jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kuldeepsinh J. Rathod | Vipul Patel | Ranjitsinh C. Dabhi | Vidhi A. Trivedi | Ashish Patel | Palak R. Patel | Parth Thakor | Anjali B. Thakkar | Hemant R. Prajapati
Source: ChemistrySelect (article, 2025-12-01)
Field: Chemistry — Organic Chemistry

Click Chemistry Promoted Synthesis of Isatin‐Triazole Hybrids: In Silico Molecular Docking and Cytotoxic Evaluation Against A‐549 Carcinoma Cells ABSTRACT Molecular hybridization has emerged as a powerful strategy in drug discovery, particularly for anticancer agents. The proposed work focused on the design, synthesis, and biological evaluation of a novel series of Isatin‐1,2,3‐triazole clubbed hybrids ( 8a–j ) against lung cancer. The result of the study reveals their anticancer properties and explores molecular interactions through computational approaches. The anticancer activity of these hybrids was assessed against the human lung carcinoma A‐549 cell line using the MTT assay. Additionally, molecular docking studies were performed to check the binding affinities of 8a–j with the target PDB: 4G5J, revealing strong interactions with key amino acid residues. Among the tested compounds, 8e , 8c , 8f , 8i , and 8b exhibited the most significant antiproliferative effects, with IC 50 values ranging from 69 to 80 µg/mL, highlighting their potential as therapeutic agents for lung cancer. The synthesized compounds were characterized using 1 H NMR, 13 C NMR, LC‐MS, and IR analysis to confirm their structural integrity. Computational insights confirmed the structural stability of these compounds and elucidated their mechanisms of action. Additionally, absorption, distribution, metabolism, and excretion (ADME) analyses indicated that many of the synthesized compounds exhibited favorable drug‐like characteristics, with minimal adverse effects, emphasizing their potential for advancement as cancer therapeutic agent. In silico ; Docking (animal) ; Drug discovery ; Cytotoxicity ; Cell culture ; Molecular model ; Click chemistry ; MTT assay ; Binding affinities ; Biological activity Click Chemistry and Applications ; Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity
Authors: Wang, Alexander | Xu, Max | Rahul Goel | Zain Shabeeb | Isabel Panicker | Vida Jamali
Source: arXiv (Cornell University) (preprint, 2025-01-06)
Field: Materials Science — Surfaces, Coatings and Films

SAM-EM: Real-Time Segmentation for Automated Liquid Phase Transmission Electron Microscopy The absence of robust segmentation frameworks for noisy liquid phase transmission electron microscopy (LPTEM) videos prevents reliable extraction of particle trajectories, creating a major barrier to quantitative analysis and to connecting observed dynamics with materials characterization and design. To address this challenge, we present Segment Anything Model for Electron Microscopy (SAM-EM), a domain-adapted foundation model that unifies segmentation, tracking, and statistical analysis for LPTEM data. Built on Segment Anything Model 2 (SAM~2), SAM-EM is derived through full-model fine-tuning on 46,600 curated LPTEM synthetic video frames, substantially improving mask quality and temporal identity stability compared to zero-shot SAM~2 and existing baselines. Beyond segmentation, SAM-EM integrates particle tracking with statistical tools, including mean-squared displacement and particle displacement distribution analysis, providing an end-to-end framework for extracting and interpreting nanoscale dynamics. Crucially, full fine-tuning allows SAM-EM to remain robust under low signal-to-noise conditions, such as those caused by increased liquid sample thickness in LPTEM experiments. By establishing a reliable analysis pipeline, SAM-EM transforms LPTEM into a quantitative single-particle tracking platform and accelerates its integration into data-driven materials discovery and design. Project page: \href{https://github.com/JamaliLab/SAM-EM}{github.com/JamaliLab/SAM-EM}. Single shot ; Transmission electron microscopy ; Particle (ecology) ; Tracking (education) ; Shot (pellet) ; Phase (matter) ; Transmission (telecommunications) ; Materials science ; Zero (linguistics) ; Single particle analysis ; Optics ; Physics ; Computer science ; Psychology ; Quantum mechanics ; Telecommunications ; Geology Electron and X-Ray Spectroscopy Techniques
Authors: William Tandra | Budi Husodo Bisowarno | Tedi Hudaya
Source: Journal Of Social Research (article, 2025-06-25)
Field: Chemistry — Analytical Chemistry

Simulation of the Effect of Flow Ratio on Methyl Caproate Composition in Fractionated Methyl Ester Based on Palm Kernel Oil This research consists of five steps, first is literature review and Aspen Plus simulator review, this review step will not only provide initial data and assumptions, but also provide which thermodynamics data suitable to be used in Aspen Plus for this research. Second step is the data collection step, the data collected from actual recorded data such as temperature, pressure, and flow rate from one of oleochemicals plants in the June 2023 period complete with the analysis results. The data and analysis results are collected from several days in the month and selected based on normal running conditions of the plant without any interruptions. Third is the process modeling with Aspen Plus simulator using the data collected from literature review and actual plant data. Fourth step is validation of the process model using actual plant data with different modes. The last step is simulation of the process using the valid model to predict the product composition based on predetermined process parameter variation. Based on the actual plant data, valid model obtained using RadFrac Unit Operation, with reflux ratio 150, stage count at 32 stages, and feed stage at stage 23. Process parameter variation used in the simulation are reflux ratio and side product flow ratio with +/- 10% range. Based on the simulation result, reflux ratio affects methyl caproate product composition more than side product flow ratio in first methyl ester fractionation column. This model has the potential to be implemented in the plant to predict the methyl caproate composition in case of feed composition changes or deviation on the product composition itself. Palm kernel ; Composition (language) ; Palm oil ; Kernel (algebra) ; Palm kernel oil ; Chemistry ; Palm ; Chromatography ; Organic chemistry ; Mathematics ; Food science ; Physics ; Discrete mathematics ; Art Petroleum Processing and Analysis ; Biodiesel Production and Applications ; Process Optimization and Integration
Authors: 梁琳璟 Liang Linjing | 薛文瑞 Xue Wenrui | 张越 Zhang Yue
Source: Acta Optica Sinica (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

基于串联神经网络的超表面极化转换器的设计和优化 设计一种工作在太赫兹波段内的超表面极化转换器，采用串联型神经网络对其结构参数进行了优化。该超表面极化转换器由底部的金属铝板、介质基板和顶部的金属铝图案层构成。训练该串联型神经网络的数据集是通过数值仿真获得的。结果表明，利用串联型神经网络可以实现超表面极化转换器的逆设计，即给定理想的目标转换效率谱线，就可以得到最优的结构参数。数值仿真结果表明，采用最优结构参数的超表面极化转换器展现了极佳的性能，在0.8~1.8 THz的频段范围和0°~50°入射角范围内可以保持80%以上的极化转换效率，实现了宽带极化转换。所设计的超表面极化转换器在通信、隐身、成像、遥感、传感、显示以及电子对抗等领域具有广阔的应用前景。所采用的优化方法提升了整个设计过程的速度与准确度。 Computer science Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Plasmonic and Surface Plasmon Research
Authors: Yaqi Shan | Jihao Wu | Kai Cui | Juan Yang
Source: Frontiers in Chemistry (article, 2025-06-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Label-free detection of single cell by ZnO/Graphene/AgNPs hybrid microcavity enhanced Raman scattering Ultrasensitive detection of <i>Escherichia coli</i> (<i>E. coli</i>) is important for early diagnosis of foodborne diseases. Current analytical techniques face limitations in performing label-free quantification of viable bacterial cells at single-cell resolution. Herein, a hybrid enhanced Raman scattering probe was constructed by assembling a layer of graphene and silver nanoparticles on a hexagonal ZnO microrod (ZnO/Graphene/AgNPs) for ultrasensitive analysis of pathogens directly. Ultimately, quantitative detection of <i>E. coli</i> was successfully carried out with excellent detectability from 1 cell mL<sup>-1</sup> to 1 × 10<sup>8</sup> cells mL<sup>-1</sup>. It provided a detection limit as low as 4.57 × 10<sup>-2</sup> cell mL<sup>-1</sup> for <i>E. coli</i>. This can be attributed to the synergistic effect of different components, i.e., the ZnO microrod provides natural whispering gallery mode (WGM) microcavity which enhances light-matter interaction through multiple total internal reflections, graphene assists charge transfer, and AgNPs produce surface plasmons. These three enhancement factors are integrated to achieve label-free ultrasensitive detection. This work highlights a label-free approach for a variety of clinically relevant biomolecules to achieve early diagnosis of the disease. Graphene ; Raman scattering ; Materials science ; Raman spectroscopy ; Nanotechnology ; Optoelectronics ; Scattering ; Chemistry ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Plasmonic and Surface Plasmon Research
Authors: Yonelian Yuyun | Siti R. Yunus | Novilia Agustina | Sarah S. Sabila | Della N. Ramadania | Evi Sulastri | Armini Syamsidi | Yuliet Susanto | Jamaluddin | Amalia Purnama Zainal | Andi A. Masyita
Source: Tropical Journal of Natural Product Research (article, 2025-07-31)
Field: Materials Science — Biomaterials

Physicochemical and Functional Characterization of Chitosan from Meti Mussel in North Morowali Regency, Indonesia Chitosan is a biopolymer found in large quantities on Earth, particularly in the exoskeletons of insects, shrimp, and crabs. In this study, chitosan was isolated and characterized from meti shell (Batissa violaceae&nbsp;L.). Furthermore, four bacteria strains were used to investigate antibacterial activity of chitosan extracted from meti shell. The results showed that for chitosan with a 77.81% degree of deacetylation, Fourier Transform Infrared (FTIR) analysis verified the presence of NH out-of-plane bending (872 cm-1) and C-O-C stretching (1029 cm-1). Chitosan crystallinity was determined by X-ray diffraction (XRD), which showed a maximum peak at 29.39°. Furthermore, elemental analysis showed that the amount of carbon (12.01%) was higher compared to other elements such as hydrogen and nitrogen. The isolated chitosan showed antibacterial activity with a greater zone of inhibition against Staphylococcus aureus&nbsp;(22 mm) and a smaller zone of inhibition against Pseudomonas aeruginosa. The capacity to scavenge 1,1-diphenyl-2-picrylhydrazyl (DPPH) radicals varied from 48.85% to 82.65% at different doses ranging from 62.5-1000 ppm. Chitosan from meti shell was found to be non-toxic based on the results of BSLT. This study highlights the unique properties of chitosan from meti shell, making it a promising material for nanotechnology and medical applications. Chitosan ; Crystallinity ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Antibacterial activity ; Biopolymer ; Chemistry ; Materials science ; Biology ; Bacteria ; Chemical engineering ; Biochemistry ; Crystallography ; Organic chemistry Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Aquatic life and conservation
Authors: Guillaume Godin
Source: ArXiv.org (preprint, 2025-10-07)
Field: Chemistry — Spectroscopy

Fast Leave-One-Out Approximation from Fragment-Target Prevalence Vectors (molFTP) : From Dummy Masking to Key-LOO for Leakage-Free Feature Construction We introduce molFTP (molecular fragment-target prevalence), a compact representation that delivers strong predictive performance. To prevent feature leakage across cross-validation folds, we implement a dummy-masking procedure that removes information about fragments present in the held-out molecules. We further show that key leave-one-out (key-loo) closely approximates true molecule-level leave-one-out (LOO), with deviation below 8% on our datasets. This enables near full data training while preserving unbiased cross-validation estimates of model performance. Overall, molFTP provides a fast, leakage-resistant fragment-target prevalence vectorization with practical safeguards (dummy masking or key-LOO) that approximate LOO at a fraction of its cost. Masking (illustration) ; Pattern recognition (psychology) ; Representation (politics) ; Feature (linguistics) ; Key (lock) ; Fraction (chemistry) ; Feature vector ; Dimensionality reduction Mass Spectrometry Techniques and Applications ; Machine Learning in Materials Science ; Scientific Computing and Data Management
Authors: Ilgar Azizov | Alexandre Chhu | Evdokia Saiti | Tinku Saikia | Husnain Ahmed | Gisle Øye
Source: Transport in Porous Media (article, 2025-06-03)
Field: Chemistry — Physical and Theoretical Chemistry

