jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anoop Narayanan Vadakkepushpakath | Y. B. R. D. Rajesh | Jayachandran Venkatesan | Myung‐Geol Pang | Gangaraju Gedda
Source: Current Drug Targets (article, 2025-02-07)
Field: Materials Science — Materials Chemistry

Carbon Dots: Emerging Nanomaterials for Ovarian Cancer Diagnosis and Therapy Delayed diagnosis and limited treatment options make ovarian cancer difficult to treat. This paper examines the growing role of Carbon Dots (CDs) in ovarian cancer diagnosis and treatment. Photoluminescence and biocompatibility make CDs ideal for biomedical use. We emphasize their ability to improve fluorescence and molecular imaging in radiology and diagnostics. We also demonstrate the efficacy of carbon dots in targeted drug delivery systems in overcoming drug resistance and improving therapeutic outcomes. Photodynamic and photothermal therapies are used to show that CDs can treat hypoxic ovarian cancer tumours. We also discuss CD safety issues and constraints, emphasising the need for thorough assessments and fine-tuning. Future research focuses on personalised medicine and CD integration with other therapies. This text concludes by discussing CDs' clinical use and the challenges of production and regulatory approval. CDs can improve ovarian cancer diagnosis and treatment, improving patient outcomes and survival. Ovarian cancer ; Photothermal therapy ; Nanotechnology ; Drug delivery ; Medicine ; Cancer therapy ; Cancer ; Intensive care medicine ; Medical physics ; Materials science ; Internal medicine Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Nanocluster Synthesis and Applications
Authors: Dmytro Demirskyi | Minoru Takeda
Source: International Journal of Hydrogen Energy (article, 2025-07-23)
Field: Materials Science — Materials Chemistry

Iron hydroxide ceramic for ortho-to para-hydrogen conversion: Synthesis, phase evolution, and long-term storage Hydrogen storage ; Hydroxide ; Materials science ; Term (time) ; Ceramic ; Phase (matter) ; Chemical engineering ; Hydrogen ; Hydrogen production ; Chemistry ; Inorganic chemistry ; Metallurgy ; Organic chemistry ; Physics ; Engineering Hydrogen Storage and Materials ; Chemical Looping and Thermochemical Processes ; Catalytic Processes in Materials Science
Authors: Shuai-shuai ZHU | M. Zhao | Yingjie Yuan | Yong Wang
Source: Chinese Journal of Polymer Science (article, 2025-12-18)
Field: Materials Science — Biomaterials

The Magic of Organocatalytic Synergism in Switchable Polymerization: One-pot Synthesis of Block Copolymers with Programmable Sequences and Compositions Polymerization ; Copolymer ; Phthalic anhydride ; Propylene oxide ; Block (permutation group theory) ; Lactide ; Reactivity (psychology) biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Organometallic Complex Synthesis and Catalysis
Authors: Bastian Achenbach | Michael T. Wharmby | Alexandra Lieb | Felix Steinke | Christian Näther | Norbert Stock
Source: ChemRxiv (article, 2025-09-02)
Field: Materials Science — Materials Chemistry

New Isostructural Family of Mixed-Metal Na-M(III)-MOFs Based on Glycolic Acid A series of new isostructural metal–organic frameworks based on trivalent metal ions (Al, Fe, Ga), Na+ ions and glycolate ions as the linker molecules, denoted as M-CAU-64, with the framework composition [M(III)Na(H2O)2(C2H2O3)2] · x H2O were obtained using high-throughput methods. The crystal structures of the title compounds were determined from single crystal or powder X-ray diffraction data. Thermogravimetric analyses indicate a thermal stability up to 340 °C for Ga-CAU-64, while variable temperature powder X-ray diffraction (VT-PXRD) revealed various structural changes including phase transformations and a rearrangement of the inorganic building unit of CAU-64, associated with the loss of adsorbed water molecules upon thermal treatment. Water sorption measurements confirmed the porosity of the CAU-64 compounds and sorption capacities up to 360 mg/g were found. Furthermore, the synthesis of multivariate MOFs (Alx-Fe1-x-CAU-64) enabled the fine-tuning of both thermal stability and sorption characteristics. Isostructural ; Glycolic acid ; Metal ; Materials science ; Chemistry ; Crystallography ; Crystal structure ; Metallurgy ; Biology Thermal and Kinetic Analysis ; Metal-Organic Frameworks: Synthesis and Applications ; Solid-state spectroscopy and crystallography
Authors: Ting Jiang | Bo Jiang | Yingdi Zou | Xi-Rui Zhao | Ningning He | Feng Yang | Yang Li | Lijian Ma
Source: Advanced Functional Materials (article, 2025-11-10)
Field: Materials Science — Materials Chemistry

