Uniform Structure Research Articles

Computational analysis of device-to-device variability in resistive switching through single-layer hexagonal boron nitride and graphene vertical heterostructure model

Abstract We quantify the device-to-device variations in resistive switching by considering a single-layer hexagonal boron nitride and graphene junction as a model. Then, we mimic the variations in the surface of a two-dimensional material in terms of defects and interface states by changing the distance between single-layer hexagonal boron nitride and graphene. We use density functional theory as a methodology to perform simulations at the atomic scale. The results show that the distance affects the current–voltage characterization results and that creating ultra uniform structures is important to reduce the device-to-device variability. These results are crucial to understand the reliability and accuracy of device-to-device variations in memory devices and mimic the neural dynamics beyond the synaptic cleft.

Diesel particulate matter permeation into normal human skin and intervention using a topical ceramide formulation.

Diesel particulate matter (DPM) emitted from diesel engines is a major source of air pollutants. DPM is composed of elemental carbon, which adsorbs organic compounds including toxic polycyclic aromatic hydrocarbons (PAH). The skin, as well as airways, are directly exposed to DPM, and association of atopic dermatitis, psoriasis flares, and premature skin aging with air pollutant levels has been documented. In skin, the permeation of DPM and DPM-adsorbed compounds is primarily blocked by the epidermal permeability barrier deployed in the stratum corneum. Depending upon the integrity of this barrier, certain amounts of DPM and DPM-adsorbed compounds can permeate into the skin. However, this permeation into human skin has not been completely elucidated. We assessed the permeation of PAHs (adsorbed to DPM) into skin using ex vivo normal (barrier-competent) organ-cultured human skin after application of DPM. Two major PAHs, 2-methylnaphthalene and triphenylene, and a carcinogenic polycyclic aromatic hydrocarbon (PAH), benzo(a)pyrene, all found in DPM, were measured in the epidermis and dermis using liquid chromatography electrospray ionization tandem mass spectrometry. In addition, we investigated whether a topical formulation can attenuate the permeation of DPM into skin. 2-methylnaphthalene, triphenylene and benzo(a)pyrene were recovered from the epidermis. Although these PAH were also detected in the dermis after DPM application, these PAH levels were significantly lower than those found in the epidermis. We also demonstrated that a topical formulation that has the ability to form more uniform membrane structures can significantly suppress the permeation of PAH adsorbed to DPMs into the skin. Toxic compounds adsorbed by DPM can permeate even barrier-competent skin. Hence, barrier-compromised skin, such as in atopic dermatitis, psoriasis and xerosis, is even more vulnerable to air pollutants. A properly formulated topical mixture that forms certain membrane structures on the skin surface can effectively prevent permeation of exogenous substances, including DPM, into skin.

Effects and mechanisms of ultrasound-assisted emulsification treatment on the curcumin delivery and digestive properties of myofibrillar protein-carboxymethyl cellulose complex emulsion gel

Different emulsion gel systems are widely applied to deliver functional ingredients. The effects and mechanisms of ultrasound-assisted emulsification (UAE) treatment and carboxymethyl cellulose (CMC) modifying the curcumin delivery properties and in vitro digestibility of the myofibrillar protein (MP)-soybean oil emulsion gels were investigated. The rheological properties, droplet size, protein and CMC distribution, ultrastructure, surface hydrophobicity, sulfhydryl groups, and zeta potential of emulsion gels were also measured. Results indicate that UAE treatment and CMC addition both improved curcumin encapsulation and protection efficiency in MP emulsion gel, especially for the UAE combined with CMC (UAE-CMC) treatment which encapsulation efficiency, protection efficiency, the release rate, and bioaccessibility of curcumin increased from 86.75 % to 97.67 %, 44.85 % to 68.85 %, 18.44 % to 41.78 %, and 28.68 % to 44.93 % respectively. The protein digestibility during the gastric stage was decreased after the CMC addition and UAE treatment, and the protein digestibility during the intestinal stage was reduced after the CMC addition. The fatty acid release rate was increased after CMC addition and UAE treatment. Apparent viscosity, storage modulus, and loss modulus were decreased after CMC addition while increased after UAE and UAE-CMC treatment especially the storage modulus increased from 0.26 Pa to 41 Pa after UAE-CMC treatment. The oil size was decreased, the protein and CMC concentration around the oil was increased, and a denser and uniform emulsion gel network structure was formed after UAE treatment. The surface hydrophobicity, free SH groups, and absolute zeta potential were increased after UAE treatment. The UAE-CMC treatment could strengthen the MP emulsion gel structure and decrease the oil size to increase the curcumin delivery properties, and hydrophobic and electrostatic interaction might be essential forces to maintain the emulsion gel.

