jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Benediktus Madika | Aditi Saha | Chi Jung Kang | Batzorig Buyantogtokh | Joshua Agar | Chris Wolverton | Peter W. Voorhees | P. B. Littlewood | Sergei V. Kalinin | Seungbum Hong
Source: ACS Nano (review, 2025-07-25)
Field: Materials Science — Materials Chemistry

Artificial Intelligence for Materials Discovery, Development, and Optimization This review highlights the recent transformative impact of artificial intelligence (AI), machine learning (ML), and deep learning (DL) on materials science, emphasizing their applications in materials discovery, development, and optimization. AI-driven methods have revolutionized materials discovery through structure generation, property prediction, high-throughput (HT) screening, and computational design while advancing development with improved characterization and autonomous experimentation. Optimization has also benefited from AI's ability to enhance materials design and processes. The review will introduce fundamental AI and ML concepts, including supervised learning, unsupervised learning, semi-supervised learning, and reinforcement learning (RL), alongside advanced DL models such as recurrent neural networks (RNNs), convolutional neural networks (CNNs), graph neural networks (GNNs), generative models, and Transformer-based models, which are critical for analyzing complex material data sets. It also covers core topics in materials informatics, including structure-property relationships, material descriptors, quantitative structure-property relationships (QSPR), and strategies for managing missing data and small data sets. Despite these advancements, challenges such as inconsistent data quality, limited model interpretability, and a lack of standardized data-sharing frameworks persist. Future efforts will focus on improving robustness, integrating causal reasoning and physics-informed AI, and leveraging multimodal models to enhance scalability and transparency, unlocking new opportunities for more advanced materials discovery, development, and optimization. Furthermore, the integration of quantum computing with AI will enable faster and more accurate results, and ethical frameworks will ensure responsible human-AI collaboration, addressing concerns of bias, transparency, and accountability in decision-making. Artificial intelligence ; Computer science ; Interpretability ; Machine learning ; Deep learning ; Benchmarking ; Data science ; Reinforcement learning ; Robustness (evolution) Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Bing Deng | Lucas Eddy | Kevin M. Wyss | Chandra Sekhar Tiwary | James M. Tour
Source: Nature Reviews Clean Technology (article, 2025-01-15)
Field: Chemistry — Inorganic Chemistry

Flash Joule heating for synthesis, upcycling and remediation Electric heating methods are being developed and used to electrify industrial applications and lower their carbon emissions. Direct Joule resistive heating is an energy-efficient electric heating technique that has been widely tested at the bench scale and could replace some energy-intensive and carbon-intensive processes. In this Review, we discuss the use of flash Joule heating (FJH) in processes that are traditionally energy-intensive or carbon-intensive. FJH uses pulse current discharge to rapidly heat materials directly to a desired temperature; it has high-temperature capabilities (>3,000 °C), fast heating and cooling rates (>102 °C s−1), short duration (milliseconds to seconds) and high energy efficiency (~100%). Carbon materials and metastable inorganic materials can be synthesized using FJH from virgin materials and waste feedstocks. FJH is also applied in resource recovery (such as from e-waste) and waste upcycling. An emerging application is in environmental remediation, where FJH can be used to rapidly degrade perfluoroalkyl and polyfluoroalkyl substances and to remove or immobilize heavy metals in soil and solid wastes. Life-cycle and technoeconomic analyses suggest that FJH can reduce energy consumption and carbon emissions and be cost-efficient compared with existing methods. Bringing FJH to industrially relevant scales requires further equipment and engineering development. Flash Joule heating is an energy-efficient electric heating method that is applied to materials synthesis, waste upcycling and environmental remediation. This Review discusses the fundamentals and use of flash Joule heating, its scalability and its sustainability compared with industrially used processes. Flash (photography) ; Joule heating ; Environmental remediation ; Materials science ; Joule (programming language) ; Engineering physics ; Environmental science ; Composite material ; Electrical engineering ; Engineering ; Physics ; Optics Zeolite Catalysis and Synthesis ; Nanomaterials for catalytic reactions ; Extraction and Separation Processes
Authors: Guo Li | Z. Fu | Haoran Li | Ran Wei | Jing Guo | Haiwang Wang | Jian Ying Qi
Source: Advances in Colloid and Interface Science (review, 2025-03-07)
Field: Materials Science — Biomaterials