Reversal of Ion Selectivity Beyond Ligand Affinity in Covalent Organic Frameworks: A Pore‐Size Confinement Synergistic Chemical Trapping Strategy Abstract Most current strategies for targeted metal ion capture rely on a single adsorption mechanism, limiting their selectivity and precision. Synergistic regulation offers an effective solution to overcome this challenge. In this work, angstrom‐level control (16.0–20.0 Å) over the pore size of 2D covalent organic frameworks (COFs) is achieved through precise molecular‐level side‐chain engineering (R = H, OH, OMe). A novel “pore sieving‐chemical recognition” dual‐dimensional synergistic regulation strategy is proposed, revealing a reversed adsorption selectivity between Th 4+ and Pb 2+ ions. This reversal arises from the combined influence of chemical coordination and pore size exclusion, fundamentally overturning conventional ion capture trends governed solely by functional group affinity. Furthermore, the powder‐form COFs are fabricated into interwoven porous nanofiber membranes via an “electrospinning‐in situ growth” strategy. A hierarchical membrane separation system is then constructed, enabling high‐throughput and high‐precision sequential separation of Th 4+ /Pb 2+ /Ba 2+ ions under dynamic conditions. This study highlights the significant advantages of “chemical‐physical” dual‐dimensional synergistic effects in achieving precise metal ion separation and provides valuable insights for the rational design and fine‐tuning of next‐generation functional separation materials at the molecular level. Selectivity ; Covalent bond ; Membrane ; Rational design ; Covalent organic framework ; Adsorption ; Ion ; Ligand (biochemistry) ; Metal ions in aqueous solution Covalent Organic Framework Applications ; Radioactive element chemistry and processing ; Chemical Synthesis and Characterization
Authors: Zeyu Zhu (6054245) | Chengyi Xie (9674715) | Shaojie Lin (15242869) | Xiangnan Xu (9653813) | Shuxian Niu (11416754) | Lei Guo (36221) | Jiyang Dong (3661738)
Source: Figshare (article, 2025-09-01)
Field: Chemistry — Spectroscopy

Large LanguageModel-Empowered Compound CollisionCross-Section Prediction Collision cross section (CCS) is a crucial parameter in ion mobility-mass spectrometry, which plays a significant role in enhancing the precision of compound annotation. Computational prediction methods aim to infer the CCS value from molecular structure and have become a common strategy for efficiently building large-scale CCS compound databases. However, most of the current available methods deliver suboptimal predictive performance due to limited high-quality training data sets and inadequate model architectures for handling multimodal features. To address these issues, we present HyperCCS, a novel CCS prediction framework powered by chemical large language models (CLLMs). Through fine-tuning a CLLM that has been trained on billions of SMILES sequences, HyperCCS effectively captures complex structural and chemical information that the current models trained on a limited CCS data set might miss. A cross-modal feature fusion module is designed to dynamically integrate CLLM-derived features with other heterogeneous features, effectively resolving structural ambiguities commonly found in multimodal features. Benchmark evaluation on the METLIN-CCS and AllCCS2 data sets shows that HyperCCS achieves robust CCS prediction on molecules of various masses, adduct types, and ion modes, outperforming other methods. To showcase the adaptability of HyperCCS within a real-world system, results on in-house experimental data demonstrate its ability to accurately resolve isomers and extrapolate to high-mass analytes. In addition, SHAP analysis and ablation studies confirm the crucial role of CLLM-derived features and the cross-modal feature fusion mechanism in enhancing CCS prediction. HyperCCS is anticipated to offer a high-throughput and cross-instrument computational tool to aid experimental efforts in metabolomics and structural biology. Benchmark (surveying) ; Feature (linguistics) ; Set (abstract data type) ; Adaptability ; Collision ; Data set ; Training set ; Computational model ; Predictive modelling Mass Spectrometry Techniques and Applications ; Computational Drug Discovery Methods ; Metabolomics and Mass Spectrometry Studies
Authors: Abhijeet Sadashiv Gangan (3829411) | Ekin Dogus Cubuk (1847209) | Samuel S. Schoenholz (4501492) | Mathieu Bauchy (1480114) | N. M. Anoop Krishnan (4422484)
Source: Figshare (article, 2025-06-05)
Field: Materials Science — Materials Chemistry

