, for example, hydrogen spillover, nanopump effect, nanosize effect, nanocatalysis, and other non-classical hydrogen storage mechanisms. Then, the focus is on recent advancements in nanoscale engineering strategies aimed at enhancing the gravimetric hydrogen storage capacity of porous materials, reducing dehydrogenation temperature and improving reaction kinetics and reversibility of hydrogen desorption/absorption for metal hydrides. Effective nanoscale tuning strategies for enhancing the hydrogen storage performance of porous materials include optimizing surface area and pore volume, fine-tuning nanopore sizes, introducing nanostructure doping, and crafting nanoarchitecture and nanohybrid materials. For metal hydrides, successful strategies involve nanoconfinement, nanosizing, and the incorporation of nanocatalysts. This review further addresses the points to future research directions in the hope of ushering in the practical applications of hydrogen storage materials. Hydrogen storage ; Solid-state ; Nanoscopic scale ; Hydrogen ; Nanotechnology ; Boosting (machine learning) ; Materials science ; Engineering physics ; Computer science ; Chemistry ; Engineering ; Artificial intelligence ; Organic chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; MXene and MAX Phase Materials
Authors: Haitao Zhao | Wei Chen | Hao Huang | Zhehao Sun | Zijian Chen | Lingjun Wu | Baicheng Zhang | Fuming Lai | Zhuo Wang | Mukhtar Lawan Adam | Cheng Heng Pang | Paul K. Chu | Yang Lü | Tao Wu | Jun Jiang | Zongyou Yin | Xue‐Feng Yu
Source: Nature Synthesis (article, 2023-03-02)
Field: Materials Science — Materials Chemistry

A robotic platform for the synthesis of colloidal nanocrystals Abstract Morphological control with broad tunability is a primary goal for the synthesis of colloidal nanocrystals with unique physicochemical properties. Here we develop a robotic platform as a substitute for trial-and-error synthesis and labour-intensive characterization to achieve this goal. Gold nanocrystals (with strong visible-light absorption) and double-perovskite nanocrystals (with photoluminescence) are selected as typical proof-of-concept nanocrystals for this platform. An initial choice of key synthesis parameters was acquired through data mining of the literature. Automated synthesis and in situ characterization with further ex situ validation was then carried out and controllable synthesis of nanocrystals with the desired morphology was accomplished. To achieve morphology-oriented inverse design, correlations between the morphologies and structure-directing agents are identified by machine-learning models trained on a continuously expanded experimental database. Thus, the developed robotic platform with a data mining–synthesis–inverse design framework is promising in data-driven robotic synthesis of nanocrystals and beyond. Nanocrystal ; Characterization (materials science) ; Nanotechnology ; Materials science ; Computer science ; Absorption (acoustics) ; Key (lock) Quantum Dots Synthesis And Properties ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications
Authors: Peter Eastman | Pavan Kumar Behara | David Dotson | Raimondas Galvelis | John E. Herr | Joshua T. Horton | Yuezhi Mao | John D. Chodera | Benjamin P. Pritchard | Yuanqing Wang | Gianni De Fabritiis | Thomas E. Markland
Source: Scientific Data (article, 2023-01-04)
Field: Materials Science — Materials Chemistry

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for training potentials relevant to simulating drug-like small molecules interacting with proteins. It contains over 1.1 million conformations for a diverse set of small molecules, dimers, dipeptides, and solvated amino acids. It includes 15 elements, charged and uncharged molecules, and a wide range of covalent and non-covalent interactions. It provides both forces and energies calculated at the ωB97M-D3(BJ)/def2-TZVPPD level of theory, along with other useful quantities such as multipole moments and bond orders. We train a set of machine learning potentials on it and demonstrate that they can achieve chemical accuracy across a broad region of chemical space. It can serve as a valuable resource for the creation of transferable, ready to use potential functions for use in molecular simulations. Chemical space ; Economic shortage ; Molecule ; Computer science ; Drug discovery ; Set (abstract data type) ; Covalent bond ; Biomolecule ; Range (aeronautics) ; Computational chemistry ; Chemistry ; Chemical physics ; Machine learning ; Artificial intelligence ; Nanotechnology ; Materials science ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics