jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Michiro Negishi | Hyunsoo Park | Kinga O. Mastej | Aron Walsh
Source: ArXiv.org (preprint, 2025-10-14)
Field: Materials Science — Materials Chemistry

Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals To address pressing scientific challenges such as climate change, increasingly sophisticated generative models are being developed to efficiently sample the large chemical space of potential functional materials. The proliferation of these models has necessitated the establishment of rigorous evaluation metrics. While uniqueness (U), novelty (N), and stability (S) of samples serve as standard metrics, their current formulations show several limitations. U and N rely on binary comparisons of crystals, rendering them dependent on heuristic thresholds, incapable of quantifying the degree of similarity, sensitive to atomic coordinate perturbations, and not invariant to sample permutation. Similarly, the binary assessment of S risks a premature exclusion of marginally unstable yet potentially novel candidates. These limitations are addressed by making the aforementioned metrics continuous. Furthermore, we integrate them into a unified metric ``continuous SUN" (cSUN), which offers a smoother score distribution and greater tunability than the conventional binary SUN metric. Experimental results demonstrate that our continuous metrics provide granular insights into sample distributions and facilitate the identification of the most promising candidates. Finally, the use of cSUN as a reward signal in reinforcement learning is explored, showing that its adjustable weighting scheme effectively mitigates reward hacking and avoids local minima. Uniqueness ; Novelty detection ; Generative model ; Lipschitz continuity ; Similarity (geometry) ; Metric (unit) ; Invariant (physics) ; Generative grammar Crystallization and Solubility Studies ; Solidification and crystal growth phenomena ; Advanced Mathematical Modeling in Engineering
Authors: Xiaonan Gao | Keyi Wang | Shiyuan Liu | Hanlin Zhang | Gongjun Zhang | Wen‐Juan Wang | Yue Tang | Fanpeng Kong | Bo Tang
Source: Advanced Functional Materials (article, 2025-12-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Redefining Gold‐Ligand Chemistry for Biosensing: Au─C≡C Probe Enable High‐Sensitivity and Low‐False‐Positive Furin Imaging ABSTRACT Thiolated and selenolated gold nanoparticles have been widely applied in biosensing, drug delivery, and disease diagnosis and treatment. However, under complex physiological conditions, recognition units anchored to the surface of gold nanoparticles via Au─S bonds are easily displaced by high intracellular concentrations of biothiols, leading to false‐positive signals. Au─Se bonds, on the other hand, suffer from low loading capacity and poor stability, which also hinders their performance in detection. Therefore, fundamentally resolving the instability of Au─S and Au─Se bonds and avoiding biothiol‐induced interference is of great significance for the application of gold‐based nanomaterials in biomedical fields. To address this, we designed a novel alkynyl‐modified Au─C≡C nanoplatform (Au─C≡C NPF), leveraging the superior stability of alkynyl bonds, to replace traditional Au─S NPF and Au─Se NPF. Compared with conventional systems, the Au─C≡C NPF effectively prevents signal distortion caused by intracellular biothiols, demonstrating enhanced specificity and lower detection limits in biosensing applications. It also shows excellent stability across a wide range of temperatures and pH levels, which has been further validated through theoretical calculations. This platform is easy to construct and highly feasible, offering a transformative strategy for the design of gold nanoparticle‐based probes and their application in chemical sensing and clinical diagnostics. Biosensor ; Colloidal gold ; Nanomaterials ; Intracellular ; Nanoparticle ; Cleave ; Surface modification Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Molecular Junctions and Nanostructures
Authors: Vishwas Acharya | Juanjuan Lu | Jiawei Song | Ping Lu | Alessandro R. Mazza | Jianan Shen | Zihao He | Juncheng Liu | Hongyi Dou | Yizhi Zhang | Zhongxia Shang | Aiping Chen | Haiyan Wang | Di Zhang