Preparation and modification of PVDF membrane via VIPS method for membrane distillation

Membrane distillation (MD) is a promising technology for treating high-salinity mine water. However, MD membranes are known to have low membrane flux and are prone to fouling. In this study, we used the cost-effective and controllable vapor-induced phase separation (VIPS) technology to prepare polyvinylidene difluoride (PVDF) membranes, replacing the traditional immersion precipitation method and optimizing the membrane structure by including LiCl and acetone as porogen in the casting solution. The results showed that the membrane prepared using the VIPS method exhibited a highly open interconnected porous surface. Unlike traditional MD membranes with a dense epidermal layer and large finger-like pores, these optimized membranes had a symmetrical and uniform internal structure, leading to a high flux of 8.62 kg·(m2·h)−1 during direct contact membrane distillation testing. Different porogens produced varied results on the VIPS process and varying effects on membrane structure. The use of LiCl promoted the formation of PVDF β-phase, resulting in a decrease in the number of spherical nodules on the membrane surface, as well as improved density and smoothness. Consequently, this reduced fouling risk during membrane distillation while slightly decreasing membrane flux. On the other hand, acetone rapidly evaporated during the VIPS process, facilitating pre-gelatinization and α-phase formation of PVDF. This concurrent effect effectively restricted excessive nodule growth on the membrane surface, endowing the membrane with antifouling capabilities while preserving high flux.

AlN and Nb(C,N) Composite Precipitation Behaviors and Their Effects on Austenite Grain Growth in SCr420H High‐Temperature Carburized Gear Steel

The effects of nitrogen (N) and niobium (Nb) contents on the precipitation behaviors of AlN, Nb(C,N), and AlN‐Nb(C,N) precipitates and austenite grain growth during the pseudo‐carburizing process are investigated for the carburized steel SCr420H. The results indicate that an increase of N content from 0.011% to 0.019% leads to the emergence of fine and uniform austenite grain structure in the sample while being held at 930 °C for 6 h, which is attributed to a notable rise in the number density of AlN and a decrease in the coarsening rate of AlN. In the steel containing 0.023% Nb, the composite precipitates AlN‐Nb(C,N) play a primary role in the pinning effect on austenite grains growth. The isolated Nb(C,N) and AlN precipitates have minor pinning effects due to their very low volume fractions. Nb(C,N) cap forming on AlN substrate obeys the Shoji–Nishiyama orientation relationship. The favorable lattice matching between AlN and Nb(C,N) and accelerated coarsening rate of Nb(C,N) cap decrease hindrances to the nucleation, growth, and coarsening of Nb(C,N) on AlN substrate. Meanwhile, these simultaneous effects also suppress the same processes for the isolated Nb(C,N) in the matrix.

Ultrasmall Single-Chain Nanoparticles Derived from Amphiphilic Alternating Copolymers.

The collapse or folding of an individual polymer chain into a nanoscale particle gives rise to single-chain nanoparticles (SCNPs), which share a soft nature with biological protein particles. The precise control of their properties, including morphology, internal structure, size, and deformability, are a long-standing and challenging pursuit. Herein, a new strategy based on amphiphilic alternating copolymers for producing SCNPs with ultrasmall size and uniform structure is presented. SCNPs are obtained by folding the designed alternating copolymer in N,N-dimethylformamide (DMF) and fixing it through a photocatalyzed cycloaddition reaction of anthracene units. Molecular dynamics simulation confirms the solvophilic outer corona and solvophobic inner core structure of SCNPs. Furthermore, by adjusting the length of PEG units, precise control over the mean size of SCNPs is achieved within the range of 2.8 to 3.9nm. These findings highlight a new synthetic strategy that enables enhanced control over morphology and internal structure while achieving ultrasmall and uniform size for SCNPs.