The Influence of Surface Properties on the Retention and Mobilization of Silica Particles in a Porous Network Investigated by Microfluidic Methods Abstract Produced water re-injection (PWRI) is the water management strategy with least environmental impact during petroleum recovery. A major challenge, however, is clogging of pores in the injection reservoir by particles suspended in the produced water. Basic understanding of transport and retention of particles in porous media is required to better handle this injectivity decline. Here, a microfluidic technique was used to study the transport and retention of monodisperse silica particles in a porous network. The amount of particle retained in the network, the distribution of the particles in the network and the aggregation state of the particles depended on particle–particle and particle–pore wall interactions. These interactions were modulated by varying the salinity of the suspension introduced into the network and by adsorbing surface-active additives (a non-ionic surfactant, a cationic flocculant and an anionic flocculant) onto the particles. The latter was done to mimic how adsorption of production chemicals onto solid particles in produced water influence their transport in reservoirs. In accordance with the Derjaguin–Landau–Verwey–Overbeek (DLVO) theory, high-energy barriers prevented both aggregation of particles and retention of particles in the pore network at low salinities. A threshold salinity was reached, where the energy barriers were reduced so that individual particles were retained in the pore network. Further increase in the salinity resulted in aggregation of particles prior to the network and most of the aggregates were accumulated close the entrance of the network. Adsorption of a non-ionic surfactant provided sufficient steric hindrance to prevent aggregation of particles at high salinities, and the retention of particles became more evenly distributed in the network. The adsorption of the anionic flocculant resulted in steric hindrances that reduced the retention of particles in the network, while the opposite was seen when the cationic flocculant was adsorbed onto the particles. The extent of re-mobilization of retained particles indicated the strength of the particle–pore wall interactions. Microfluidics ; Materials science ; Porosity ; Porous medium ; Mobilization ; Composite material ; Geotechnical engineering ; Chemical engineering ; Nanotechnology ; Geology ; Engineering Electrostatics and Colloid Interactions ; Groundwater flow and contamination studies ; Electrokinetic Soil Remediation Techniques
Authors: Tori Demuth | Julian Schnizer | Dennis Svatunek
Source: ChemRxiv (preprint, 2025-09-08)
Field: Materials Science — Materials Chemistry

strainedSMILES2xyz: A Workflow for Reliable 3D Structures of Strained Molecules from SMILES Accurate 3D structure generation from SMILES is essential for data-driven chemistry but often fails for strained ring systems. We introduce strainedSMILES2xyz, a Python workflow that improves conformer generation by relaxing RDKit constraints, exploring stereoisomer variants, and correcting errors using force-field refinement. Benchmarking on strained and unstrained rings shows that it outperforms existing tools, generating correct geometries in nearly all cases. The workflow is available as a Python package and Jupyter notebook. Workflow ; Python (programming language) ; Benchmarking ; Data structure ; Angstrom Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Scientific Computing and Data Management
Authors: LIU, XIAOGE
Source: Kyushu University Institutional Repository (QIR) (Kyushu University) (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

Constrained Optimization-Based Adaptive Diffraction Pattern Decomposition–Agglomerative Clustering Method for Grain Boundary Detection 修士(工学） Cluster analysis ; Boundary (topology) ; Pattern recognition (psychology) ; Feature (linguistics) ; Diffraction ; Noise (video) Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Microstructure and mechanical properties
Authors: Zhigang Wei | Lulu Dong | Wei Wang | Pan Ding | Wenqian Jiang | Chi Zuo | Lei Li | Minghui Tang
Source: Energies (article, 2025-05-03)
Field: Materials Science — Materials Chemistry

