jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Po-Yu Kao | Ya-Chu Yang | Wei-Yin Chiang | Jen-Yueh Hsiao | Yudong Cao | Alex Aliper | Feng Ren | Alán Aspuru‐Guzik | Alex Zhavoronkov | Min-Hsiu Hsieh | Yen‐Chu Lin
Source: Journal of Chemical Information and Modeling (article, 2023-05-12)
Field: Materials Science — Materials Chemistry

Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry De novo drug design with desired biological activities is crucial for developing novel therapeutics for patients. The drug development process is time- and resource-consuming, and it has a low probability of success. Recent advances in machine learning and deep learning technology have reduced the time and cost of the discovery process and therefore, improved pharmaceutical research and development. In this paper, we explore the combination of two rapidly developing fields with lead candidate discovery in the drug development process. First, artificial intelligence has already been demonstrated to successfully accelerate conventional drug design approaches. Second, quantum computing has demonstrated promising potential in different applications, such as quantum chemistry, combinatorial optimizations, and machine learning. This article explores hybrid quantum-classical generative adversarial networks (GAN) for small molecule discovery. We substituted each element of GAN with a variational quantum circuit (VQC) and demonstrated the quantum advantages in the small drug discovery. Utilizing a VQC in the noise generator of a GAN to generate small molecules achieves better physicochemical properties and performance in the goal-directed benchmark than the classical counterpart. Moreover, we demonstrate the potential of a VQC with only tens of learnable parameters in the generator of GAN to generate small molecules. We also demonstrate the quantum advantage of a VQC in the discriminator of GAN. In this hybrid model, the number of learnable parameters is significantly less than the classical ones, and it can still generate valid molecules. The hybrid model with only tens of training parameters in the quantum discriminator outperforms the MLP-based one in terms of both generated molecule properties and the achieved KL divergence. However, the hybrid quantum-classical GANs still face challenges in generating unique and valid molecules compared to their classical counterparts. Discriminator ; Computer science ; Benchmark (surveying) ; Quantum ; Artificial intelligence ; Drug discovery ; Process (computing) ; Generator (circuit theory) ; Machine learning ; Physics ; Bioinformatics ; Quantum mechanics ; Biology ; Telecommunications Machine Learning in Materials Science ; Quantum Computing Algorithms and Architecture ; Computational Drug Discovery Methods
Authors: Chenyang Zhang | Ying Yang | Xuan Liu | Minglei Mao | Kanghua Li | Qing Li | Guangzu Zhang | Chengliang Wang
Source: The Innovation (review, 2023-09-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mobile energy storage technologies for boosting carbon neutrality Carbon neutrality calls for renewable energies, and the efficient use of renewable energies requires energy storage mediums that enable the storage of excess energy and reuse after spatiotemporal reallocation. Compared with traditional energy storage technologies, mobile energy storage technologies have the merits of low cost and high energy conversion efficiency, can be flexibly located, and cover a large range from miniature to large systems and from high energy density to high power density, although most of them still face challenges or technical bottlenecks. In this review, we provide an overview of the opportunities and challenges of these emerging energy storage technologies (including rechargeable batteries, fuel cells, and electrochemical and dielectric capacitors). Innovative materials, strategies, and technologies are highlighted. Finally, the future directions are envisioned. We hope this review will advance the development of mobile energy storage technologies and boost carbon neutrality. Energy storage ; Renewable energy ; Carbon neutrality ; Efficient energy use ; Computer science ; Process engineering ; Environmental economics ; Electrical engineering ; Engineering ; Power (physics) Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Advanced battery technologies research
Authors: Michael Alverson | Sterling G. Baird | Ryan Murdock | Sin‐Hang Ho | Jeremy A. Johnson | Taylor D. Sparks
Source: Digital Discovery (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Generative adversarial networks and diffusion models in material discovery Diffusion Models outperform Generative Adversarial Networks (GANs) and Wasserstein GANs in material discovery. Generative grammar ; Adversarial system ; Generative adversarial network ; Computer science ; Diffusion ; Artificial intelligence ; Deep learning ; Physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Cell Image Analysis Techniques
Authors: Miaomiao Wang | Ping Zhu | Shuge Liu | Yating Chen | Dongxin Liang | Yage Liu | Wei Chen | Liping Du | Chunsheng Wu
Source: Biosensors (review, 2023-02-24)
Field: Materials Science — Materials Chemistry