Force-Field Optimizationby End-to-End DifferentiableAtomistic Simulation The accuracy of atomistic simulations depends on the precision of the force fields. Traditional numerical methods often struggle to optimize the empirical force-field parameters for reproducing the target properties. Recent approaches rely on training these force fields based on forces and energies from first-principle simulations. However, it is unclear whether these approaches will enable the capture of complex material responses such as vibrational or elastic properties. To this extent, we introduce a framework employing inner loop simulations and outer loop optimization that exploits automatic differentiation for both property prediction and force-field optimization by computing gradients of the simulation analytically. We demonstrate the approach by optimizing classical potentials such as Stillinger–Weber and EDIP for silicon and BKS for SiO<sub>2</sub> to reproduce properties like the elastic constants, vibrational density of states, and phonon dispersion. We also demonstrate how a machine-learned potential can be fine-tuned using automatic differentiation to reproduce any target property such as radial distribution functions. Interestingly, the resulting force field exhibits improved accuracy and generalizability to unseen temperatures compared to those fine-tuned on energies and forces. Finally, we demonstrate the extension of the approach to optimize the force fields toward multiple target properties. Altogether, differentiable simulations, through the analytical computation of their gradients, offer a powerful tool for both theoretical exploration and practical applications toward understanding physical systems and materials. Computation ; Force field (fiction) ; Differentiable function ; Property (philosophy) ; Field (mathematics) ; Exploit ; Physical system Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Model Reduction and Neural Networks
Authors: Sangho Koh | Furutate Sho | Yusuke Imai | Shunsuke Sato | Seiichi Taguchi
Source: Polymer Degradation and Stability (article, 2025-12-31)
Field: Materials Science — Biomaterials

Tough and biodegradable lactate (LA)-based polyester (LAHB) hyperproduced by reinforcing LA-polymerizing enzyme gene expression • Established a rational design strategy that relieved the polymerization bottleneck in LAHB biosynthesis using Cupriavidus necator • Demonstrated record-highest LAHB production (97 g/L DCW; 68 g/L polymer in 48 h). • Enhanced lactate incorporation while maintaining high molecular weight through fine-tuned LPE expression level. • Achieved the production of LAHB with balanced strength and elongation, exhibiting toughness comparable to polyethylene. Poly[( d -lactate)- co -( R )-3-hydroxybutyrate] (LAHB) is a microbial copolyester that exhibits excellent environmental biodegradability. LAHB also functions as a multifunctional modifier that markedly improves both the mechanical properties and biodegradability of non-biodegradable poly(L-lactide) (PLLA). The lactate (LA) fraction is a key determinant governing the material properties of LAHB as well as its d -LA-L-LA-mediated interactions with PLLA. Then, in this study, we attempted to reinforce the gene expression of lactate-polymerizing enzyme (LPE) in the recombinant strain of Cupriavidus necator that was plausibly to be a rate-limiting factor for LA-unit incorporation. Expectedly, with the improved LA fraction, high-cell-density cultivation of the engineered strain GSXd147 synergistically achieved 97 g L⁻¹ dry cell weight and 70 wt% LAHB within 48 h from glucose—the highest LAHB titer and productivity reported to date. It should be noted that the resulting LA-enriched LAHB retained a high-molecular weight (15 mol% LA, M w 30 × 10 4 ) and consequently exhibited a well-balanced combination of strength and elongation, yielding overall toughness comparable to the petroleum-based polyethylene. Cupriavidus necator ; Copolyester ; Polyhydroxyalkanoates ; Polyester ; Biodegradation ; Strain (injury) ; Polymer ; Toughness biodegradable polymer synthesis and properties ; Polysaccharides Composition and Applications ; Microbial Metabolic Engineering and Bioproduction
Authors: Hua Zhang | Yu Sun | Yang Qi | Xiaojian Liu | Lishuang Ma | Xuequan Zhang | Moris S. Eisen | Heng Liu
Source: Polymer Degradation and Stability (article, 2025-11-28)
Field: Materials Science — Polymers and Plastics

