jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Salim Belouettar | M. Bel Hadj Amor | B. Patzák | Heng Hu
Source: Composite Structures (article, 2025-03-01)
Field: Materials Science — Materials Chemistry

DeeMa-Hub: Cloud-enabled semantic platform for data-driven multiscale co-design and co-simulation of composite materials and structures Cloud computing ; Composite number ; Computer science ; Co-simulation ; Materials science ; Structural engineering ; Engineering ; Composite material ; Simulation ; Operating system Machine Learning in Materials Science ; Manufacturing Process and Optimization ; Injection Molding Process and Properties
Authors: Lushan Sun | Jian Sun | Mingqiong Tong | Yanyan Zhao | Xiangling Gu
Source: Materials Horizons (review, 2025-09-12)
Field: Chemistry — Organic Chemistry

Confined polymerization: multidimensional regulation, advanced measurements and cutting-edge applications Confined polymerization, as an innovative polymerization strategy, achieves precise control over the reaction pathway and microscopic structure of the product by confining the polymerization reaction within the physical space of a micro-nano scale. Compared with traditional large-scale or solution polymerization, confined polymerization is carried out in confined spaces, such as nanochannels, layered intermediate layers, or porous material pores, significantly altering properties such as the polymerization rate, molecular weight distribution, glass transition temperature, and product morphology. This review systematically classifies the limited-domain polymerization strategies in different dimensional spaces, clarifies their mechanism differences, and emphasizes the progress in characterisation techniques, including <i>in situ</i> microscopy, spectroscopy, and computational simulation. Additionally, we discuss confined polymerization in cutting-edge applications, such as water purification, medical diagnosis and treatment, energy storage, catalysis, and composite coatings. By combining fundamental principles with functional innovation, we identify the key challenges, such as real-time mechanism detection and scalable synthesis, and propose future directions, including dynamic limitations, biomimetic design, and AI-driven optimization. The aim of this article is to stimulate the attention of more scholars to the field of confined polymerization, thereby accelerating breakthrough progress in this field and providing innovative material solutions for global challenges such as climate change, disease treatment, and clean energy. Polymerization ; Field (mathematics) ; Product (mathematics) ; Mechanism (biology) ; Confined space ; Interfacial polymerization ; Porosity Advanced Polymer Synthesis and Characterization
Authors: Haruka Tobita | Kosuke Sakano | Hiroaki Imai | Yusuke Yamashita | Yuya Oaki
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Data-driven finding of organic anode active materials for lithium-ion batteries from natural flower scent products using capacity predictors New organic anode active materials for lithium-ion batteries, such as dichlorobenzene and pyrrole derivatives, have been efficiently identified using performance prediction models based on natural products from flower scents. Anode ; Lithium (medication) ; Battery (electricity) ; Lithium-ion battery ; Ion ; Natural (archaeology) ; Environmental science ; Materials science ; Chemistry ; Biology ; Physics ; Electrode ; Organic chemistry Spectroscopy and Chemometric Analyses
Authors: Krishna Chandra Panda | B.V.V. Ravi Kumar | Sruti Jammula | Biswa Mohan Sahoo
Source: Current Microwave Chemistry (review, 2025-07-21)
Field: Chemistry — Organic Chemistry