Application of Nanozymes in Environmental Monitoring, Management, and Protection Nanozymes are nanomaterials with enzyme-like activity, possessing the unique properties of nanomaterials and natural enzyme-like catalytic functions. Nanozymes are catalytically active, stable, tunable, recyclable, and versatile. Therefore, increasing attention has been paid in the fields of environmental science and life sciences. In this review, we focused on the most recent applications of nanozymes for environmental monitoring, environmental management, and environmental protection. We firstly introduce the tuning catalytic activity of nanozymes according to some crucial factors such as size and shape, composition and doping, and surface coating. Then, the application of nanozymes in environmental fields are introduced in detail. Nanozymes can not only be used to detect inorganic ions, molecules, organics, and foodborne pathogenic bacteria but are also involved in the degradation of phenolic compounds, dyes, and antibiotics. The capability of nanozymes was also reported for assisting air purification, constructing biofuel cells, and application in marine antibacterial fouling removal. Finally, the current challenges and future trends of nanozymes toward environmental fields are proposed and discussed. Nanotechnology ; Nanomaterials ; Catalysis ; Biochemical engineering ; Chemistry ; Materials science ; Engineering Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoparticles: synthesis and applications
Authors: Qin Zhu | Shuwen Chen | Dandan Chen | Lu Lin | Kui Xiao | Liang Zhao | Miquel Solà | Jun Zhu
Source: Fundamental Research (article, 2023-04-27)
Field: Chemistry — Organic Chemistry

The application of aromaticity and antiaromaticity to reaction mechanisms Aromaticity, in general, can promote a given reaction by stabilizing a transition state or a product via a mobility of π electrons in a cyclic structure. Similarly, such a promotion could be also achieved by destabilizing an antiaromatic reactant. However, both aromaticity and transition states cannot be directly measured in experiment. Thus, computational chemistry has been becoming a key tool to understand the aromaticity-driven reaction mechanisms. In this review, we will analyze the relationship between aromaticity and reaction mechanism to highlight the importance of density functional theory calculations and present it according to an approach via either aromatizing a transition state/product or destabilizing a reactant by antiaromaticity. Specifically, we will start with a particularly challenging example of dinitrogen activation followed by other small-molecule activation, C-F bond activation, rearrangement, as well as metathesis reactions. In addition, antiaromaticity-promoted dihydrogen activation, CO<sub>2</sub> capture, and oxygen reduction reactions will be also briefly discussed. Finally, caution must be cast as the magnitude of the aromaticity in the transition states is not particularly high in most cases. Thus, a proof of an adequate electron delocalization rather than a complete ring current is recommended to support the relatively weak aromaticity in these transition states. Antiaromaticity ; Aromaticity ; Chemistry ; Delocalized electron ; Computational chemistry ; Transition state ; Density functional theory ; Idiosyncrasy ; Ring (chemistry) ; Chemical physics ; Molecule ; Photochemistry ; Organic chemistry ; Catalysis Synthesis and Properties of Aromatic Compounds ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Muhammad Shakeeb Sharif | Hajra Hameed | Abdul Waheed | Muhammad Tariq | Afshan Afreen | Asif Kamal | Eman A. Mahmoud | Hosam O. Elansary | Saddam Saqib | Wajid Zaman
Source: Molecules (article, 2023-04-12)
Field: Materials Science — Materials Chemistry