Pyrolysis Characterization of Simulated Radioactive Solid Waste: Pyrolysis Behavior, Kinetics, and Product Distribution The disposal of low-level and intermediate-level radioactive solid waste has aroused widespread concern. In this work, the pyrolysis characterizations of simulated radioactive solid waste, cotton gloves (CG), stain removal cloths (SRC), plastic bags (PB), shoe covers (SC), and ion exchange resins (IER), were analyzed using thermogravimetric analysis, Thermogravimetric–Fourier Transform Infrared Spectrometry–Mass Spectrometry (TG-FTIR-MS) and Pyrolysis-Gas Chromatography/Mass Spectrometry (Py-GC/MS). The main mass loss stages of CG, SRC, PB, SC, and IER were 240–500 °C, 210–500 °C, 400–550 °C, 180–610 °C, and 25–700 °C, respectively. The average activation energies calculated by three iso-conversional methods were 184.09–211.46 kJ/mol, 172.33–180.85 kJ/mol, 264.63–268.01 kJ/mol, 150.49–184.36 kJ/mol, and 150.72–151.66 kJ/mol, respectively. Pyrolysis of CG and SRC mainly produced CO2 and oxygenated compounds. SC generated large amounts of HCl during pyrolysis. Combined with rapid pyrolysis analysis, it was shown that CG and SRC mainly produced carbohydrates, aliphatic hydrocarbons, and aromatics. The pyrolysis products of SC mainly consisted of aliphatic hydrocarbons, aromatics, and acids. The pyrolysis products of PB were mainly olefins and alcohols. IER produced large amounts of aromatics during rapid pyrolysis. Specifically, the pyrolysis of IER generated some SO2. This work provides a theoretical basis and data support for the treatment of mixed combustible radioactive waste. Pyrolysis ; Kinetics ; Radioactive waste ; Product distribution ; Characterization (materials science) ; Municipal solid waste ; Waste management ; Product (mathematics) ; Materials science ; Radiochemistry ; Environmental science ; Nuclear engineering ; Chemical engineering ; Process engineering ; Chemistry ; Engineering ; Catalysis ; Organic chemistry ; Nanotechnology ; Mathematics ; Physics Graphite, nuclear technology, radiation studies ; Thermal and Kinetic Analysis ; Recycling and Waste Management Techniques
Authors: Alessia Bacchi
Source: Structural Chemistry (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

A simple exercise of structure correlation to investigate tetrachlorocuprate geometric preferences and discuss data mining literacy This study explores the coordination geometry of tetrachlorocuprate(II) anions (CuCl₄²⁻) in the solid state using data mining techniques applied to crystallographic databases. By analyzing over 800 crystal structures from the Cambridge Structural Database, the research reveals that the commonly assumed square planar and tetrahedral geometries are underrepresented. Instead, a disphenoidal (flattened tetrahedral) geometry emerges as the predominant configuration. Principal Component Analysis (PCA) of six Cl–Cu–Cl bond angles confirms a continuous deformation pathway between idealized geometries, mapping a pseudorotation. Comparative studies with related halocuprates and other metal ions (Ni²⁺, Zn²⁺) further support the influence of electronic configuration and ligand repulsion on geometry preferences. The work also serves as an educational case study, demonstrating how database searches and statistical tools can enhance structural chemistry literacy and prepare future researchers for intelligent use of Artificial Intelligence (AI) in chemical data analysis. Tetrahedron ; Simple (philosophy) ; Principal component analysis ; Tetrahedral molecular geometry ; Correlation ; Square (algebra) ; State (computer science) ; Planar ; Coordination geometry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallography and molecular interactions
Authors: Chodagam Lakshmi Poornima | Chalamalasetti Srinivasa Rao
Source: Russian journal of biomechanics (article, 2025-09-30)
Field: Materials Science — Metals and Alloys

Importance of duplex stainless steels in the area of manufacturing Stainless steels of the Duplex type (DSS) are becoming increasingly popular in the industrial world as they offer superior mechanical properties and corrosion resistance, when compared to those of austenitic stainless steels. Additionally, DSSs are found to be highly cost-effective compared to the alternatives. Due to the concentrated chemical composition of duplex stainless steel, both leaner and richer grades are available ac-cording to applications and requirements. There are a number of factors which contribute significantly to the robustness of DSS, including its high yield strength, chloride Stress Corrosion Cracking (SCC), and pitting corrosion. There are also challenges associated with DSS, such as the phase formation that occurs during the manufacturing process of the alloyed DSS that results in the steel cracking and formability issues. This paper sum-marizes the chemical composition and properties of the DSS. Furthermore, there is a brief review of the machining and welding processes involved in DSS fabrication. Additional-ly, the study gives an insight into the applications and the recent developments of DSS. Furthermore, it will also identify and present the research gaps associated with both the duplex stainless steel and its challenges. Duplex (building) ; Formability ; Welding ; Stress corrosion cracking ; Austenite ; Machining ; Pitting corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Material Selection and Properties ; Corrosion Behavior and Inhibition