Amphoteric Supramolecular Nanofiber Separator for High‐Performance Sodium‐Ion Batteries

The separator is an essential component of sodium‐ion batteries (SIBs) to determine their electrochemical performances. However, the separator with high mechanical strength, good electrolyte wettability and excellent electrochemical performance remains an open challenge. Herein, a new separator consisting of amphoteric nanofibers with abundant functional groups was fabricated through supramolecular assembly of natural polymers for SIB. The uniform nanoporous structure, remarkable mechanical properties and abundant functional groups (e.g. −COOH, −NH2 and −OH) endow the separator with lower dissolution activation energy and higher ion migration numbers. These metrics enable the separator to lower the barrier for desolvation of Na+, accelerate the migration of Na+, and generate more stable solid electrolyte interphase (SEI) and cathode electrolyte interphase (CEI). The battery assembled with the amphoteric nanofiber separator shows higher specific capacity and better stability than that assembled with glass fiber (GF) separator.

Manufacturing of TiO2, Al2O3 and Y2O3 Ceramic Nanotubes for Application as Electrodes for Printable Electrochemical Sensors

Manufacturing of TiO2, Al2O3 and Y2O3 Ceramic Nanotubes for Application as Electrodes for Printable Electrochemical Sensors

Development of 1 Month Sustained-Release Microspheres Containing Liraglutide for Type 2 Diabetes Treatment.

Liraglutide has been extensively applied in the treatment of type 2 diabetes mellitus (T2DM), but its 11-15 h half-life resulted in daily administration, which led to poor patient compliance. This study aimed to solve this problem by developing liraglutide-loaded microspheres with a 1 month sustained release prepared by the W1/O/W2 method combined with the premix membrane emulsification technique to improve therapeutic efficacy. Remarkably, we found that the amphiphilic properties of liraglutide successfully reduced the oil-water interfacial tension, resulting in a stable primary emulsion and decreasing the level of drug leakage into the external water phase. As a result, exceptional drug loading (>8%) and encapsulation efficiency (>85%) of microspheres were achieved. Furthermore, the uniformity in microsphere size facilitated an in-depth exploration of the structural characteristics of liraglutide-loaded microspheres. The results indicated that the dimensions of the internal cavities of the microspheres were significantly influenced by the size of the inner water droplets in the primary emulsion. A denser and more uniform cavity structure decreased the initial burst release, improving the release process of liraglutide from the microspheres. To evaluate the release behavior of liraglutide from microspheres, a set of in vitro release assays and in vivo pharmacodynamics were performed. The liraglutide-loaded microspheres effectively decreased fasting blood glucose (FBG) levels and hemoglobin A1c (HbA1c) levels while enhancing the pancreatic and hepatic functions in db/db mice. In conclusion, liraglutide sustained-release microspheres showed the potential for future clinical applications in the management of T2DM and provided an effective therapeutic approach to overcoming patient compliance issues.

Scutellarin-loaded pH/H2O2 dual-responsive polymer cyclodextrin mesoporous silicon framework nanocarriers for enhanced cancer therapy

Stimulus-responsive nanomaterials, particularly with targeting capabilities, have garnered significant attention in the cancer therapy. However, the biological safety of these innovative materials in vivo remains unknown, posing a hurdle to their clinical application. Here, a pH/H2O2 dual-responsive and targeting nano carrier system (NCS) was developed using core shell structure of Fe3O4 mesoporous silicon (MSN@Fe3O4) as main body, scutellarin (SCU) as antitumor drug and polymer cyclodextrin (PCD) as molecular switch (denoted as PCD@SCU@MSN@Fe3O4, abbreviated as NCS). The NCS, with an average particle size of 100 nm, displayed exceptional SCU loading capacity, a result of its uniform radial channel structure. The in vitro investigation under condition of pH and H2O2 indicated that NCS performed excellent pH/H2O2-triggered SCU release behavior. The NCS displayed a higher cytotoxicity against tumor cells (Huh7 and HCT116) due to its pH/H2O2 dual-triggered responsiveness, while the PCD@MSN@Fe3O4 demonstrated lower cytotoxicity for both Huh7 and HCT116 cells. In vivo therapeutic evaluation of NCS indicates significant inhibition of tumor growth in mouse subcutaneous tumor models, with no apparent side-effects detected. The NCS not only enhances the bioavailability of SCU, but also utilizes magnetic targeting technology to deliver SCU accurately to tumor sites. These findings underscore the substantial clinical application potential of NCS.