Biofabrication of Fe3O4 Nanoparticles from Spirogyra hyalina and Ajuga bracteosa and Their Antibacterial Applications Iron oxide nanoparticles (NPs) have attracted substantial interest due to their superparamagnetic features, biocompatibility, and nontoxicity. The latest progress in the biological production of Fe<sub>3</sub>O<sub>4</sub> NPs by green methods has improved their quality and biological applications significantly. In this study, the fabrication of iron oxide NPs from <i>Spirogyra hyalina</i> and <i>Ajuga bracteosa</i> was conducted via an easy, environmentally friendly, and cost-effective process. The fabricated Fe<sub>3</sub>O<sub>4</sub> NPs were characterized using various analytical methods to study their unique properties. UV-Vis absorption peaks were observed in algal and plant-based Fe<sub>3</sub>O<sub>4</sub> NPs at 289 nm and 306 nm, respectively. Fourier transform infrared (FTIR) spectroscopy analyzed diverse bioactive phytochemicals present in algal and plant extracts that functioned as stabilizing and capping agents in the fabrication of algal and plant-based Fe<sub>3</sub>O<sub>4</sub> NPs. X-ray diffraction of NPs revealed the crystalline nature of both biofabricated Fe<sub>3</sub>O<sub>4</sub> NPs and their small size. Scanning electron microscopy (SEM) revealed that algae and plant-based Fe<sub>3</sub>O<sub>4</sub> NPs are spherical and rod-shaped, averaging 52 nm and 75 nm in size. Energy dispersive X-ray spectroscopy showed that the green-synthesized Fe<sub>3</sub>O<sub>4</sub> NPs require a high mass percentage of iron and oxygen to ensure their synthesis. The fabricated plant-based Fe<sub>3</sub>O<sub>4</sub> NPs exhibited stronger antioxidant properties than algal-based Fe<sub>3</sub>O<sub>4</sub> NPs. The algal-based NPs showed efficient antibacterial potential against <i>E. coli</i>, while the plant-based Fe<sub>3</sub>O<sub>4</sub> NPs displayed a higher zone of inhibition against <i>S. aureus</i>. Moreover, plant-based Fe<sub>3</sub>O<sub>4</sub> NPs exhibited superior scavenging and antibacterial potential compared to the algal-based Fe<sub>3</sub>O<sub>4</sub> NPs. This might be due to the greater number of phytochemicals in plants that surround the NPs during their green fabrication. Hence, the capping of bioactive agents over iron oxide NPs improves antibacterial applications. Spirogyra ; Fourier transform infrared spectroscopy ; Nanoparticle ; Nuclear chemistry ; Nanotechnology ; Biocompatibility ; Materials science ; Chemical engineering ; Chemistry ; Algae ; Botany ; Organic chemistry ; Biology Nanoparticles: synthesis and applications ; Iron oxide chemistry and applications
Authors: Huan Lu | Jiwei Zhao | Bin Zheng | Chao Qian | Tong Cai | Er‐Ping Li | Hongsheng Chen
Source: Nature Communications (article, 2023-06-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Eye accommodation-inspired neuro-metasurface focusing The human eye, which relies on a flexible and controllable lens to focus light onto the retina, has inspired many scientific researchers to understand better and imitate the biological vision system. However, real-time environmental adaptability presents an enormous challenge for artificial eye-like focusing systems. Inspired by the mechanism of eye accommodation, we propose a supervised-evolving learning algorithm and design a neuro-metasurface focusing system. Driven by on-site learning, the system exhibits a rapid response to ever-changing incident waves and surrounding environments without any human intervention. Adaptive focusing is achieved in several scenarios with multiple incident wave sources and scattering obstacles. Our work demonstrates the unprecedented potential for real-time, fast, and complex electromagnetic (EM) wave manipulation for various purposes, such as achromatic, beam shaping, 6 G communication, and intelligent imaging. Achromatic lens ; Computer science ; Accommodation ; Artificial intelligence ; Focus (optics) ; Human eye ; Adaptation (eye) ; Lens (geology) ; Computer vision ; Optics ; Human–computer interaction ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Wireless Communication Technologies
Authors: Mélanie Planque | Sebastian Igelmann | Ana Margarida Ferreira Campos | Sarah‐Maria Fendt
Source: Current Opinion in Chemical Biology (review, 2023-07-04)
Field: Chemistry — Spectroscopy