Smart hydrogel: A new platform for cancer therapy Cancer therapy ; Nanotechnology ; Self-healing hydrogels ; Cancer ; Chemistry ; Medicine ; Materials science ; Internal medicine ; Polymer chemistry Nanoparticle-Based Drug Delivery ; 3D Printing in Biomedical Research ; Graphene and Nanomaterials Applications
Authors: Mukesh Khadka | Manoj Sah | Rimjhim Chaudhary | Suresh Kumar Sahani | Kameshwar Sahani | Binay Kumar Pandey | Digvijay Pandey
Source: Scientific Reports (article, 2025-01-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electron charge density is shown in Mulliken atomic charge as a bar chart and also as a color-filled map in Molecular Electrostatic Potential (MEP). Using these properties, the possibility of different charge transfers occurring within the molecule was evaluated. The calculated values of the energy gap from HOMO-LUMO mapping, illustrated in Frontier Molecular Orbitals (FMO) and Density of State (DOS), were found to be similar for both the neutral and anion states in the gaseous and water solvent phases. Both the global and local reactivity were studied to understand the reactivity of the PE molecule. Using the thermodynamic parameters, the thermochemical property of the title molecule was understood. Non-covalent interaction was studied to understand the Van der Waals interactions, hydrogen bonds, and steric repulsion in the title molecule. Natural Bond Orbital (NBO) Analysis was performed to understand the strongest stabilization interaction. In the vibrational analysis, Total Electron Density (TED) assignments were done in the intense region where the frequency of the title molecule was shifted distinctly. For vibrational spectroscopy, FT-IR and Raman spectra in the neutral and anion states were plotted and compared. Using the TD-DFT technique, the UV-Vis spectra along with Tauc's plot were studied. Finally, topological analysis, electron localized function (ELF), and localized orbital locator (LOL) were performed in the PE molecule. Natural bond orbital ; Density functional theory ; HOMO/LUMO ; Chemistry ; Atoms in molecules ; Molecule ; van der Waals force ; Molecular orbital ; Computational chemistry ; Electron density ; Physical chemistry ; Electron ; Physics ; Organic chemistry Nonlinear Optical Materials Research ; Free Radicals and Antioxidants ; Organic Chemistry Cycloaddition Reactions
Authors: Rumiana Koynova | Kevin J. Hughes | Magesh Ganesan | Kavita A. Iyer | Krittika Ralhan | Leilani Lotti Díaz | Robert E. Bird | Julian Ivanov | Qiongqiong Angela Zhou
Source: ACS Nano (review, 2025-01-17)
Field: Materials Science — Biomaterials

