jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yonghao Fang | Chang-Qing Cao | Dong Yin | Gang Luo | Yanmin Cheng | Qing Wang
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Interpretable machine learning integrated with TD-DFT descriptors and SHAP analysis for predicting the maximum absorption wavelength of azo dyes The maximum absorption wavelength (<i>λ</i> <sub>max</sub>) represents a key property determining the application performance of azo dyes, and accurate prediction of <i>λ</i> <sub>max</sub> is of paramount importance for accelerating the rational design of novel dye molecules. Existing prediction models exhibit significant limitations in terms of prediction accuracy and chemical interpretability. In this work, we propose an innovative prediction framework for <i>λ</i> <sub>max</sub> of azo dyes by integrating Gaussian Process Regression (GPR) with key molecular descriptors derived from time-dependent density functional theory (TD-DFT) calculations. Results indicate that the coefficient of determination (<i>R</i> <sup>2</sup>) for leave-one-out cross-validation (LOOCV) was 0.83, and that for the independent test set was 0.74. According to SHAP analysis, the S<sub>0</sub> → S<sub>1</sub> transition energy exhibits a negative correlation with <i>λ</i> <sub>max</sub> (maximum absorption wavelength), while the concurrent elevation of HOMO and LUMO energies induces a red-shift in <i>λ</i> <sub>max</sub>. Notably, the number of sulfur atoms in the <i>R</i> substituent shows a positive correlation with <i>λ</i> <sub>max</sub>. Furthermore, a high-throughput screening strategy was employed to identify 21 azo molecules with relatively large <i>λ</i> <sub>max</sub> values from 14 376 virtual samples. The predicted <i>λ</i> <sub>max</sub> of these identified molecules is expected to undergo a red-shift relative to the baseline maximum <i>λ</i> <sub>max</sub> of 650 nm in the original dataset. This study presents a straightforward approach for the discovery of azo dyes with extended <i>λ</i> <sub>max</sub>, providing a practical reference for the targeted design of such functional materials. Absorption (acoustics) ; Correlation coefficient ; Substituent ; Wavelength ; Quantitative structure–activity relationship ; Gaussian ; Density functional theory ; Molecule ; Linear regression ; Test set Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Water Quality Monitoring and Analysis
Authors: Marcell Csécsi | Renáta Zsanett Boros | Péter T. Tóth | László Farkas | Béla Viskolcz
Source: International Journal of Molecular Sciences (article, 2025-09-03)
Field: Materials Science — Polymers and Plastics

Kinetic and Mechanistic Study of Polycarbodiimide Formation from 4,4′-Methylenediphenyl Diisocyanate In the polyurethane industry, catalytically generated carbodiimides can modify the properties of isocyanate and, thus, the resulting foams. In this work, a kinetic reaction study was carried out to investigate the formation of a simple, bifunctional carbodiimide from a widely used polyurethane raw material: 4,4'-methylenediphenyl diisocyanate (MDI). The experimental section outlines a catalytic process, using a 3-methyl-1-phenyl-2-phospholene-1-oxide (MPPO) catalyst in ortho-dichlorobenzene (ODCB) solvent, to model industrial circumstances. The reaction produces carbon dioxide, which was observed using gas volumetry at between 50 and 80 °C to obtain kinetic data. A detailed regression analysis with linear and novel nonlinear fits showed that the initial stage of the reaction is second-order, and the temperature dependence of the rate constant is k(T)=(3.4±3.8)‧106⋅e-7192±389T. However, the other isocyanate group of MDI reacts with new isocyanate groups and the reaction deviates from the second-order due to oligomer (polycarbodiimide) formation and other side reactions. A linearized Arrhenius equation was used to determine the activation energy of the reaction, which was <i>E</i><sub>a</sub> = 60.4 ± 3.0 kJ mol<sup>-1</sup> at the applied temperature range, differing by only 4.6 kJ mol<sup>-1</sup> from a monoisocyanate-based carbodiimide. In addition to experimental results, computationally derived thermochemical data (from simplified DFT and IRC calculations) were applied in transition state theory (TST) for a comprehensive prediction of rate constants and Arrhenius parameters. As a result, it was found that the activation energy of the carbodiimide bond formation reaction from theoretical and experimental results was independent of the number and position of isocyanate groups, which is consistent with the principle of equal reactivity of functional groups. Chemistry Synthesis and properties of polymers ; Carbon dioxide utilization in catalysis ; Chemical Reactions and Mechanisms
Authors: Rajendra Singh Yadav | Qi Yan | Guy Wolf | Avishek Joey Bose | Renjie Liao
Source: ArXiv.org (preprint, 2025-06-04)
Field: Materials Science — Materials Chemistry

RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis A fundamental problem in organic chemistry is identifying and predicting the series of reactions that synthesize a desired target product molecule. Due to the combinatorial nature of the chemical search space, single-step reactant prediction -- i.e. single-step retrosynthesis -- remains challenging even for existing state-of-the-art template-free generative approaches to produce an accurate yet diverse set of feasible reactions. In this paper, we model single-step retrosynthesis planning and introduce RETRO SYNFLOW (RSF) a discrete flow-matching framework that builds a Markov bridge between the prescribed target product molecule and the reactant molecule. In contrast to past approaches, RSF employs a reaction center identification step to produce intermediate structures known as synthons as a more informative source distribution for the discrete flow. To further enhance diversity and feasibility of generated samples, we employ Feynman-Kac steering with Sequential Monte Carlo based resampling to steer promising generations at inference using a new reward oracle that relies on a forward-synthesis model. Empirically, we demonstrate \nameshort achieves $60.0 \%$ top-1 accuracy, which outperforms the previous SOTA by $20 \%$. We also substantiate the benefits of steering at inference and demonstrate that FK-steering improves top-$5$ round-trip accuracy by $19 \%$ over prior template-free SOTA methods, all while preserving competitive top-$k$ accuracy results. Oracle ; Inference ; Set (abstract data type) ; Matching (statistics) ; Resampling ; Identification (biology) ; Retrosynthetic analysis ; Product (mathematics) ; Metric (unit) Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Computational Drug Discovery Methods
Authors: Hao Huang
Source: Biomedical Journal of Scientific & Technical Research (article, 2025-06-24)
Field: Materials Science — Materials Chemistry

Biomedical Applications of Bismuth Vanadate Nanoparticles: A Review Bismuth vanadate (BiVO₄) nanoparticles have recently emerged as promising multifunctional materials in biomedical applications due to their excellent optical properties, chemical stability, and biocompatibility. This review systematically summarizes current advancements in the synthesis methods, properties, and biomedical applications of BiVO₄ nanoparticles, emphasizing their use in bioimaging, photodynamic therapy, antibacterial treatments, and cancer therapeutics. Furthermore, critical challenges and future perspectives are discussed to advance their clinical translation. Bismuth ; Vanadate ; Nanoparticle ; Bismuth vanadate ; Nanotechnology ; Materials science ; Chemistry ; Metallurgy ; Biochemistry Advanced Nanomaterials in Catalysis ; Catalysis and Oxidation Reactions
Authors: Henry A. Cortés | Mauricio R. Bonilla | Elena Akhmatskaya
Source: ChemRxiv (preprint, 2025-06-16)
Field: Materials Science — Materials Chemistry

Unsupervised Density-Based Method for Analyzing Ion Mobility in Crystalline Solid-State Electrolytes Understanding the connection between chemistry, structure, and ion migration in solid-state electrolytes (SSEs) is vital to enable safer, more efficient all-solid-state batteries and other advanced electrochemical devices. Atomistic simulations offer invaluable access to the intricacies of this connection. However, extracting meaningful insights often requires detailed crystallographic knowledge and painstaking examination of simulation trajectories. This work introduces a density-based unsupervised method that accurately and efficiently identifies and categorizes crystallographic sites while providing a robust framework for analyzing ionic transport from \textit{ab initio} and classic molecular dynamics simulations. Unlike previous schemes, it needs no prior structural knowledge and is adaptable to various material systems. Our approach, implemented in the open-source CrySF package and validated on representative SSEs such as Li7La3Zr2O12 (a garnet), Li10GeP2S12 (a sulfide), and Li6PS5}Br (an argyrodite), effectively analyzes the interplay between structure, ionic mobility and collective migration phenomena, offering a powerful tool to accelerate the development of high-performance SSEs. Electrolyte ; Solid-state ; Ion ; Fast ion conductor ; State (computer science) ; Materials science ; Computer science ; Chemical physics ; Chemistry ; Engineering physics ; Physics ; Algorithm ; Physical chemistry ; Electrode Solid-state spectroscopy and crystallography ; Advanced Battery Materials and Technologies ; Chemical and Physical Properties in Aqueous Solutions
Authors: Fuhui Shen | Chuanyang Tang | Yang Yang | Guangzhi Qin | Minghui Li | Hongjie Jiang | Mengyao Wu | Shuoping Chen
Source: Molecules (article, 2025-10-06)
Field: Materials Science — Polymers and Plastics