Hydrothermal study of synthesis mesoporous NaP zeolite using Sapindus rarak extract as natural surfactant

NaP zeolite with uniform spherical morphology and mesoporosity was synthesized using Sapindus rarak extract (SRE) as a natural surfactant. Mass Spectrometry (MS) identifies the composition of triterpene saponins in the extract responsible as mesopore directing agent. Characterization using X-ray Diffraction (XRD), Scanning Electron Microscopy- Energy Dispersive X-ray (SEM-EDX), and Fourier Transform Infrared Spectroscopy (FTIR) confirmed the formation of NaP zeolite framework with uniform microspherical structures. Synthesis at different hydrothermal times indicates the metakaolin was initially transformed to quartz, then proceeded to mesoporous NaP after 24 h of crystallization. NaP zeolite with microspherical structures, smooth morphology, mesoporosity and high crystallinity was obtained at 48 h, exhibiting high thermal stability at temperatures ˃ 600 °C.

Enhanced Surface Properties of TiO2-Based Coatings via Stevia-Assisted Spark Suppression: Insights from Density Functional Theory Calculations

This study investigates the enhancement of surface properties in TiO2-based coatings on the Ti-6Al-4V alloy through micro-arc oxidation (MAO), employing stevia sugar as a novel additive. By incorporating stevia sugar into acetate–glycerophosphate–tetraethoxysilane solutions used in MAO treatment, the porous morphology of TiO2-based oxide layers is regulated. The incorporation of stevia moderates plasma discharge intensity, facilitating the formation of a uniform silicon-rich structure characterized by reduced porosity and pore size. This effect is attributed to the interaction between stevia and tetraethyl orthosilicate (TEOS), which modifies the TEOS hydrolysis process, thereby enhancing structural uniformity and stability while concurrently reducing plasma discharge intensity. Additionally, theoretical calculations offer a valuable understanding of the reactivity and interactions of stevia, TEOS, and their complex during the MAO process, laying the groundwork for further research and optimization in this promising field.

Li4SiO4-Based Heat Carrier Derived from Different Silica Sources for Thermochemical Energy Storage

Thermochemical energy storage (TCES) is one of the key technologies facilitating the integration of renewable energy sources and mitigating the climate crisis. Recently, Li4SiO4 has been reported to be a promising heat carrier material for TCES applications, owing to its moderate operation temperature and stability. During the synthetic processes, the properties of the Si source used directly influence the performance of derived Li4SiO4 materials; however, the internal relations and effects are not yet clear. Hence, in this work, six kinds of SiO2 sources with different phases, morphology, particle size, and surface area were selected to synthesize a Li4SiO4-based TCES heat carrier. The physicochemical properties of the SiO2 and the corresponding derived Li4SiO4 were characterized, and the comprehensive performance (e.g., heat storage/releasing capacity, rate, and cyclic stability) of the Li4SiO4 samples was systematically tested. It was found that the silica microspheres (SPs), which possess an amorphous phase, uniform micro-scale structure, and small particle size, could generate Li4SiO4 TCES materials with a highest initial capacity of 777.7 kJ/kg at 720 °C/900 °C under pure CO2. As a result, the SP-L showed an excellent cumulative heat storage amount of 5.84 MJ/kg within 10 heat-releasing/storage cycles, which was nearly 1.5 times greater than the value of Li4SiO4 derived from commonly used silicon dioxide. Furthermore, the effects of the utilized Si source on the performance of as-prepared Li4SiO4 and corresponding mechanisms were discussed, which offers guidance for the future selection of Si sources to produce high-performance Li4SiO4-based TCES heat carriers.

Surface-Area Enhanced Raman Spectroscopy of DNA in Porous Silica: A Quantitative and Reproducible Alternative to Plasmonic-Based SERS.