Source: Small Science (article, 2025-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multialloy Au‐Co‐Pd Nanopillars‐in‐Oxide Hybrid Metamaterials with Tunable Optical and Magnetic Properties Vertically aligned nanocomposite (VAN) thin films have attracted extensive research interests in recent years owing to their unique structure anisotropy and broad integration compatibility with versatile material systems, which open enormous possibilities in the applications of electronic and photonic devices. In this article, to further expand the materials selection in oxide-metal alloys VAN structure, self-assembled BaTiO<sub>3</sub> (BTO): (Au<i>-</i>Co-Pd) and BTO: (Au-Pd) nanocomposite films are integrated using a simplified oxide-metal strips deposition method via pulsed laser deposition (PLD). Microstructural characterization results confirm the epitaxial film quality and vertically grown Au<i>-</i>Co-Pd and Au-Pd alloyed nanopillars in both nanocomposite films, where the elemental segregation of Au, Co, and Pd is primarily due to the differences in their surface energies. Both experimental and simulated optical data show the highly tailorable optical properties of the hybrid films such as localized surface plasmon resonance and hyperbolic dispersion wavelength shifts in the visible to near-infrared wavelength region. The successful integration of multiple metal elements via the one-step oxide-metal strips method in PLD demonstrates the wide feasibility of integrating diverse materials systems into VAN structure toward multifunctional property coupling for electronic, photonic, and energy devices applications. Nanocomposite ; Nanopillar ; Pulsed laser deposition ; Photonics ; Thin film ; Sapphire ; Metamaterial ; Characterization (materials science) ; Wavelength ; Epitaxy Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications ; Nanomaterials and Printing Technologies
Authors: Sheng Pan | Jiayu Zeng | Changwen Li | Qian Dong | Jiaxiang Xiao | Zhuo Chen
Source: Journal of Analysis and Testing (article, 2025-12-15)
Field: Materials Science — Materials Chemistry

Recent Progress in Rationally Engineered Core-Shell Structures of Upconversion Nanoparticles for Luminescence-Enhanced and Versatile Imaging Abstract Near-infrared (NIR)-excited lanthanide-doped upconversion nanoparticles (UCNPs) with core-shell structures present an intriguing system because of their exceptional luminescent properties and wide range of imaging applications. In this review, we establish a nanostructure-engineering framework that systematically correlates luminescence modulation with imaging uses for NIR-excited lanthanide-doped UCNPs by linking surface defect passivation, energy migration optimization, and interface engineering optimization to specific optical outcomes, such as enhanced quantum yield, tunable multicolor emission, and photostability. These luminescence modulation strategies enable core-shell nanostructures to overcome the limitations of single-component materials. They support trace substance detection, high-security optical information encryption, biomedical detection and imaging-guided therapy, as well as the development of durable wearable devices. Additionally, we summarize their emerging imaging technologies, such as full-color displays and super-resolution imaging. Finally, we identify key challenges in this field, such as synthesis complexity, biocompatibility, and stability in complex environments, and propose potential solutions. We expect that NIR-excited UCNPs with core-shell structures will drive innovation in versatile imaging technologies. Photon upconversion ; Quantum dot ; Luminescence ; Optical imaging ; Nanoparticle ; Nanostructure Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics
Authors: Abdalla Hanafi | Mimi Suliza Muhamad | Norshuhaila Mohamed Sunar | H. Ismail | Mohd Sohaimi Abdullah | Mohd Farhan Mohd Mukelas | Meriem Sediri
Source: Journal of Advanced Research in Fluid Mechanics and Thermal Sciences (article, 2025-05-10)
Field: Materials Science — Materials Chemistry

The Development of MXene-APTES Photothermal Fabric for Groundwater Treatment In this study, MXene-APTES photothermal fabric was developed for distillation process via sunlight for groundwater treatment. The preparation of the MXene-APTES photothermal fabric involved coating a polyester fabric with a PDA solution as the first layer, followed by a coating with MXene-APTES solution as the second layer. The MXene-APTES photothermal fabric was characterised using Scanning Electron Microscope (SEM), Energy dispersive X-Ray (EDX), X-ray Diffraction (XRD), and Fourier-Transform Infrared spectroscopy (FTIR) analyses. SEM analysis shows the morphology of wrinkle fibrous structure with MXene-APTES particles coated on the fabric surface while EDX detected elemental of 61.29% carbon, 20.82% oxygen, 15.25% titanium, 2.04% silicone and 0.6% chlorine. The FTIR analysis display the functional groups of hydroxy, polysiloxanes, and dialkyl phosphonate in the MXene-APTES photothermal fabric. The subtle shifts in peak positions and changes in peak intensities of XRD pattern revealed the successful incorporation of APTES-MXene on the fabric surface. The distillation experiment under sunlight was conducted using MXene-APTES photothermal fabric in a laboratory-scale distillation panel system. Results show slightly acidic pH obtained (6.65 to 6.76) with increased dissolved oxygen concentration (8.83 to 9.44 mg/L). The MXene-APTES photothermal fabric had excellent performances in removing 96.24% turbidity, 99.39% total suspended solids, and 91.09% total dissolved solids from the groundwater sample. Moderate removal of 56% was attained for chemical oxygen demand. Ammonia nitrogen concentration of 0.66 mg/L was slightly higher than the initial while total hardness concentration of 4.42 mg/L was slightly lower than the initial. The activated MXene-APTES photothermal fabric distillation process via sunlight display high potential for groundwater treatment in removing turbidity, total suspended solids, and total dissolved solids. Photothermal therapy ; Groundwater ; Materials science ; Chemical engineering ; Nanotechnology ; Geology ; Geotechnical engineering ; Engineering MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: C.C. Chi | Hao Ding | Xiang‐Feng Zhou | Dong Xiao
Source: ArXiv.org (preprint, 2025-02-05)
Field: Materials Science — Materials Chemistry

Nudged elastic band calculations of stacking and dislocation pathways in diamond Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions, neglecting its transverse freedom on the main slip plane. However, in an actual stacking procedure, stacking faults can follow curve line along the slip plane rather than constrained to straight lines. In this study, using ab initio calculations, we mapped the γ-surface, defined as the landscape of generalized stacking fault energies, along the weakest direction of the {111} orientation in diamond. We then applied the Nudged Elastic Band (NEB) method to determine the minimum energy paths, finding significantly reduced stacking energy barriers compared to previous reports (for the glide-set, our energy barrier is only one-third of that for the traditional direct path). Our calculations reveal that the glide-set can round its high-energy peak, with a lower energy barrier within the entire stacking plane than the shuffle-set. By employing the NEB method, we have constructed the minimum energy path (MEP) for both the stacking and dislocation procedures. Our results provide new insights into the plasticity and stacking faults of diamond, advancing the understanding of superhard carbon material transition, especially the diamond under shear stress. Diamond ; Stacking ; Dislocation ; Condensed matter physics ; Materials science ; Crystallography ; Physics ; Chemistry ; Composite material ; Nuclear magnetic resonance Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Boron and Carbon Nanomaterials Research
Authors: Nikhilesh Maity | Sergey Lisenkov | Arlies Valdespino | Milan Haddad | Lewys Jones | Amit Kumar | Nazanin Bassiri‐Gharb | I. Ponomareva
Source: ArXiv.org (preprint, 2025-11-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions Ferroelectrics and antiferroelectrics are the electric counterparts of ferromagnets and antiferromagnets. These materials undergo temperature- and electric-field-induced phase transitions that give rise to their characteristic hysteresis loops. Modeling such hysteresis loops and associated phase transitions enables both a deeper fundamental understanding and reliable property predictions for this important class of materials. To date, modeling has largely relied on classical approaches, often remaining qualitative and/or empirical. Traditional interpretation of these transitions rests on two assumptions: (i) they are activated Arrhenius-type processes and (ii) they occur well within the classical regime. Here, we demonstrate that a model can instead be built on two ''orthogonal`` assumptions: (i) the phase transitions are relaxational processes and (ii) they require a quantum mechanical treatment. Applying this model to both antiferroelectrics and ferroelectrics overcomes the limitations of traditional models and enables efficient first-principles simulations of phase transitions. Furthermore, the success of our unconventional approach highlights the significance of quantum mechanics in transitions long regarded as purely classical. We anticipate that this framework will be applicable to a broad range of phase transitions, including magnetic, elastic, multiferroic, and electronic, along with modeling of quantum tunneling, rates of chemical reactions, and others. Phase transition ; Antiferroelectricity ; Hysteresis ; Quantum ; Quantum phase transition ; Ferroelectricity ; Phase (matter) Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Ferroelectric and Negative Capacitance Devices