Spatial metabolomics principles and application to cancer research Metabolomics ; Computational biology ; Computer science ; Stromal cell ; Tumor microenvironment ; Cancer ; Nanotechnology ; Biology ; Bioinformatics ; Cancer research ; Materials science ; Genetics Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Samuel Guemou | Liuting Zhang | Shuai Li | Yiqun Jiang | Zhong Tao | Zichuan Lu | Ren Zhou | Fuying Wu | Qian Li
Source: Journal of Material Science and Technology (article, 2023-08-17)
Field: Materials Science — Materials Chemistry

Exceptional catalytic effect of novel rGO-supported Ni-Nb nanocomposite on the hydrogen storage properties of MgH2 Materials science ; Magnesium hydride ; Nanocomposite ; Catalysis ; Hydrogen storage ; Calcination ; Dehydrogenation ; Hydride ; Chemical engineering ; Ternary operation ; Composite number ; Desorption ; Sorption ; Hydrogen ; Inorganic chemistry ; Nanotechnology ; Alloy ; Physical chemistry ; Chemistry ; Composite material ; Metallurgy ; Adsorption ; Metal ; Organic chemistry Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Catalysis and Hydrodesulfurization Studies
Authors: Yixin Yu | Xianguang Zhao | Xudong Xu | Chenwen Cai | Xuemei Tang | Qingyun Zhang | Liang Zhong | Fusheng Zhou | Dongqin Yang | Zhiling Zhu
Source: Advanced Materials (article, 2023-08-23)
Field: Materials Science — Materials Chemistry

Rational Design of Orally Administered Cascade Nanozyme for Inflammatory Bowel Disease Therapy Inflammatory bowel disease (IBD) affects millions of individuals worldwide annually. Enteric reactive oxygen species (ROS) play critical roles in the physiology and pathology of IBD. Nanozymes hold great promise for the treatment of IBD because of their exceptional ability to regulate redox homeostasis during ROS-related inflammation. However, the rapid development of orally administered, acid-tolerant, antioxidant nanozymes for IBD therapy is challenging. Here, a nine-tier high-throughput screening strategy is established to address the multifaceted IBD treatment demands, including intrinsic stability, radioactivity, solubility, gut microbiome toxicity, biomimetic elements, intermediate frontier molecular orbitals, reaction energy barriers, negative charges, and acid tolerance. Ni<sub>3</sub> S<sub>4</sub> is selected as the best matching material from 146 323 candidates, which exhibits superoxide dismutase-catalase bienzyme-like activity and is 3.13- and 1.80-fold more active than natural enzymes. As demonstrated in a mouse model, Ni<sub>3</sub> S<sub>4</sub> is stable in the gastrointestinal tract without toxicity and specifically targets the diseased colon to alleviate oxidative stress. RNA and 16S rRNA sequencing analyses show that Ni<sub>3</sub> S<sub>4</sub> effectively inhibits the cellular pathways of pro-inflammatory factors and restores the gut microbiota. This study not develops a highly efficient orally administered cascade nanozyme for IBD therapy and offers a next-generation paradigm for the rational design of nanomedicine through data-driven approaches. Inflammatory bowel disease ; Oxidative stress ; Reactive oxygen species ; Rational design ; Gastrointestinal tract ; Superoxide dismutase ; Inflammation ; Gut flora ; Ulcerative colitis ; Antioxidant ; Disease ; Crohn's disease ; Bioinformatics ; Pharmacology ; Biology ; Medicine ; Chemistry ; Immunology ; Biochemistry ; Internal medicine ; Genetics Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Yury Lysogorskiy | Anton Bochkarev | Matous Mrovec | Ralf Drautz
Source: Physical Review Materials (article, 2023-04-12)
Field: Materials Science — Materials Chemistry