Despite the success of surface-enhanced Raman spectroscopy (SERS) for detecting DNA immobilized on plasmonic metal surfaces, its quantitative response is limited by the rapid falloff of enhancement with distance from the metal surface and variations in sensitivity that depend on orientation and proximity to plasmonic "hot spots". In this work, we assess an alternative approach for enhancing detection by immobilizing DNA on the interior surfaces of porous silica particles. These substrates provide over a 1000-fold greater surface area for detection compared to a planar support. The porous silica substrate is a purely dielectric material with randomly oriented internal surfaces, where scattering is independent of proximity and orientation of oligonucleotides relative to the silica surface. We characterize the quantitative response of Raman scattering from DNA in porous silica particles with sequences used in previous SERS investigations of DNA for comparison. The results show that Raman scattering of DNA in porous silica is independent of distance of nucleotides from the silica surface, allowing detection of longer DNA strands with constant sensitivity. The surface area enhancement within particles is reproducible (<4% particle-to-particle variation) owing to the uniform internal pore structure and surface chemistry of the silica support. DNA immobilization with a bis-thiosuccinimide linker provides a Raman-active internal standard for quantitative interpretation of Raman scattering results. Despite the high (30 mM) concentrations of immobilized DNA within porous silica particles, they can be used to measure nanomolar binding affinities of target molecules to DNA by equilibrating a very small number of particles with a sufficiently large volume of low-concentration solution of target molecules.

Compressive properties and energy absorption of selective laser melting formed Ti-6Al-4V porous radial gradient scaffold

Uniform porous structures are widely considered as the biological implant materials, but they are difficult to meet the needs of complex bone transplantation. The radial gradient porous structure can match the mechanical properties of different levels of natural femur by adjusting the internal and external porosity. Based on Gyroid unit cells, a parameterized model was employed to create a biomimetic bone structure. Uniform porous structure with an average porosity of 50% and radial gradient porous structure were prepared by selective laser melting (SLM).The mechanical properties, deformation behavior and energy absorption properties of uniform and radially graded porous structures were studied by compression test and finite element method (FE).The results show that the compression test curves of all porous structure exhibit elastic stage, platform stage and densification stage. In the platform stage, uniform porous structures are prone to early shear failure and poor energy absorption performance, whereas radially gradient porous structures exhibit higher elastic modulus and yield strength. When the strain is 0.3, uniform porous structures and porous structures with an inner porosity of 80% mainly exhibit 45° flexural-shear failures, while radially gradient porous structures with inner porosity of 62.5% and 70% experience V-shaped shear failures. Porous structures with an inner porosity of 70% have good energy absorption (107.99 MJ/m3), maximum energy absorption efficiency (46.94%), elastic modulus (5.2 GPa), and yield strength (296.02 MPa), matching the demands of cortical bone.

Research on the strengthening mechanism of Nb–Ti microalloyed ultra low carbon IF steel

Interstitial free (IF) steels are characterized by their interstitial free ferritic matrix due to addition of micro-alloying elements that draw carbon and nitrogen out of matrix to form carbonitrides. The IF steels typically have excellent deep drawing ability, certain mechanical strength, and high plastic deformation performance. In this paper, the microstructure evolution and carbides precipitation behavior during the hot rolling, cold rolling and annealing processes have been studied using both experimental and thermodynamic and kinetic modeling approaches. The strengthening mechanism of Nb–Ti microalloyed IF steel has been investigated. The results of the thermodynamic simulation indicates that the addition of Nb into Ti bearing IF steel promotes recrystallization at 900 °C, leading to fine recrystallized grains. Due to the recrystallization of austenite during the final rolling process, Nb–Ti microalloyed hot rolled plates exhibit finer grain size, fewer substructures, and lower dislocation density compared to the hot rolled plates containing only Ti. Building upon the initial fine and uniform structure, Nb–Ti microalloyed steel maintains a refined structure after undergoing cold rolling and annealing. The study of the carbides precipitation behavior suggests that TiN precipitates at high temperature above 1100 °C, while a substantial amount of (Nb,Ti)C and TiC precipitate at about 900 °C in Nb–Ti and Ti bearing steels, respectively. There is no significantly difference between the amount of carbides in steels hot deformed at 900 °C and in the hot rolled plates, indicating that the carbides mainly precipitate during the hot rolling process. There are negligible carbides precipitated during the coiling process at 600 °C. In Nb–Ti containing steel, Nb and Ti in solid solution are significantly reduced due to the large amount precipitation of (Nb,Ti)C during the final rolling process. The reduction of solid solution Nb effectively promotes the recrystallization of austenite. Therefore, the grains of hot-rolled, cold-rolled, and annealed strips are refined. In addition, there are more small size carbides in Nb–Ti bearing steel than that in Ti bearing steel. Therefore, the higher strength of Nb–Ti steel is mainly from the strengthening effect of grain refinement and carbides precipitation.