A Comprehensive Review on Current Microwave Chemistry Background: Microwave technology is widely used in chemical synthesis and offers unique opportunities that are unachievable with the use of conventional methods of heating. This study aims to review the background, methods, and development in microwave-assisted chemistry and advances with a focus on its increasing relevance in various disciplines. Microwave chemistry promises to greatly decrease the time to complete a reaction from hours to minutes, and increase yield and purity all at once. Methods: The rationale for this approach is based on specific patterns in communication, for exam-ple, dipolar polarization and ionic mobility that distinguish the effective transfer of energy to mo-lecular systems. Details of these principles are explored and related to synthetic organic chemistry, materials chemistry, and green chemistry. The assessment of microwave-supported processes demonstrates advances in the preparation of heterocycles, medicinal chemistry, and polymer chem-istry. Results: These refined works not only increase the reaction efficiency but also do all this with the help of excluding hazardous reagents for the environment, which is a great idea concerning Sus-tainable Chemistry. Subsequent advancements of hybrid reactors and the utilization of real-time monitoring enhance the adaptability of microwave technology. Microwave synthetic chemistry in the present context involves nanotechnology and catalysis for the production of multifunctional materials and nanoscale particles. Furthermore, the paper discusses directions in environmental ap-plications, including pollutant degradation and renewable energy systems, so as to demonstrate that the technology is relevant to fighting global issues. However, microwave chemistry comes with certain limitations such as scalability, the problem of non-uniform heating, and the long-term costs of purchasing exotic microwave equipment. Conclusion: This research also presents a detailed description of these limitations and offers rem-edies as discussed by creating adaptive microwave systems for system and computational models for reaction optimization. Finally, this work closes with a discussion of potential perspectives for microwave chemistry, ranging from the concept of interdisciplinary approaches and the inclusion of artificial intelligence in reaction design and process monitoring. Because of its revolutionary capability, microwave chemistry is on the verge of revolutionizing the chemical industry. Current (fluid) ; Microwave ; Chemistry ; Engineering physics ; Nanotechnology ; Biochemical engineering ; Environmental chemistry ; Computer science ; Engineering ; Materials science ; Electrical engineering ; Telecommunications Microwave-Assisted Synthesis and Applications
Authors: L. Hatfield | Chipp Jansen | Zhengtao Ma | Boyuan Tuo | Elif Özden Yenigün | Sharon Baurley
Source: The Design Journal (article, 2025-11-02)
Field: Materials Science — Materials Chemistry

An evaluation study of <i>AiLoupe</i> : An AI driven design tool to source and select textile materials Design tool ; Textile ; Software tool ; Machine tool ; Expert system Material Selection and Properties ; Textile materials and evaluations ; Architecture and Computational Design
Authors: Qiutong Li | Jin Qi | Chenyu Gao | Xijun Zhang | Xinyue Zhao | Yan He | Dianming Chu | Wenjuan Bai
Source: Carbon letters (article, 2025-07-22)
Field: Materials Science — Materials Chemistry

Advances in data-driven integrated design synthesis optimization and prediction of carbon nanotube Materials science ; Carbon nanotube ; Nanotechnology ; Nanotube ; Systems engineering ; Engineering Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Machine Learning in Materials Science
Authors: Chih-Hsuan Yang | Rebekah Duke | Parker Sornberger | Moses Ogbaje | Chad Risko | Baskar Ganapathysubramanian
Source: ChemRxiv (preprint, 2025-02-25)
Field: Chemistry — Physical and Theoretical Chemistry

MolGen-Transformer: A molecule language model for the generation and latent space exploration of pi-conjugated molecules The application of generative artificial intelligence (AI) to molecular discovery has unlocked vast potential for the automated design of new chemical systems. Molecular language models (LM), however, face several challenges that impact their effectiveness, including incomplete coverage of chemical space, due to limitations in training dataset diversity and size, chemical insights within latent space representations, and reconstruction reliability. Here, we present MolGen-Transformer, a generative AI model designed to address these challenges through a latent-space-centered approach. Trained on a large and diverse dataset of approximately 198 million organic molecules, the model achieves 100% molecular reconstruction accuracy, ensuring stable and reliable latent space representations. MolGen-Transformer leverages robust molecular encoding (here, the SELFIES representation) to guarantee valid outputs, enhance computational efficiency, and create a chemically meaningful latent space. To demonstrate the model’s capabilities, we develop and employ three sampling strategies: (1) production of diverse molecules through random latent space sampling, (2) generation of chemically similar molecules with tunable similarity and diversity, and (3) interpolation to identify chemical intermediates between target molecules, to provide insights into the continuity of the latent space. These methods enable flexible exploration of chemical space while addressing limitations of existing approaches. Combining accuracy and scalability, the MolGen-Transformer provides a versatile platform for generating chemically relevant and structurally diverse molecular data. To promote further innovation and facilitate new opportunities for AI-driven molecular discovery, both the model and sampling methods are publicly available. Conjugated system ; Pi ; Molecule ; Transformer ; Computer science ; Chemistry ; Physics ; Biochemistry ; Organic chemistry ; Polymer ; Quantum mechanics Various Chemistry Research Topics ; Chemical Synthesis and Analysis ; Chemistry and Chemical Engineering
Authors: Jiaojiao Dai | Xing Xue | Xiangyi Jiang | Xinyong Liu | Peng Zhan
Source: Expert Opinion on Drug Discovery (review, 2025-08-30)
Field: Chemistry — Organic Chemistry