Authors: Alon Hever | Ohad Levy | Stefano Curtarolo | Amir Natan
Source: ArXiv.org (preprint, 2025-12-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Composition/structure directed search for new chalcogenide compounds This work presents a simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide and sulfide families of binary compounds. It predicts ten new compounds that are not currently included in the inorganic crystal structure database (ICSD). The compounds primarily originated from a small search domain that includes near neighbors. Comparison with extended searches that include structures from binary systems of more remote atoms in the periodic table demonstrate the relative efficiency of near neighbor screening. This points at the possibility of using similar directed searches as a heuristic rule for efficiently finding new stable compounds in additional compound families. Binary number ; Chalcogenide ; Table (database) ; Selenide ; Heuristic ; Crystal structure ; Domain (mathematical analysis) ; Simple (philosophy) ; Scheme (mathematics) Crystal Structures and Properties ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: Chang Dong Han | John C. Mauro
Source: Journal of the American Ceramic Society (article, 2025-12-21)
Field: Materials Science — Ceramics and Composites

Computational investigation of structural fluctuations in barium silicate glass Abstract Structural fluctuations exist within glass‐forming systems because of their non‐crystalline structure and interactions between network formers and modifiers. A comprehensive understanding of structural fluctuations could be used to predict nucleation and crystallization in glass‐forming systems. In this work, we investigate structural fluctuations from a computational perspective to provide atomic‐scale insights into their fundamental mechanisms. A series of binary barium silicate glasses across a range of compositions were chosen for this study. Molecular dynamic simulations were used to analyze the fluctuations for bonding interactions, bond‐angle distributions, and Q n distributions. Topological constraint theory is applied for predicting the rigidity of glass network form analyzing the bonds constraints and angular constraints within the glass matrix. Our approach combines molecular dynamic simulations with topological constraint theory to reveal the local rigidity and structural fluctuations within glass‐forming systems at different temperatures. Nucleation ; Binary number ; Rigidity (electromagnetism) ; Constraint (computer-aided design) ; Barium ; Silicate ; Crystallization ; Silicate glass Glass properties and applications ; Material Dynamics and Properties ; Material Science and Thermodynamics
Authors: Sándor Kunsági‐Máté | László Kiss | Péter Szabó
Source: Preprints.org (preprint, 2025-06-02)
Field: Materials Science — Polymers and Plastics

Electrochemical Polymerization of Guaiacol in Organic Solvents and Analytical Performance of the Poly(guaiacol) Modified Electrode Towards Phenol Antioxidants The electrochemical polymerization of guaiacol was studied in different organic solvents and significant electrode blocking was observed in dichloromethane and microscopic studies verified the formation of coherent deposit on platinum electrode. In acetonitrile the insulating deposit formation proceeded above 20 mM monomer concentration. The differences between acetic acid and ethyl acetate allowed us to make estimations for composition of their binary solvent mixtures utilizing the shape of curves related to guaiacol electropolymerization but only in a narrow range. Guaiacol was not therefore reliable in solvent composition estimations. Poly(guaiacol) modified platinum macroelectrode was assessed in analyses in solutions prepared with organic solvents due to its apolar nature. The analytical performance of the modified electrode was tested in case of butylhydroxyanisole and butylhydroxytoluene. Linear sweep voltammetry was applied under stirred conditions and diminished noise of stirring was experienced compared with the bare electrode but with lower sensitivity. Guaiacol ; Phenol ; Electrochemistry ; Polymerization ; Chemistry ; Electrode ; Organic chemistry ; Polymer ; Catalysis Conducting polymers and applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Zexin Jiang | Jintao Wang | Yilin Fang | Tao Wang | Rui Zhou | Wenli Yu | Rusong Li | Ning Gao