Facile and efficient chemical degradation of end-of-life tires into value-added liquid rubber Natural rubber ; Degradation (telecommunications) ; Sulfur ; Catalysis ; Process (computing) ; Polymer ; Chemical reaction Polymer Nanocomposites and Properties ; Polymer composites and self-healing ; Advanced Battery Materials and Technologies
Authors: Gonzalez Lopez, Edwin Javier | Santamarina, Sofia Carla | Khmelnitskiy, Anton Y. | Moore, Ana L | Heredia, Daniel Alejandro
Source: Conicet (article, 2025-06-01)
Field: Materials Science — Materials Chemistry

BOPYRENPY: A Modular Strategy toward Structurally Tunable Seven-Membered BF 2 -Chelated Chromophores A modular Knoevenagel condensation between 2-formylpyrroles and cyanomethylpyridine derivatives, followed by a chelation reaction, enables the synthesis of seven-membered BF2-chelated dyes, termed BOPYRENPY. This versatile strategy enhances structural diversity and functional applicability. In addition, our approach supports the late-stage incorporation of donor units via Suzuki coupling, allowing fine-tuning of fluorescence, Stokes shifts, and HOMO–LUMO energy levels. These findings establish BOPYRENPY as a versatile platform for next-generation chromophores based on 7-membered-ring dyes coordinated by BF2. Chromophore ; Knoevenagel condensation ; Modular design ; Modular construction ; Modularity (biology) ; Condensation Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Synthesis and Properties of Aromatic Compounds
Authors: Jing‐Chao Tao | Tianming Li | Lurun Xu | Chun‐Feng Liu
Source: Journal of Shanghai Jiaotong University (Science) (article, 2025-02-12)
Field: Materials Science — Ceramics and Composites

Effect of Nano-Zirconia as a Secondary Phase on the Microstructure and Mechanical Properties of Polymer-Infiltrated-Ceramic-Network (Sodium Aluminum Silicate) Composites Materials science ; Microstructure ; Ceramic ; Composite material ; Sodium silicate ; Cubic zirconia ; Phase (matter) ; Nano- ; Polymer ; Silicate ; Aluminium ; Chemical engineering Advanced ceramic materials synthesis ; Advanced materials and composites ; Bone Tissue Engineering Materials
Authors: Sha Li (145229) | Guoru Chen (22385823) | Guangyuan Luo (17289138) | Shaowei Zhang (1415611) | Hiroshi Shinokubo (1349838) | Xiaofang Li (212165)
Source: Figshare (article, 2025-10-07)
Field: Chemistry — Organic Chemistry

Constructionof Pyridine-Fused Azacorroles throughMulticomponent-Coupling Strategy A facile and efficient protocol for the synthesis of π-extended azacorroles with a variety of fused-pyridine rings is described. A three-component one-pot reaction of 3-amino-5,15-dimesityl-10-azacorrolatonickel(II), 4-chlorobenzaldehyde, and 1,3-diketones in the presence of acetic acid at 110 °C and the subsequent <i>p</i>-chloranil oxidation furnished pyridine-fused azacorrole derivatives in moderate yields. This simple method provides an efficient approach for π-extension of azacorroles for fine-tuning of their electronic and photophysical properties. Employment of 3,17-diaminoazacorroles furnished the corresponding bisfused products. Variety (cybernetics) ; Protocol (science) ; Simple (philosophy) ; Acetic acid Synthesis and Characterization of Pyrroles ; Synthesis and Reactivity of Heterocycles ; Porphyrin and Phthalocyanine Chemistry
Authors: Dequan Chi | Chao Wu | Haoyu Gu | Xinchao Sun | Ruoxi Zhao | Dongjie Zhang | Zhimin Xie | Zhongjun Cheng | Yuyan Liu
Source: Chemical Engineering Journal (article, 2025-10-04)
Field: Materials Science — Polymers and Plastics

Tailored cocrystal architectures enable highly reversible actuation in crystalline polymer networks Cocrystal ; Polymer ; Lattice (music) ; Photothermal therapy ; Minification ; Actuator ; Matching (statistics) ; Liquid crystalline Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials ; Advanced Materials and Mechanics
Authors: Dmitry A. Fedorishin | Sedigheh Mousanezhad | Shohreh Mashayekhan | Yelena G. Shapovalova | Irina A. Kurzina | Abdigali A. Bakibaev
Source: Chimica Techno Acta (article, 2025-12-11)
Field: Chemistry — Organic Chemistry