Three-Dimensional Printable Photocurable Elastomer Composed of Hydroxyethyl Acrylate and Hydroxy Fatty Acid Derived from Waste Cooking Oil: An Innovative Strategy for Sustainable, Highly Flexible Resin Development Waste cooking oil (WCO), a significant urban waste stream, presents untapped potential for synthesizing high-value materials. This study introduces an innovative "epoxidation-hydrolysis-blending" strategy to conveniently transform WCO into a highly flexible, photocurable elastomer suitable for 3D printing. Initially, WCO is converted into WCO-based hydroxy fatty acids (WHFA) via epoxidation and hydrolysis, yielding linear chains functionalized with multiple hydrogen-bonding sites. Subsequently, blending WHFA with hydroxyethyl acrylate (HEA) yields a novel photocurable WHFA/HEA elastomer. This elastomer exhibits excellent dimensional accuracy during vat photopolymerization 3D printing. Within the WHFA/HEA system, WHFA acts as a dual-functional modifier: its flexible alkyl chains enhance conformational freedom through plasticization while serving as dynamic hydrogen-bonding cross-linking sites that synergize with HEA chains to achieve unprecedented flexibility via reversible bond reconfiguration. Mechanical testing reveals that the optimized WHFA/HEA elastomer (mass ratio 1:3) exhibits ultra-high flexibility, with an elongation at break of 1184.66% (surpassing pure HEA by 360%). Furthermore, the elastomer demonstrates significant weldability (44.23% elongation retention after 12 h at 25 °C), physical reprocessability (7.60% elongation retention after two cycles), pressure-sensitive adhesion (glass interface adhesion toughness: 32.60 J/m<sup>2</sup>), and notable biodegradability (14.35% mass loss after 30-day soil burial). These properties indicate broad application potential in flexible electronics, biomedical scaffolds, and related fields. This research not only pioneers a low-cost route to multifunctional photocurable 3D printing materials but also provides a novel, sustainable solution for the high-value valorization of waste cooking oil. Elastomer ; Acrylate ; Plasticizer ; Elongation ; Biodegradation ; Photopolymer ; Prepolymer Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Xinxin Wu | Zhaoshan Wang | Qi Zhang | Huiying Liu | Zhiwei Ma | Xiancheng Qiu | Song Jiang | Jing Zhao | Chen Zhu
Source: Research Square (preprint, 2025-12-08)
Field: Chemistry — Organic Chemistry

Iron-Catalyzed Cleavage of Allene C=C Double Bond Allene ; Regioselectivity ; Double bond ; Cleavage (geology) ; Alkylation ; Bond cleavage ; Reactivity (psychology) Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Catalytic Cross-Coupling Reactions
Authors: Calum Fyfe | Jing Zhang | Shengkai Yu | Marc Reid
Source: ChemRxiv (preprint, 2025-05-14)
Field: Chemistry — Physical and Theoretical Chemistry