Advances in click chemistry for drug discovery and development Click chemistry serves as a powerful enabler of accelerated drug discovery and development. Nevertheless, its clinical translation faces challenges such as physiological interference, pharmacokinetic requirements, and the potential toxicity of metal catalysts. Going forward, research should prioritize optimizing click chemistry reactions to enhance biocompatibility, safety, and stability. Meanwhile, combining click chemistry with artificial intelligence offers promise for identifying structurally diverse candidate molecules that are also synthetically feasible. Chemoselectivity ; Click chemistry ; Drug discovery ; Modularity (biology) ; Chemistry ; Computer science ; Combinatorial chemistry ; Nanotechnology ; Computational biology ; Organic chemistry ; Biochemistry ; Materials science ; Biology ; Catalysis Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques ; Monoclonal and Polyclonal Antibodies Research
Authors: Donggeon Shin | Yoon Soo Han | Hyeonghun Kim
Source: Materials Today Communications (article, 2025-03-25)
Field: Materials Science — Materials Chemistry

Novel strategy for suppressing the electrical conductivity of high-loaded CNT/epoxy composites prepared using powder atomic layer deposition Materials science ; Epoxy ; Composite material ; Atomic layer deposition ; Layer (electronics) ; Electrical resistivity and conductivity ; Conductivity ; Deposition (geology) Thermal properties of materials ; Carbon Nanotubes in Composites ; Graphene research and applications
Authors: Hang Qu | Fei Wang | Zhichao Lei | Xin-Chang Wang | LiuLin YANG | Xiao-Yu Cao | Chunhai Fan | Zhong-Qun Tian
Source: JACS Au (article, 2025-12-24)
Field: Materials Science — Biomaterials

Translating Nature’s Design Rules: How Catalysis and Life Science Guide Molecular Catassembly Molecular assembly is a fundamental organizational principle in both living organisms and the fabrication of functional materials. However, artificial self-assembly systems lag far behind biological systems in terms of efficiency, controllability, complexity, and functionality. Here, inspired by catalysis in chemical reactions, we propose a novel strategy, termed as molecular catassembly, that employs catassemblers to dynamically manipulate cooperative multisite noncovalent interactions, thereby directing the pathway and accelerating assembly processes. By translating catalytic and biological principles into the catassembly, we summarize the distinctive features and multifaceted roles of catassemblers in manipulating cooperative multisite noncovalent interactions, facilitating mass transfer in crowded environments, and mediating energy transduction and feedback that endow systems with information-processing capabilities. Furthermore, we emphasize the pivotal role of catassemblers in multistep reaction-assembly cascades for the fabrication of hierarchical functional materials and the regulation of the cellular signaling pathway. We further elucidate how the integration of artificial intelligence technologies offers transformative potential to redefine the research paradigm of molecular (cat-)-assembly. Nevertheless, the research of catassembly remains in its infancy and demands the integration of advanced concepts and methodologies from multiple disciplines. Such interdisciplinary efforts will be crucial for unraveling the complexity and functionality of molecular assembly, ultimately offering new perspectives and methodologies for both life sciences and soft matter research. Transformative learning ; Living systems ; Biological organism ; Basic research ; Synthetic biology ; Energy transfer Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Surface Chemistry and Catalysis
Authors: Yixin Ren | Xiaoting Fu | Xuerui Zhang | Shuo Wang | Xiaodong Bi
Source: TrAC Trends in Analytical Chemistry (article, 2025-11-07)
Field: Chemistry — Analytical Chemistry