Transforming Medicine: Cutting-Edge Applications of Nanoscale Materials in Drug Delivery Since their inception in the early 1960s, the development and use of nanoscale materials have progressed tremendously, and their roles in diverse fields ranging from human health to energy and electronics are undeniable. The application of nanotechnology inventions has revolutionized many aspects of everyday life including various medical applications and specifically drug delivery systems, maximizing the therapeutic efficacy of the contained drugs by means of bioavailability enhancement or minimization of adverse effects. In this review, we utilize the CAS Content Collection, a vast repository of scientific information extracted from journal and patent publications, to analyze trends in nanoscience research relevant to drug delivery in an effort to provide a comprehensive and detailed picture of the use of nanotechnology in this field. We examine the publication landscape in the area to provide insights into current knowledge advances and developments. We review the major classes of nanosized drug delivery systems, their delivery routes, and targeted diseases. We outline the most discussed concepts and assess the advantages of various nanocarriers. The objective of this review is to provide a broad overview of the evolving landscape of current knowledge regarding nanosized drug delivery systems, to outline challenges, and to evaluate growth opportunities. The merit of the review stems from the extensive, wide-ranging coverage of the most up-to-date scientific information, allowing unmatched breadth of landscape analysis and in-depth insights. Nanotechnology ; Drug delivery ; Materials science ; Nanoscopic scale ; Enhanced Data Rates for GSM Evolution ; Drug ; Computer science ; Medicine ; Pharmacology ; Artificial intelligence Nanoparticle-Based Drug Delivery ; Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications
Authors: Han Jiang | Zhao Ding | Yuting Li | Lin Guo | Shaoyuan Li | Wenjia Du | Yu'an Chen | Leon L. Shaw | Fusheng Pan
Source: Chemical Science (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Hierarchical interface engineering for advanced magnesium-based hydrogen storage: synergistic effects of structural design and compositional modification Interface engineering fundamentally revolutionizes magnesium-based hydrogen storage systems by orchestrating atomic-scale interactions and mass transport pathways through precisely engineered structural architectures and chemical environments. This review presents a paradigm-shifting framework that transcends conventional surface modification approaches, establishing interface engineering as a cornerstone strategy for next-generation hydrogen storage materials. Through sophisticated control of interface architecture - from one-dimensional confined channels that facilitate directional hydrogen diffusion, to two-dimensional platforms that maximize catalytic interactions, to three-dimensional networks that optimize spatial organization - we unlock unprecedented control over hydrogen storage dynamics. The strategic modulation of interface chemistry creates synergistic effects between structural features and catalytic functionalities. Metal-metal interfaces orchestrate electron transfer processes and facilitate hydrogen dissociation, while engineered support interfaces maintain structural integrity and enhance cycle life. This multi-level interface control enables simultaneous optimization of thermodynamic destabilization and kinetic enhancement. Advanced characterization and theoretical modeling reveal that the controlled evolution of interface structure during hydrogen cycling plays a pivotal role in determining long-term performance stability. Our comprehensive analysis establishes fundamental correlations between interface architecture and hydrogen storage mechanisms, providing critical insights for rational material design. The review concludes by identifying key challenges and opportunities in translating these interface engineering principles into practical energy storage technologies, offering a roadmap for future development of high-performance magnesium-based hydrogen storage systems. Interface (matter) ; Hydrogen storage ; Magnesium ; Nanotechnology ; Computer science ; Atomic units ; Hydrogen ; Materials science ; Chemistry ; Physics ; Metallurgy ; Operating system Hydrogen Storage and Materials ; Magnesium Alloys: Properties and Applications ; Ammonia Synthesis and Nitrogen Reduction
Authors: Jilong Li | Jiwu Zhao | Sibo Wang | Kang‐Shun Peng | Bo Su | Kunlong Liu | Sung‐Fu Hung | Mei‐Rong Huang | Guigang Zhang | Huabin Zhang | Xinchen Wang
Source: Journal of the American Chemical Society (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Activating Lattice Oxygen in Perovskite Ferrite for Efficient and Stable Photothermal Dry Reforming of Methane Lattice oxygen (LO)-mediated photothermal dry reforming of methane (DRM) presents a promising approach to syngas production. However, realizing high DRM efficiency and durability remains challenging due to the difficulty in activating LOs in catalysts. Herein, we demonstrate that partially substituting Fe sites in perovskite ferrite (LaFeO<sub>3</sub>) by Mn triggers LOs, bestowing the catalyst with superior activity and stability for photothermal DRM after modification with Ru. The Mn exchange induces a charge transfer from La to Mn, which combined with the incoming photoexcited electrons reconstructs the perovskite's electronic structure, weakening the La-O-Mn bonds and facilitating the LO migration. Meanwhile, photogenerated holes migrate to surface LOs, further enhancing their reactivity to mediate DRM. Under light irradiation, the catalyst exhibits an outstanding syngas production rate (H<sub>2</sub>: 42.89 mol g<sub>Ru</sub><sup>-1</sup> h<sup>-1</sup>, CO: 54.92 mol g<sub>Ru</sub><sup>-1</sup> h<sup>-1</sup>) while stably operating over 150 h. It also achieves a methane turnover frequency of 0.9 s<sup>-1</sup> and a light-to-chemical energy efficiency of 15.3%, setting a benchmark for light-driven DRM performance. This work underscores the significance of exact site doping in metal oxides to fine-tune LO activity, providing valuable guidance for fabricating efficient catalysts for solar-powered redox reactions proceeded via the light-supported Mars-van Krevelen mechanism. Chemistry ; Methane ; Carbon dioxide reforming ; Oxygen ; Chemical engineering ; Photothermal therapy ; Oxygen permeability ; Nanotechnology ; Catalysis ; Syngas ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Chemical Looping and Thermochemical Processes
Authors: Xiaopeng Bai | Xingcai Zhang
Source: Nano-Micro Letters (review, 2025-02-05)
Field: Materials Science — Materials Chemistry