RGB Color Correction and Gamut Limitations in Smartphone-Based Kinetic Analysis of Chemical Reactions The variability in hardware specifications and environmental factors poses significant challenges to the use of smartphone cameras in analytical measurement. We systematically quantified multiple sources of uncertainty in smartphone-based color measurements, finding that while sensor repeatability is high (∆E < 0.5), lighting conditions and viewing angles can introduce substantial errors (∆E increasing by up to 64% at oblique angles). We implemented and evaluated a matrix-based image color correction methodology using a color reference chart, reducing inter-device and lighting-dependent variations by 65-70% (quantified by the color change metric, ∆E). Moving beyond static image correction to video analysis, our approach was validated through the monitoring of Blue1 dye degradation kinetics using videos recorded on two different smartphones. Time-resolved and color-corrected measurements from both devices produced consistent kinetic profiles. Importantly, we identified a fundamental limitation in RGB-based colorimetry: highly saturated colors that exceed the sRGB color gamut create artificial discontinuities in kinetic profiles, manifesting as ”shouldering” effects not present in spectrophotometric data. Unlike previous methods that focused on controlling environmental factors through custom enclosures, our color correction methodology systematically quantifies and corrects for multiple sources of uncer-tainty across various smartphone models, enabling standardized measurements even in variable conditions. This advancement enhances the reliability of field-ready, smartphone-based colorimetric applications and establishes a framework for calibrating video-based reaction monitoring against established spectroscopic measurements. Gamut ; RGB color model ; Computer science ; Artificial intelligence ; Computer graphics (images) ; Computer vision Various Chemistry Research Topics
Authors: Ludek Hromadko | Martina Rihova | Jan M. Macak
Source: Frontiers in Nanotechnology (article, 2025-12-17)
Field: Materials Science — Biomaterials

Nanofibers: where they are where we need them to be This perspective article focuses on polymeric and inorganic nanofibers and their synthesis. The reason for this material to be put in perspective is–with all the respect to those, who contributed to its development–it has not made it as far as people thought in past that it would and could. This article aims to put in perspective a summary and outlook, what remaining steps need to be done and overcome, so that these nanofibers become industrially viable and feasible to produce, and that end users can finally profit from their utilization in various applications. Perspective (graphical) ; Profit (economics) Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Carbon Nanotubes in Composites
Authors: Julie Pearl M. Andal | R. Navarro | Reymark D. Maalihan
Source: Preprints.org (preprint, 2025-08-18)
Field: Materials Science — Biomaterials

Polyglycerol Systems in Additive Manufacturing: Structure, Properties, and Processing Additive manufacturing (AM) demands materials that combine precise printability with reliable thermal and mechanical performance. Polyglycerol (PG)-based macromolecular systems offer exceptional tunability through controlled architecture and chemical modification, enabling their use across both light-based and extrusion AM platforms. Strategic enhancements such as chemical functionalization, network formation, and hybrid reinforcement have expanded their capabilities from biomedical to structural applications, delivering improved stability, strength, and functionality. Despite these advances, performance-processing trade-offs and dispersion challenges remain barriers to widespread adoption. This review synthesizes current knowledge on PG-based materials in AM, mapping key structure-property-processing relationships and identifying strategies to advance their development as versatile and sustainable options for next-generation manufacturing. Business ; Manufacturing engineering ; Engineering biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Polymer Foaming and Composites
Authors: Agnieszka Drzewiecka‐Matuszek | Priti Sharma | Dorota Rutkowska‐Zbik
Source: Catalysts (article, 2025-09-06)
Field: Chemistry — Organic Chemistry

Structure of Cu, Ni, and CuNi Bimetallic Small Clusters Incorporated in g-C3N4: A DFT Study Graphitic carbon nitride is recognized as a very promising support structure to anchor single atoms and small, sub-nanometric metal clusters, with vast applications in catalysis. In the current manuscript, we aim to study the geometry and electronic structures of the small, sub-nanometric monometallic (copper or nickel) and bimetallic (copper–nickel) clusters anchored to the graphitic carbon nitride. Our Density Functional Theory (DFT) study reveals that Cu and Ni, when in the form of isolated single atoms, lie in the plane of the support. Once the atoms agglomerate and form small clusters, they tend to bind above the carbon nitride (C3N4) plane. The nickel atoms form shorter bonds with the support than the copper atoms do, which is reflected by the binding energies. Atoms directly bound to the support become oxidized, forming electrophilic sites at the surface. The computed negative metal–support binding energies mean that the investigated Cu/Ni-C3N4 composites are stable, and the metal species will not easily leach from the support. Bimetallic strip ; Density functional theory ; Metal ; Nickel ; Carbon fibers ; Electronic structure ; Nitride Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Benon P. Maliszewski | Eleonora Casillo | Thomas Scattolin | Fady Nahra | Catherine S. J. Cazin | Steven P. Nolan
Source: Johnson Matthey Technology Review (review, 2025-07-14)
Field: Chemistry — Inorganic Chemistry