Molecularly imprinted polymers towards disease diagnostics Molecularly imprinted polymer ; Molecular imprinting ; Selectivity ; Analyte ; Disease treatment ; Molecular recognition Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Carbon and Quantum Dots Applications
Authors: Muhamad Akrom | Supriadi Rustad | Hermawan Kresno Dipojono | Ryo Maezono | Hideaki Kasai
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Quantum Circuit Learning for Predicting Nature of Band Gap of Perovskite Oxides Perovskite (structure) ; Band gap ; Quantum ; Materials science ; Optoelectronics ; Physics ; Chemical engineering ; Quantum mechanics ; Engineering Electronic and Structural Properties of Oxides ; Machine Learning in Materials Science ; Machine Learning and ELM
Authors: Qiguang Liu | Y. Li | Zhenghao Wu | Junjie Cheng | Chang Jing | Jue Cheng | Jiahao Ma | junying zhang
Source: Advanced Science (article, 2025-12-23)
Field: Materials Science — Materials Chemistry

Record‐High Latent Heat, Ultra‐Fast Relaxation and Closed‐Loop Recycling Double‐Brush Polymer Networks for Self‐Adaptive Thermal Interface Management In the era of artificial intelligence (AI)-driven high-performance computing, phase change materials (PCMs) are critical for high-flux thermal management. PCMs are evolving toward high enthalpy, low interfacial thermal resistance (ITR), and high reliability. Herein, we design double-brush phase-change polymer (PVBS-TMC<sub>n</sub>) crosslinked by B─O─B and Si─O─B dynamic bonds, characterized by the ultra-fast relaxation time of 0.8 s under 80°C and closed-loop cycling. This architecture enhances the content of phase-change units for elevated theoretical enthalpy, while inherent multiple dynamic bonds and ultra-low entanglement minimize enthalpy loss, resulting in a record enthalpy of 240.7 J·g<sup>-1</sup>. Furthermore, a composite of flexibility PVBS-TMC<sub>14/24</sub> and graphene foam films (PVBS-TMC/GF) is fabricated as thermal interface materials using a stacking-cutting strategy, which self-adaptively modulates low-ITR in response to temperature, owing to phase transition properties, ultra-low modulus, and adaptive filling capability of dynamic polymer matrix. PVBS-TMC/GF significantly generates better thermal management efficiency compared to commercial products. The topology design of double-brush polymer dynamic networks and interfacial contact mechanisms provide fundamental insights for developing phase-change adaptive materials and advancing thermal management. Thermal ; Polymer ; Enthalpy ; Flexibility (engineering) ; Relaxation (psychology) ; Thermal grease ; Phase transition ; Graphene ; Phase (matter) Thermal properties of materials ; Phase Change Materials Research ; Thermal Expansion and Ionic Conductivity
Authors: Nur Umisyuhada Mohd Nor | Khaireddin Boukayouht | Samir El Hankari | Nor Aishah Saidina Amin
Source: Current Opinion in Green and Sustainable Chemistry (article, 2025-04-11)
Field: Materials Science — Materials Chemistry

Transformative approaches in photocatalytic CO2 conversion: The impact of AI and computational chemistry Transformative learning ; Photocatalysis ; Engineering physics ; Chemistry ; Nanotechnology ; Biochemical engineering ; Computer science ; Materials science ; Sociology ; Engineering ; Catalysis ; Pedagogy ; Organic chemistry Machine Learning in Materials Science ; Advanced Photocatalysis Techniques ; CO2 Reduction Techniques and Catalysts
Authors: Eba Mala Maldaye | Isiaka Oluwole Oladele | Benjamin Omotayo Adewuyi | Elias Tadesse Fisha
Source: Next research. (article, 2025-10-04)
Field: Materials Science — Materials Chemistry

Eco-friendly synthesis of silica and carbon-based nanoparticles from natural resources: A sustainable approach Nanoparticle ; Environmental remediation ; Environmentally friendly ; Process (computing) ; Sustainability ; Sustainable development ; Work (physics) ; Natural (archaeology) Nanoparticles: synthesis and applications ; Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications
Authors: Changyuan Jia | Baishun Zhao | Kaitian Mei | Wenwen Wu
Source: Journal of Polymer Research (article, 2025-09-27)
Field: Materials Science — Polymers and Plastics