Artificial Intelligence-Powered Materials Science The advancement of materials has played a pivotal role in the advancement of human civilization, and the emergence of artificial intelligence (AI)-empowered materials science heralds a new era with substantial potential to tackle the escalating challenges related to energy, environment, and biomedical concerns in a sustainable manner. The exploration and development of sustainable materials are poised to assume a critical role in attaining technologically advanced solutions that are environmentally friendly, energy-efficient, and conducive to human well-being. This review provides a comprehensive overview of the current scholarly progress in artificial intelligence-powered materials science and its cutting-edge applications. We anticipate that AI technology will be extensively utilized in material research and development, thereby expediting the growth and implementation of novel materials. AI will serve as a catalyst for materials innovation, and in turn, advancements in materials innovation will further enhance the capabilities of AI and AI-powered materials science. Through the synergistic collaboration between AI and materials science, we stand to realize a future propelled by advanced AI-powered materials. Expediting ; Nanotechnology ; Applications of artificial intelligence ; Environmentally friendly ; Computer science ; Engineering ethics ; Engineering ; Systems engineering ; Artificial intelligence ; Materials science Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Ferroelectric and Negative Capacitance Devices
Authors: D.F. Li | Jianhang Yin | Zeping Yu | Ziqian Gao | Na Xu | Lei Meng
Source: Sensors and Actuators B Chemical (article, 2025-08-08)
Field: Materials Science — Materials Chemistry

Artificial intelligence-assisted colorimetric sensor array based on supramolecular self-assembled nanozymes for visual monitoring of pesticide residues Supramolecular chemistry ; Nanotechnology ; Chemistry ; Pesticide ; Self-assembly ; Computer science ; Materials science ; Organic chemistry ; Molecule ; Biology Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Anil Kumar Meher | Akli Zarouri
Source: Analytica—A Journal of Analytical Chemistry and Chemical Analysis (article, 2025-03-11)
Field: Chemistry — Analytical Chemistry

Green Analytical Chemistry—Recent Innovations Green analytical chemistry represents a transformative approach to analytical science, emphasizing sustainability and environmental stewardship while maintaining high standards of accuracy and precision. This review highlights recent innovations in green analytical chemistry, including the use of green solvents, such as water, supercritical carbon dioxide, ionic liquids, and bio-based alternatives, as well as energy-efficient techniques like microwave-assisted, ultrasound-assisted, and photo-induced processes. Advances in green instrumentation, including miniaturized and portable devices, and the integration of automation and chemometric tools, have further enhanced efficiency and reduced the environmental footprint of analytical workflows. Despite these advancements, challenges remain, including the need to balance analytical performance with eco-friendliness and the lack of global standards to measure and promote sustainable practices consistently. However, the future of green analytical chemistry looks promising, with emerging technologies like artificial intelligence and digital tools offering new ways to optimize workflows, minimize waste, and streamline analytical processes. By focusing on these areas, green analytical chemistry is transforming analytical methodologies into tools that not only achieve high performance but also align with global sustainability goals. This review underscores how green analytical chemistry is more than just a scientific discipline, but a pathway for reducing the ecological impact of analytical processes while driving innovation in science and industry. With the continued commitment to research, collaboration, and the adoption of cutting-edge technologies, green analytical chemistry has the potential to shape a greener and more sustainable future for analytical chemistry and its diverse applications. Chemistry ; Nanotechnology ; Biochemical engineering ; Engineering ; Environmental chemistry ; Engineering physics ; Materials science Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Pesticide Residue Analysis and Safety
Authors: Sunil Kumar | Syed Muhammad Zain Mehdi | Manish Taunk | Sanjeev Kumar | Amit Aherwar | Sudhanshu Singh | Tej Singh
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Synergistic effects of polymer integration on the properties, stability, and applications of MXenes This review explores MXene–polymer hybrids to enhance MXene oxidation stability and polymer functionality. It covers fabrication techniques, uses in various fields, and highlights challenges and future opportunities for MXene–polymer nanocomposites. MXenes ; Stability (learning theory) ; Polymer ; Materials science ; Nanotechnology ; Computer science ; Composite material ; Machine learning MXene and MAX Phase Materials ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Zhen Zhang | Ethan C. Quinn | Jacob K. Kenny | Alexandra Grigoropoulos | Jason S. DesVeaux | Tiffany Chen | Li Zhou | Ting Xu | Gregg T. Beckham | Eugene Y.‐X. Chen
Source: Science (article, 2025-01-16)
Field: Materials Science — Biomaterials