Effects of sturgeon oil and its Pickering emulsion on the quality of sturgeon surimi gel

This study aimed to extract sturgeon oil (SO) from the sturgeon head and apply it to sturgeon meat to produce surimi gel. The effects of SO and its Pickering emulsion on the qualities of surimi gel were investigated. The results demonstrated that Pickering emulsions improved the quality deterioration of the gel caused by the direct addition of SO, especially the soy isolate protein (SPI) emulsion and the pea isolate protein (PPI) emulsion. Pickering emulsions contributed to a more uniform and compact network structure of the gel, improved the texture properties, enhanced the freeze-thaw stability, and reduced lipid oxidation. Additionally, compared to the addition of exogenous lipids such as peanut oil and linseed oil, SO and its Pickering emulsion better maintained the characteristic flavor of sturgeon surimi gel. This study provides valuable data and feasible ideas for expanding the utilization of sturgeon by-products and developing new types of surimi gel products.

Characterisation of sealed radioactive source for nuclear forensic purposes

Characterisation of sealed radioactive source for nuclear forensic purposes

Decitabine-based nanoparticles for enhanced immunotherapy of hepatocellular carcinoma via DNA hypermethylation reversal

DNA methyltransferase (DNMT) inhibitor represents the first clinical breakthrough via targeting aberrant cancer epigenomes. Demethylation drugs such as decitabine can restore tumor suppressor gene (TSG) expression and function to achieve anti-tumor effect. Despite DNMT inhibitors have shown significant efficacy for treating leukemia, their application in solid tumor such as HCC is limited due to short in vivo half-lives. In this study, the DNMT1 inhibitor decitabine was first loaded into the Polylactic-co-glycolic acid (PLGA) spherical nanoparticles (Dec@PLGA). The vesicle of PD-L1 antibody and macrophage membrane (aMM) was further coated onto the surface of Dec@PLGA to finally synthesize Dec@PLGA@aMM. Dec@PLGA@aMM was in uniformed spherical structure with hydrodynamic particle size of 95.7 ± 9.1 nm and surface zeta potential of −15.1 ± 3.3 mV. Dec@PLGA@aMM significantly increased the expression of both p14 and p16 in a concentration-dependent manner. Dec@PLGA@aMM could enhance the tumor suppression through restoration of TSGs, which were epigenetically silenced by DNA hypermethylation. The Dec@PLGA@aMM group showed significantly (P < 0.05) less tumor volume than PBS group, PLGA@MM group, aPD-L1 group, PLGA@aMM group, decitabine group, Dec + aPD-L1 group, and Dec@PLGA@MM group. The decitabine could enhance aPD-L1-mediated immunotherapy of HCC via epigenetic alteration. This novel targeted PLGA NPs are aimed to treat HCC by decreasing DNA methylation and blocking PD-L1, thus providing new ideas for effective treatments via epigenetic alteration for HCC patients clinically.

Machine learning to identify structural motifs in asphaltenes

Asphaltenes are organic compounds that aggregate in crude oil with two dominant molecular architectures: archipelago and continental. Continental architectures possess a single uniform island structure composed of aromatic rings in contrast to archipelago architectures with aromatic cores interconnected through aliphatic chains. The structural composition of asphaltenes varies globally due to geographical differences, posing challenges in their classification due to a lack of uniformity. This study is the first known exploration of using image-based supervised machine learning, particularly ResNet-50, for the binary classification of asphaltenes into continental and archipelago motifs. 255 continental and archipelago models underwent structural augmentations to create a sample size of 1,530 asphaltene structures that is robust enough for accurate results in both the training and testing portions of the machine learning. These augmentations included the repeated addition of carbons until a complete pentane chain was added to a specified carbon on each asphaltene structure. Using Mathematica, supervised ResNet-50 image-based classification was used on both original and augmented structure datasets to classify as either archipelago or continental. The classification was also implemented using topological similarity searching for association between atoms and the distance between them for further molecule identification. This study demonstrates the surprising effectiveness of image-based classification compared to traditional topological feature-based methods. Our results reveal that deep learning techniques, especially image-based approaches, provide novel and insightful ways to differentiate complex molecular structures like asphaltenes, challenging the traditional reliance on topological features alone. This research opens new avenues in chemical analysis and molecular characterization, highlighting the potential of machine learning in complex molecular systems.