Unveiling the Potential of Platinum in Homogeneous Catalysis: A Review of Pt-NHC Chemistry and Pt-Catalysed Hydrosilylation Reactions: Part II This is Part II of the review discussing the role of molecular platinum complexes in homogeneous catalysis, with a focus on Pt-NHC pre-catalysts introduced in Part I (1). The following sections are devoted to the development of platinum-catalysed hydrosilylation of alkenes and alkynes, providing both historical context and an overview of the evolution in the mechanistic understanding of this reaction, as well as the most recent advancements and alternatives based on non-platinum catalysts. Hydrosilylation ; Homogeneous ; Platinum ; Chemistry ; Catalysis ; Homogeneous catalysis ; Organic chemistry ; Thermodynamics ; Physics Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Liya Liu | Zhi Zhou | Qiuyun Kong | Pei Yang | Qing Li
Source: BIO Web of Conferences (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis and antibacterial activity of benzimidazole amides based on computer-aided technology Benzimidazole compounds are benzoheterocyclic compounds containing 2 nitrogen atoms. These compounds not only have broad-spectrum biological activities such as antihypertensive, antiparasitic, antibacterial and antifungal, but also play a great role in pharmacological activity and metal ligands. Therefore, the study of benzimidazole compounds has become one of the hot spots in recent years, especially in the field of medicinal chemistry. Benzimidazolamide compounds were synthesized from 2-mercaptobenzimidazole, 2-chloroacetamide, benzyl chloride, 2, 4-dichlorobenzyl chloride and 3-chlorobenzyl chloride by S-alkylation and n-alkylation reactions. The structure of the new compounds was determined by IR, MS and other modern analytical methods, and the antimicrobial activity was studied. And the basic methods of computer-aided drug design are introduced. This study has improved the heterocycles of such compounds, which will certainly be easier and more conducive to understanding its special function and drug activity mechanism, so as to provide a good research basis for the development of antimicrobials. Benzimidazole ; Antibacterial activity ; Combinatorial chemistry ; Computer-aided ; Chemistry ; Computer science ; Organic chemistry ; Programming language ; Biology ; Bacteria Synthesis and biological activity
Authors: Chawade, Aakash
Source: Epsilon Open Archive (Sveriges lantbruksuniversitet biblioteket (Swedish University of Agricultural Sciences)) (article, 2025-01-01)
Field: Materials Science — Biomaterials

Insights into the production and versatile agricultural applications of nanochitin for sustainable circularity: a review Chitin ; Biocide ; Agriculture ; Biocompatibility ; Biocompatible material ; Eutectic system ; Nanobiotechnology Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies ; Calcium Carbonate Crystallization and Inhibition
Authors: Jan Kergassner | Hannah Lamers | Franziska Theiß | Jonas Lins | Bingyu Zhang | Marcus Rose | Torsten Gutmann | Gerd Buntkowsky
Source: Applied Magnetic Resonance (article, 2025-12-27)
Field: Chemistry — Spectroscopy

Benchtop NMR for Catalytic Hydrogenation Reactions Suitable for Studies with Parahydrogen Abstract Nuclear magnetic resonance (NMR) spectroscopy is an indispensable tool for analysing molecular structures and dynamics. Its applicability for reaction monitoring, especially of heterogeneously catalysed hydrogenation reactions, is limited by its low sensitivity and high cost associated with high-field NMR technology. This study describes approaches to overcome these challenges by employing a cost-effective benchtop NMR spectrometer combined with parahydrogen induced polarization (PHIP) to enhance sensitivity. The research focuses on the real-time monitoring of catalytic hydrogenations, fundamental reactions in synthetic chemistry and industrial processes. As a versatile model reaction, the hydrogenation of propene employing different catalysts is studied. The experimental setup includes a parahydrogen generator, a controllable gas flow system, and a low-field benchtop NMR spectrometer enabling in-situ and ex-situ hydrogenation experiments. Both in-situ and ex-situ experiments can be performed for monitoring gas-phase hydrogenation reactions. The setup's adaptability to different catalysts and reaction conditions, coupled with its cost efficiency, will make it accessible to a larger number of laboratories in the future. Spin isomers of hydrogen ; Catalysis ; Spectrometer ; Nuclear magnetic resonance spectroscopy ; Flow chemistry ; Propene ; Spectroscopy ; Hydrogen Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Molecular spectroscopy and chirality