A review of molecular arrangement orientation detection technology for polymers and composites: principles, research, and application Characterization (materials science) ; Polymer ; Molding (decorative) ; Orientation (vector space) ; Composite number ; Process (computing) ; Flow (mathematics) Polymer crystallization and properties ; Polymer composites and self-healing ; Epoxy Resin Curing Processes
Authors: Ghasem Naderi | Hasan Rezaei Haghighat | Hamid Salehi Mobarakeh | Farkhondeh Hemmati | Muhammad Naqvi | Hossein Ali Khonakdar
Source: Polymer Engineering and Science (article, 2025-10-19)
Field: Materials Science — Polymers and Plastics

Polymer Foams for Energy Applications: Storage, Harvesting, Dissipation, and Conversion ABSTRACT The growing demand for sustainable and high‐efficiency energy solutions has accelerated the exploration of multifunctional materials with adaptable properties. Among these, polymer foams, particularly flexible polymer foams, have emerged as versatile platforms for various energy‐related applications due to their low density, tunable porosity, mechanical compliance, and chemical versatility. This review provides a comprehensive overview of the recent advancements and emerging trends in the development and application of polymer foams across four critical domains: energy storage, energy harvesting, thermal energy management, and mechanical energy dissipation and conversion. In energy storage, polymer foams have enabled the creation of lightweight, conductive scaffolds for advanced batteries and supercapacitors, with innovations focusing on nanomaterial integration and self‐healing properties. In the field of energy harvesting, the integration of polymer foams into triboelectric and thermoelectric systems has enhanced ambient energy conversion through structural design optimization and the use of hybrid and shape‐memory composites. For thermal energy management, polymer foams serve as efficient thermal insulators and phase‐change material (PCM) carriers, with advances in bio‐based, flame‐retardant, and aerogel‐reinforced systems offering improved thermal regulation and sustainability. In mechanical energy applications, the development of impact‐resistant, vibration‐damping, and energy‐converting foams has supported innovations in protective gear, smart structures, and wearable devices. The review further highlights the evolution of polymer foams from passive insulators to smart, multifunctional materials that combine structural integrity with responsive behaviors such as sensing, actuation, and self‐repair. Moreover, current challenges are discussed alongside emerging strategies such as additive manufacturing, bioinspired design, and data‐driven material discovery. Energy transformation ; Polymer ; Mechanical energy ; Energy storage ; Nanomaterials ; Thermal energy ; Smart polymer ; Triboelectric effect ; Smart material Polymer Foaming and Composites ; Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications
Authors: Elizabeth Rani Edwin | Yuvaraj Muthu | Prabakaran Sankar | Sakthi Sanjana Deenadhayalan | Bharath Selvam | Karthikeyan Elumalai
Source: Biomedical Materials & Devices (article, 2025-07-10)
Field: Materials Science — Biomaterials

Supramolecular Polymers in Hybrid Drug Delivery Systems: A Promising Platform for Targeted and Responsive Therapeutics Drug delivery ; Nanotechnology ; Supramolecular chemistry ; Targeted drug delivery ; Drug ; Supramolecular polymers ; Computer science ; Combinatorial chemistry ; Chemistry ; Materials science ; Medicine ; Pharmacology ; Organic chemistry Nanoparticle-Based Drug Delivery ; Supramolecular Self-Assembly in Materials ; Advanced Drug Delivery Systems
Authors: Negin Karimzadeh Bajgiran | Sima Majidi | Jafar Azamat | Hamid Erfan‐Niya
Source: Computational Materials Science (article, 2025-05-19)
Field: Chemistry — Inorganic Chemistry

Multiscale modeling advances in MOF-based membranes for heavy metals separation from aqueous solutions Aqueous solution ; Membrane ; Materials science ; Chemical engineering ; Heavy metals ; Chemistry ; Environmental chemistry ; Physical chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Extraction and Separation Processes ; Membrane Separation Technologies
Authors: Ting Lv | Jing Zhang | Xiaomin Yang | Jieshan Qiu
Source: Carbon (article, 2025-10-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Soft-hard heterostructure functional carbon materials: Synthesis, structure regulation, and applications in energy storage Carbon fibers ; Energy storage ; Characterization (materials science) ; Heterojunction ; Bridge (graph theory) ; Biomass (ecology) ; Energy density ; Reinforced carbon–carbon Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Catalytic Processes in Materials Science