Active learning strategies for atomic cluster expansion models The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any interatomic potential requires a careful selection of training data and thorough validation, an automation of the construction of the training dataset as well as an indication of a model's uncertainty are highly desirable. In this work, we compare the performance of two approaches for uncertainty indication of ACE models based on the D-optimality criterion and ensemble learning. While both approaches show comparable predictions, the extrapolation grade based on the D-optimality (MaxVol algorithm) is more computationally efficient. In addition, the extrapolation grade indicator enables an active exploration of new structures, opening the way to the automated discovery of rare-event configurations. We demonstrate that active learning is also applicable to explore local atomic environments from large-scale molecular-dynamics simulations. Extrapolation ; Cluster (spacecraft) ; Set (abstract data type) ; Computer science ; Interatomic potential ; Basis (linear algebra) ; Scale (ratio) ; Automation ; Selection (genetic algorithm) ; Work (physics) ; Training set ; Machine learning ; Molecular dynamics ; Artificial intelligence ; Physics ; Mathematics ; Computational chemistry ; Chemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Nuclear Materials and Properties
Authors: Niranjana Sundararajan | Heena Shabnam Habeebsheriff | Karthikkumar Dhanabalan | Võ Hữu Công | Ling Shing Wong | Rajamani Ranjithkumar | Bablu Kumar Dhar
Source: Global Challenges (review, 2023-12-25)
Field: Materials Science — Materials Chemistry

Mitigating Global Challenges: Harnessing Green Synthesized Nanomaterials for Sustainable Crop Production Systems Green nanotechnology, an emerging field, offers economic and social benefits while minimizing environmental impact. Nanoparticles, pivotal in medicine, pharmaceuticals, and agriculture, are now sourced from green plants and microorganisms, overcoming limitations of chemically synthesized ones. In agriculture, these green-made nanoparticles find use in fertilizers, insecticides, pesticides, and fungicides. Nanofertilizers curtail mineral losses, bolster yields, and foster agricultural progress. Their biological production, preferred for environmental friendliness and high purity, is cost-effective and efficient. Biosensors aid early disease detection, ensuring food security and sustainable farming by reducing excessive pesticide use. This eco-friendly approach harnesses natural phytochemicals to boost crop productivity. This review highlights recent strides in green nanotechnology, showcasing how green-synthesized nanomaterials elevate crop quality, combat plant pathogens, and manage diseases and stress. These advancements pave the way for sustainable crop production systems in the future. Crop productivity ; Agriculture ; Sustainable agriculture ; Productivity ; Agricultural productivity ; Food security ; Business ; Agrochemical ; Crop protection ; Biotechnology ; Environmentally friendly ; Crop production ; Environmental science ; Natural resource economics ; Environmental planning ; Agroforestry ; Ecology ; Biology ; Economics Nanoparticles: synthesis and applications
Authors: Jonathan Quinson | Sebastian Kunz | Matthias Arenz
Source: ACS Catalysis (article, 2023-03-27)
Field: Chemistry — Organic Chemistry

Surfactant-Free Colloidal Syntheses of Precious Metal Nanoparticles for Improved Catalysts Colloidal syntheses of nanomaterials offer multiple benefits to study, understand, and optimize unsupported and supported catalysts. In particular, colloidal syntheses are relevant to the synthesis of (precious) metal nanoparticles. By separating the synthesis of the active phase, i.e., the nanoparticles, from supporting steps, a deeper knowledge and rational control of the properties of supported catalysts is gained. The effect(s) of the size, shape, and composition of the nanoparticle, the nature of the support, or the metal loading on a support can be studied in more systematic ways. The fundamental knowledge gained paves the way for catalyst optimization by tuning the catalyst activity, selectivity, and stability. However, most colloidal syntheses require the use of additives or surfactants, which are detrimental to most catalytic reactions because they typically block catalyst active sites. Surfactant removal is therefore often required, which adds complexity to the synthesis and the analysis of the obtained results. Developing surfactant-free strategies to obtain stable colloidal nanoparticles is therefore a rising field of research that is here reviewed. A focus is given to laser synthesis and processing of colloids-, solution plasma process-, N,N-dimethylformamide-, polyol-, and recently reported monoalcohol-based syntheses. The relevance of these synthetic approaches for catalysis is detailed with a focus on heterogeneous catalysis and electrocatalysis. Catalysis ; Nanoparticle ; Nanotechnology ; Electrocatalyst ; Nanomaterial-based catalyst ; Heterogeneous catalysis ; Chemistry ; Nanomaterials ; Pulmonary surfactant ; Colloid ; Rational design ; Materials science ; Chemical engineering ; Organic chemistry Nanomaterials for catalytic reactions ; Gold and Silver Nanoparticles Synthesis and Applications ; Catalytic Processes in Materials Science