Source: Scientific Reports (article, 2025-05-19)
Field: Materials Science — Materials Chemistry

PuTMO3 systems crystal structures prediction and stability analysis based on first principles Based on particle swarm optimization algorithm and first-principle calculations, the most stable structures of 10 different PuTMO<sub>3</sub> systems are predicted according to their thermodynamical, mechanical and dynamical properties. The results indicate firstly all selected 50 structures are thermodynamically stable based on formation enthalpy results. 29 of the 50 structures are then predicted to be mechanically stable according to mechanical stability criterion for different structures. And then 10 of 29 structures are selected to be dynamically stable based on calculations of phonon frequency, that is, PuTiO<sub>3</sub>(Cc, Pca2_1), PuZnO<sub>3</sub>(Pca2_1, P2_1/m), PuGaO<sub>3</sub>(C2/m), PuMnO<sub>3</sub>(Pna2_1), PuNiO<sub>3</sub>(P4_1), PuFeO<sub>3</sub>(C222_1), PuVO<sub>3</sub>(P2_13), and PuCrO<sub>3</sub>(P2_13). Finally, the electronic properties of these 10 structures were calculated. All these results provide useful information to manufacture Pu-based MOX fuels by controlling impurities through formation of PuTMO<sub>3</sub> compounds and the recycling of materials in recovery process. Computer science ; Stability (learning theory) ; Crystal structure prediction ; Data mining ; Crystal structure ; Machine learning ; Crystallography ; Chemistry Machine Learning in Materials Science ; Thermal and Kinetic Analysis ; Inorganic Chemistry and Materials
Authors: Beril Ulugun | Sreenivas Raguraman | Nana Barimah Osei-Owusu | Sneha Raj | Clarence Ramirez | Adam J. Griebel | Timothy P. Weihs
Source: Research Square (preprint, 2025-01-17)
Field: Materials Science — Biomaterials

In-vitro Corrosion-Induced Strength-Ductility Degradation in WE43 and ZX10 Magnesium Alloy Fine Wires for Biomedical Applications Ductility (Earth science) ; Materials science ; Corrosion ; Degradation (telecommunications) ; Alloy ; Magnesium ; Metallurgy ; Magnesium alloy ; Engineering ; Creep ; Electrical engineering Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Titanium Alloys Microstructure and Properties
Authors: Awitdrus Awitdrus | Agustino Agustino | Dian Selasih | Rakhmawati Farma | Zulkarnain Zulkarnain | Agus Sutikno
Source: Journal of Chemical Technology & Biotechnology (article, 2025-05-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pineapple stem‐derived porous carbon for symmetrical supercapacitor: evaluation of the effect of activating agent on physicochemical and capacitive characteristics Abstract Background Owing to the increasing demand for effective energy storage solutions to promote the transformation towards renewable energy sources, research on the development of electrode materials for supercapacitor devices has significantly increased. In this study, we promote a facile, eco‐friendly and sustainable strategy for fabricating electrode materials from pineapple stem waste for supercapacitors via one‐step chemical activation at high temperature. The pineapple stems were activated using KOH, NaOH and ZnCl 2 at molarity level of 0.5 mol L −1 , then heated at 800 °C for 3 h under N 2 protection to produce pineapple stem‐based activated carbon (PSC). Results PSC‐K (activated with KOH) exhibits the highest S BET value of 945 m 2 g −1 and V tot of 0.475 cm 3 g −1 . To evaluate the electrochemical activity of the supercapacitors, devices were designed with different constructions, i.e. symmetric and asymmetric. The PSC‐K‐based symmetric supercapacitor device exhibits a high specific capacitance of 255 F g −1 at 1 A g −1 . Further, PSC‐K also delivered an optimum E d of 35.45 Wh kg −1 at a P d of 1.06 kW kg −1 , and E d of 22.63 Wh kg −1 at a P d of 20.37 kW kg −1 . Conclusion This work provides ubiquitous biomass‐derived active carbon that can be widely used as electrode material in supercapacitors for future prospects. © 2025 Society of Chemical Industry (SCI). Supercapacitor ; Activated carbon ; Capacitance ; Electrochemistry ; Electrode ; Capacitive sensing ; Materials science ; Energy storage ; Renewable energy ; Biomass (ecology) ; Chemical engineering ; Specific energy ; Carbon fibers ; Nanotechnology ; Chemistry ; Electrical engineering ; Composite material ; Organic chemistry ; Physics ; Engineering ; Composite number Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors ; Advancements in Battery Materials