Biocompatibility of cucurbit[ <i>n</i> ]urils This review considers the biological properties of nitrogen-containing macrocyclic glycoluryl derivatives – cucurbit[n]urils (CB[n]). Currently, the use of biomaterials that come into contact with the internal environment of the body is widespread in medicine. Of particular interest is the possibility of giving biocompatible biomaterials new properties by impregnating them with various chemical compounds, fine-tuning these properties for each specific task. One example of such customization is the use of cucurbit[n]urils. Cucurbit[n]urils are a class of macrocyclic organic compounds that are hollow molecules in a “barrel” shape. Their structure is formed from glycoluryl (a urea derivative) and formaldehyde linked into a cyclic framework. The cavity of cucurbit[n]urils is hydrophobic and the entrances are hydrophilic, allowing them to “capture” and retain guest molecules. They are chemically stable, resistant to acids and high temperatures, and able to select guest molecules based on their size, shape and chemical nature. The presented review focuses on the properties of cucurbit[n]urils, their biological activity, in vitro and in vivo toxicity, their potential use in medicine as antidotes, for disease diagnosis, and targeted drug delivery. General information about cucurbit[n]urils as a basis for creating biomaterials for medical purposes and targeted drug delivery agents is considered. Generalized experimental data on the toxicity of cucurbit[n]urils both in vitro and in vivo are overviewed. Biocompatibility ; Biocompatible material ; Drug delivery ; In vivo ; Biological activity ; Drug ; In vitro Supramolecular Chemistry and Complexes ; Boron Compounds in Chemistry ; Crystallography and molecular interactions
Authors: Constantin
M. Nuber (22741542) | Anna V. Milton (22741545) | Benedikt Nissl (17081749) | Maria C. Isaza Alvarez (22741548) | Benjamin R. G. Bissinger (22741551) | Manjima B. Sathian (22741554) | Cedric D. Pignot (10520508) | Annsophie Haberhauer (22741557) | Dongqing Wu (1748377) | Céline Douat (1977175) | Sabine Schneider (53288) | Stephan M. Hacker (1788930) | Pavel Kielkowski (2202628) | David B. Konrad (3838267)
Source: Figshare (article, 2025-11-28)
Field: Chemistry — Organic Chemistry

A Highly ReactiveCysteine-Targeted AcrylophenoneChemical Probe That Enables Peptide/Protein Bioconjugation and ChemoproteomicsAnalysis To date, a variety of covalent cysteine-reactive chemical probes have been reported. The most common ones include maleimide for bioconjugation and iodoacetamide alkyne (IAA) for chemoproteomics analyses. Their applicability, however, is limited due to, e.g., the hydrolytic lability of maleimide adducts and the slow reaction kinetics as well as the inability to record the entirety of the cysteinome with IAA. This is compounded by the missing potential to fine-tune their reactivity tailored to advanced applications. To generate a high-reactivity, cysteine-selective chemical probe with broad utility, we have performed an in-depth investigation into the acrylophenone scaffold. The aryl group connected to the vinyl ketone chemotype can be readily substituted, which provides the potential to fine-tune the reactivity and install a bioorthogonal handle. We took advantage of this feature by modifying acrylophenone-alkyne (APA) with two ortho chlorine groups to generate <i>ortho</i>-dichloroacrylophenone-alkyne (CAPA), which increased the stability of the probe and the yield of its cysteine adducts. To showcase the reactivity, we performed reaction rate analyses with model reagents. The selectivity was demonstrated by specifically labeling cysteine residues within two peptides under physiological conditions. To investigate its utility toward bioconjugation reactions, we performed the stoichiometric labeling of two proteins. Remarkably, CAPA was successfully implemented as a high-reactivity cysteine-selective chemical probe into activity-based protein profiling (ABPP) experiments using both in-gel fluorescence (in-gel ABPP) and mass spectrometry analyses. The chemoproteomics workflow, named isoDTB-ABPP, allowed us to highlight that CAPA provides a complementary approach to IAA in expanding the coverage of the cysteinome. Bioconjugation ; Bioorthogonal chemistry ; Maleimide ; Cysteine ; Covalent bond ; Reactivity (psychology) ; Chemical modification ; Adduct ; Iodoacetamide ; Chemical biology Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Biotin and Related Studies