Stereomicrostructure-regulated biodegradable adhesives Commercial adhesives are petroleum-based thermoset networks or nonbiodegradable thermoplastic hot melts, making them ideal targets for replacement by biodegradable alternatives. Poly(3-hydroxybutyrate) (P3HB) is a biorenewable and biodegradable alternative to conventional plastics, but microbial P3HB, which has a stereoperfect stereomicrostructure, exhibits no adhesion. In this study, by elucidating the fundamental relationship between chemocatalytically engineered P3HB stereomicrostructures and adhesion properties, we found that biodegradable syndio-rich P3HB exhibits high adhesion strength and outperforms common commercial adhesives, whereas syndiotactic, isotactic, or iso-rich P3HB shows no measurable adhesion. The syndio-rich stereomicrostructure brings about desired thermomechanical and viscoelastic properties of P3HB that enable strong adhesion to a range of substrates tested, including aluminum, steel, glass, and wood, and its performance is insensitive to molar mass and reprocessing or reuse. Adhesive ; Chemistry ; Polymer science ; Organic chemistry biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Advanced Polymer Synthesis and Characterization
Authors: Deepak Kumar Behera | Priyanka Priyadarshini | Kulamani Parida
Source: Dalton Transactions (review, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

ZIF-8 metal–organic frameworks and their hybrid materials: emerging photocatalysts for energy and environmental applications In the face of escalating environmental challenges such as fossil fuel dependence and water pollution, innovative solutions are essential for sustainable development. In this regard, zeolitic imidazolate frameworks (ZIFs), specifically ZIF-8, act as promising photocatalysts for environmental remediation and renewable energy applications. ZIF-8, a subclass of metal-organic frameworks (MOFs), is renowned for its large specific surface area, high porosity, rapid electron transfer ability, abundant functionalities, ease of designing, controllable properties, and remarkable chemical and thermal stability. However, its application as a standalone photocatalyst is limited by issues such as particle aggregation, poor water stability, and insufficient visible light absorption. By integrating ZIF-8 with various photoactive materials to form composite catalysts, these drawbacks can be mitigated, leading to enhanced photocatalytic efficiency. The review discusses the synthesis, properties, and applications of ZIF-8-based photocatalysts in light-driven H<sub>2</sub> evolution, H<sub>2</sub>O<sub>2</sub> evolution, CO<sub>2</sub> reduction, and dye and drug degradation. It also highlights the challenges and future research directions in developing cost-effective, scalable, and environmentally friendly ZIF-8 composites for industrial applications. The potential of ZIF-8 composites to contribute to sustainable global energy solutions and environmental cleanup is significant, yet further exploration is required to harness their capabilities thoroughly. Metal-organic framework ; Materials science ; Nanotechnology ; Photocatalysis ; Environmental science ; Environmental chemistry ; Chemistry ; Organic chemistry ; Catalysis ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications