jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dibyajyoti Das | Sarveswara Rao Vangala | Arijit Roy
Source: Journal of Chemical Information and Modeling (article, 2025-09-29)
Field: Materials Science — Materials Chemistry

MolDecor: Leveraging Transformers to Decorate Bioactive Molecules for Property Optimization Lead optimization is a critical stage in drug discovery, where promising molecules (lead molecules) are further optimized. It involves the refinement of the chemical structure of the lead molecule to improve its pharmacological properties and drug-like characteristics for development into potential therapies. In this study, we developed a pipeline that includes (a) the creation of a property-specific fragment (decorator) library, (b) learning fragment-scaffold relationship using a BERT-based transformer model, and (c) decorating a given scaffold using fragments from the generated fragment library for improving the properties of the lead molecule. This transformer-based model, MolDecor (Molecule Decorator), was trained on drug-like molecules to learn the optimal decorators for property optimization at single or multiple attachment points on the main scaffold of the lead molecule. The model was fine-tuned on specific property data sets like solubility and affinity using transfer learning to optimize these properties. In this study, an automated method was developed to generate a property-specific decorator library. By learning the relationship between scaffolds and decorators, the model avoids bias toward the most commonly used decorators. This also ensures the easy synthesizability of the generated molecules. The model was tested on the anticancer drug (Thalidomide), an antimalarial molecule (Compound 2), and the estrogen receptor modulator (Cyclofenil) to enhance solubility. Additionally, the model was applied to optimize the affinities of molecules targeting Janus kinase 1. Scaffold ; Drug discovery ; Transformer ; Encapsulation (networking) ; Molecule ; Property (philosophy) ; Fragment (logic) Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Xueying Liu | Jiahao Li | Bing Yuan | Fengli Yu
Source: Applied Organometallic Chemistry (article, 2025-05-02)
Field: Chemistry — Organic Chemistry

Selective Oxidation of Cyclopentene Over Amphiphilic Heteropolyacid Catalysts Loaded on Modified Activated Carbon ABSTRACT The synthesis of glutaraldehyde and 1,2‐cyclopentanediol has great industrial significance. However, the highly selective synthesis of these two compounds, and particularly of glutaraldehyde, is challenging. To improve the reaction rate and product selectivity of cyclopentene oxidation using green hydrogen peroxide (H 2 O 2 , 30 wt%) as an oxidant, activated carbon (AC)‐supported amphiphilic vanadium‐doped heteropolyacid (HPA) catalysts (AC‐COIMI‐C n ‐HPA) were prepared by a series of modifications of AC, including acidification, imidazolylation, ammonium saltification, and HPAs loading. The structures and physicochemical properties of the catalysts were characterized by Fourier infrared spectroscopy, X‐ray diffraction, thermogravimetric analysis, and nitrogen adsorption–desorption. The developed catalyst exhibits excellent catalytic properties and high selectivity toward glutaraldehyde. The AC carrier increases the number of effective active sites on the catalyst. The amphiphilicity of the catalyst increased the reaction rate. Vanadium doping of HPA enables fine‐tuning of the oxidizability of the catalyst. The effects of the different active components of the catalyst, alkyl groups on the imidazole ring, solvent type and dosage, HPA loading on the catalyst, catalyst dosage, oxidant dosage, reaction temperature, and reaction time on the oxidation of cyclopentene were comprehensively examined. Finally, the optimized conditions were determined as follows: HPA doping by four V atoms (PW 8 V 4 ), octyl (C 8 ) linked to the imidazole, 1 mL of acetonitrile, HPA loading of 35 wt%, 500 mg of the catalyst (AC‐COIMI‐C 8 –35%PW 8 V 4 ), n(H 2 O 2 ):n (cyclopentene) = 2, reaction temperature and time of 40°C and 6 h, respectively. The conversion of cyclopentene was 98.8% and the total selectivity for glutaraldehyde and 1,2‐cyclopentanediol was 91.6% (65.2% for glutaraldehyde and 26.4% for 1,2‐cyclopentanediol). The catalyst was reused by centrifugation, and high cyclopentene conversion was maintained after three cycles. Chemistry ; Cyclopentene ; Catalysis ; Amphiphile ; Activated carbon ; Carbon fibers ; Organic chemistry ; Copolymer ; Adsorption ; Polymer Chemical Synthesis and Reactions ; Mesoporous Materials and Catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Mei Qu | Miao‐Miao Qiao | Fuqiang Zhang | Yong Lei | Nan Zhang | Shi-Li Li | Xian‐Ming Zhang
Source: Science China Chemistry (article, 2025-12-09)
Field: Materials Science — Materials Chemistry

A paddle-wheel pre-construction strategy towards benzoate-protected Cu28 nanoclusters with reshaped electronic landscape for the AAC click reaction Nanoclusters ; Cycloaddition ; Catalysis ; Copper ; Ligand (biochemistry) ; HOMO/LUMO ; Oxidation state ; Chemical stability Nanocluster Synthesis and Applications ; Advanced Chemical Physics Studies ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Yong Luo | Baoju Wang | Xin Zhang | Wenyao Chen | Hongzi Tan | Hailong Liao | Xiangxue Zhang | Dingsheng Wang | Xuezhi Duan | Jian‐Feng Chen
Source: Research Square (preprint, 2025-01-31)
Field: Materials Science — Materials Chemistry

Engineering Pt-O coordination microenvironment toward an active, durable, and antipoisoning catalyst in CO oxidation Catalysis ; Platinum ; Chemistry ; Transition metal ; Oxygen ; Adsorption ; Hydrocarbon ; Vacancy defect ; Heterogeneous catalysis ; Chemical engineering ; Inorganic chemistry ; Nanotechnology ; Materials science ; Crystallography ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Nanomaterials for catalytic reactions
Authors: G.T. Lee | H. C. Kang | Jung‐Hoon Lee | Dong‐Seong Kim | Jeong Dae-Woon | Hyun–Seog Roh | Yeol–Lim Lee
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Balancing CE Covering and Ni Dispersion by Titration Control in Ni-Ce0.8zr0.2o2 Catalyst for Dry Reforming of Methane Carbon dioxide reforming ; Methane ; Titration ; Catalysis ; Dispersion (optics) ; Control (management) ; Methane reformer ; Chemistry ; Environmental science ; Syngas ; Inorganic chemistry ; Economics ; Physics ; Organic chemistry ; Management ; Steam reforming Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Zhijie Yang | Zhiming Zhao | Chenyang Fang | Xing Han | Jun Wang | Xueming Xin | Yang Li | Kaiyue Wang | Wenhao Tang
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

The mechanism of impurity cations in the synthesis of NaA molecular sieve from high alumina coal gangue Zeolite ; Impurity ; Crystallization ; Adsorption ; Crystallinity ; Sorption ; Molecular sieve ; Ion exchange ; Calcination Zeolite Catalysis and Synthesis ; Clay minerals and soil interactions ; Thermochemical Biomass Conversion Processes
Authors: Nils Bäumer | Soichiro Ogi | Shigehiro Yamaguchi
Source: Angewandte Chemie (article, 2025-02-22)
Field: Materials Science — Materials Chemistry

Elucidating the Boundary of Intercalation vs Sequestration in Supramolecular Polymers by Retrosynthetic Design Toward the Construction of Complex Supramolecular Systems Abstract Controlled social self‐sorting by intercalation can offer distinct properties at the supramolecular level that go beyond the sum of its parts. Likewise, controlling narcissistic self‐sorting by sequestration can induce unique system properties. In contrast, the interface between the two cases has hitherto remained underexplored, and clear design rules remain elusive. Herein it is demonstrated that by fine‐tuning the molecular similarity of supramolecular synthons, intricate control over concerted supramolecular equilibria can be achieved. By reducing the molecular similarity, a former intercalator can be tuned to become a strong or weak sequestrator. Understanding these roles in binary mixtures allows to rationalize more complex tertiary systems. Consequently, the influence of an uncommon dual sequestration mechanism is revealed. Further, an unprecedented hybrid mechanism between supramolecular intercalation and sequestration can be demonstrated. We are hopeful that the results presented herein will contribute to the development and understanding of concerted processes in complex supramolecular systems. Supramolecular chemistry ; Intercalation (chemistry) ; Retrosynthetic analysis ; Supramolecular polymers ; Chemistry ; Polymer ; Materials science ; Nanotechnology ; Organic chemistry ; Molecule Silicone and Siloxane Chemistry ; Mesoporous Materials and Catalysis ; Supramolecular Self-Assembly in Materials
Authors: Pál Hansághy | Ferenc Ronkay | Attila Bata
Source: Acta Technica Jaurinensis (article, 2025-07-04)
Field: Materials Science — Materials Chemistry

Investigation of the Structural and Mechanical Properties of PET for the Development of Hydrogen Storage Tank Liner Materials The aim of this study is to investigate the structural and mechanical properties of PET-based materials for potential use as liner materials in high-pressure hydrogen storage tanks. The research focuses on the effect of post-heat treatment, which influences the crystallinity of PET and, consequently, its mechanical behavior. Standardized specimens produced by injection molding were heat treated at 120 °C and 150 °C for different durations (5, 10, 15, and 30 minutes), followed by rapid quenching in ice water to stop the crystallization process. The degree of crystallinity was determined using differential scanning calorimetry (DSC), while mechanical properties were evaluated through tensile testing. According to the results, higher heat treatment temperature significantly increased the crystallinity and improved the tensile strength, while reducing elongation. Based on the findings, the optimization of heat treatment parameters offers an opportunity to fine-tune the properties of PET, and may serve as a basis for future gas barrier and permeability studies. Hydrogen storage ; Materials science ; Hydrogen ; Nuclear engineering ; Composite material ; Forensic engineering ; Waste management ; Mechanical engineering ; Engineering ; Chemistry Hydrogen Storage and Materials ; Spacecraft and Cryogenic Technologies ; Superconducting Materials and Applications
Authors: James Ho | Ankit K. Yadav | Andrzej Gładysiak | Andrew P. Carpenter | Anjali Verma | Matthew A. Cranswick | Adrian Henle | M. A. Subramanian | Joe E. Baio | Kyriakos C. Stylianou
Source: Journal of Materials Chemistry B (article, 2025-11-17)
Field: Chemistry — Inorganic Chemistry

Tuning enantioselective drug adsorption in isoreticular homochiral metal–peptide frameworks through proximity pore interactions Pharmaceutical research emphasizes stereochemistry and the enantioseparation of racemic drugs because different enantiomers can exhibit varying pharmacological and toxicological properties when interacting with the body's metabolic pathways. Metal-organic frameworks (MOFs) are porous adsorbents that can be designed to possess homochirality within their structures, enabling tunable porosity and enantioselective adsorption of racemic drugs. In our study, we present the synthesis of five novel and homochiral Co-L-GG(R) MOFs (where L-GG = glycyl-L(<i>S</i>)-glutamic acid and R = bipyridyl (bipy) pillar ligands). These isoreticular MOFs were synthesized using the ligand extension strategy. This approach allowed us to systematically control the pore sizes of the MOFs, enabling fine-tuning of the enantioselective adsorption of racemic drugs, primarily DL-penicillamine (Pen). Our findings reveal that the pore size greatly influences enantioselective adsorption, where too large or too small pores hinder the proximity-driven dispersive interactions between the drug and the pore surface, resulting in poor enantioselective adsorption of Pen. We achieved an enantiomeric excess (ee) of 60.1% (L over D), increasing to a maximum 76.1% ee using Co-L-GGvinylbipy by tuning proximity interactions in saturated pores. These results were accomplished by controlling the drug saturation within the MOF pores, promoting favorable interactions. Enantioselective synthesis ; Adsorption ; Enantiomer ; Ligand (biochemistry) ; Saturation (graph theory) ; Drug delivery ; Homochirality Metal-Organic Frameworks: Synthesis and Applications ; Mesoporous Materials and Catalysis ; Supramolecular Self-Assembly in Materials
Authors: Yanchuan Zhao | Wei Chen | Jinshan Xu | Hua Zhao | X H Xiao | Guomin Xia
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Rigid π-Conjugation Engineering in Twisted Molecules for Efficient Dual-State Emission and Lipid Droplet Bioimaging Cyan ; Triphenylamine ; Rational design ; Fluorescence ; Molecule ; Aggregation-induced emission ; Anthracene Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Polydiacetylene-based materials and applications
Authors: Yahya El Hammoudani | Aouatif El Abdouni | Khadija Haboubi | M. Elazzouzi | Chaimae Haboubi | Fouad Dimane | Mohamed Salaheddine El Youbi
Source: Environmental Engineering and Management Journal (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

EXPERIMENTAL STUDY OF THE ELECTROCOAGULATION PROCESS: APPLICATION TO THE TREATMENT OF OLIVE MILL WASTEWATER FROM AL-HOCEIMA CITY, MOROCCO Olive Mill production generates a by-product known as olive Mill mill wastewater (OMW), characterized by its high content of phenolic compounds and organic materials, presenting significant environmental hazards if discharged untreated.To address this, Design-Expert 10.0 software was employed in this study to fine-tune the operational conditions, reducing the need for extensive experimentation.The Response Surface Methodology (RSM) was utilized to evaluate the impact of various operational parameters: initial pH, current density, and operation time on the efficacy of removing contaminants such as Chemical Oxygen Demand (COD), Total Suspended Solids (TSS), polyphenols, and coloration.Operating parameters were set within specific ranges: time (0 -30 min), pH (4.5 -10), and current density (0 -40 mA/cm 2 ).The RSM analysis revealed that optimal reduction rates could be achieved at a pH of 6.4 and a current density of 21 mA/cm 2 over a duration of 20 minutes, resulting in reductions of 57% in COD, 67% in TSS, 54% in polyphenols, and 80% in coloration. Electrocoagulation ; Wastewater ; Mill ; Pulp and paper industry ; Process (computing) ; Environmental science ; Sewage treatment ; Waste management ; Engineering ; Environmental engineering ; Computer science ; Mechanical engineering Edible Oils Quality and Analysis
Authors: Alexandra Wittmar | Wilhelm D. Bödeker | Najeeb Hasnain | Ulrich Hagemann | André Olean‐Oliveira | Viktor Čolić | Mathias Ulbricht
Source: Surfaces and Interfaces (article, 2025-05-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Conversion of acrylic/wool fibers to N-doped carbon materials for adsorption and electrochemical oxygen reduction to hydrogen peroxide Pyrolysis cum activation of stabilized acrylic/wool textile waste allows generation of new nitrogen doped porous carbons for applications in wastewater purification by adsorption or in electrocatalysis as alternative to the Pt/C-based catalysts for the oxygen reduction reaction (ORR). It was demonstrated that by the fine tuning of the stabilization and pyrolysis conditions the final porosity of the produced carbons as well as the ratio of pyridinic to graphitic nitrogen can be favourable customized for specific applications. The porous carbon obtained after 1 h stabilization at 260°C under air and pyrolysis for 1 h at 800°C under nitrogen with KOH as activator, although it exhibited only the second largest specific surface area of ∼ 1465 m 2 /g, presented the highest adsorption capacities towards 4-chlorophenol (1000 mg/g) and methylene blue (714 mg/g) from water. The same material exhibited also the best performance in a gas diffusion electrode-based electrochemical cell. With respect to a high electrocatalytic activity of the obtained carbons in the ORR reaction, a positive correlation with the specific surface area was observed suggesting an increased number of active sites with superior electrocatalytic activity. Materials science ; Hydrogen peroxide ; Wool ; Adsorption ; Electrochemistry ; Oxygen ; Doping ; Carbon fibers ; Hydrogen ; Oxygen reduction ; Composite material ; Chemical engineering ; Inorganic chemistry ; Electrode ; Organic chemistry ; Chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: S. Sundararaj | M. Prem Kumar | S. Sanjay | N. Venkatesh
Source: Environmental Progress & Sustainable Energy (article, 2025-12-05)
Field: Materials Science — Biomaterials

Innovative biomass transformation: Harnessing biological marine waste for high‐performance ecofriendly food packaging—Critical review Abstract Growing environmental issues associated with conventional plastic packaging have spurred further research into sustainable biomass‐derived alternatives, particularly underutilized Marine wastes. Highlights show the potential of Marine waste for renewable, high‐performance eco‐friendly food packaging materials. This is the first critical review on the use of marine isolate as feedstock in the production of biodegradable plastics. The review includes a detailed analysis of characterization in terms of physicochemical properties related to a high lignocellulosic nature and its importance as raw materials utilized among various biomass conversion technologies such as thermochemical, biochemical, and hybrid approaches. This review emphasizes the relevance of environmental Marine waste, its transition to biodegradable plastics, composite materials, and edible films boosted by catalytic pyrolysis together with enzymatic hydrolysis or microbial fermentation, causing improvement in their mechanical properties (strength), thermal stability, and ability as a barrier. In a different sense, the review further discusses the employment of nanotechnology together with green chemistry to fine‐tune these conversion processes and functionalities in biopolymeric‐based packaging materials. It critically reviews challenges related to process efficiency, economic viability, and regulatory compliance along with recent technological advancements in the field of biorefinery, as well as future directions for Research and Development. Thus, the review highlights that in addition to Marine waste valorisation, a broader circular bioeconomy approach could significantly support the reduction of environmental impacts through bio‐based and sustainable packaging solutions. Raw material ; Sustainability ; Biomass (ecology) ; Environmental impact assessment ; Process (computing) ; Circular economy ; Applications of nanotechnology ; Biorefinery Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites
Authors: Margherita Miele | Aljŏs̆a Smajíć | Vittorio Pace
Source: Molecules (review, 2025-03-07)
Field: Chemistry — Organic Chemistry

The Versatility of the Roskamp Homologation in Synthesis Modern organic synthesis continues to benefit from the flexibility of α-diazo carbonyl intermediates. In the context of homologation processes, the Roskamp reaction-first introduced in 1989-has become a valuable tool due to its selectivity and mild condition reactions for accessing important synthons amenable to further functionalization as β-keto esters. The fine-tuning of reaction parameters-including the nature of Lewis acids, solvents, and temperature-has enabled the development of catalyzed continuous-flow methodologies, as well as a series of asymmetric variants characterized by high transformation rates, excellent stereocontrol, and formidable chemoselectivity. This review aims to emphasize the attractive features of the Roskamp reaction and its applicability for addressing challenging homologation processes. Synthon ; Chemoselectivity ; Context (archaeology) ; Diazo ; Combinatorial chemistry ; Chemistry ; Flow chemistry ; Organic synthesis ; Flexibility (engineering) ; Surface modification ; Continuous flow ; Lewis acids and bases ; Catalysis ; Biochemical engineering ; Organic chemistry ; Computer science ; Engineering ; Mathematics Cyclopropane Reaction Mechanisms ; Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis
Authors: Jisuk Bang | Seung Hyun Lee | Junhyeong Kim | Johannes Westphäling | Mu‐Hyun Baik
Source: ChemRxiv (preprint, 2025-03-11)
Field: Chemistry — Electrochemistry

Electro-Inductive Effects Control the Yield and Stereoselectivity of Brønsted Acid Catalyzed Reactions The electro-inductive effect offers a novel approach to modulating the chemical properties of molecules, potentially eliminating the need for laborious synthesis of derivatives with varying functional groups. By transmitting voltage-induced charge polarization from an electrode to molecules covalently attached to its surface, this method mimics the inductive effect of functional groups. Proof-of-principle studies with self-assembled monolayers of thiols on gold electrodes highlighted the transformative potential of this approach to reaction control. However, such demonstrations have so far been limited to single-molecule scales. In this study, we show that the electro-inductive effect can fine-tune the catalytic behavior of arylsulfonic acid immobilized on porous carbon electrodes for Brønsted acid-catalyzed organic reactions at millimolar scales. Applying voltages between –0.9 and +0.8 V relative to the open circuit voltage modulated the yield of acid-catalyzed esterification by a factor of ~3. Furthermore, in the intramolecular nucleophilic substitution of an alcohol bound to a chiral carbon, the stereochemical outcome of the carbocyclization was altered by adjusting the applied voltage. These results establish the electro-inductive effect as a viable alternative to functional group modification for controlling catalytic organic reactions at practically relevant scales. Stereoselectivity ; Yield (engineering) ; Catalysis ; Brønsted–Lowry acid–base theory ; Chemistry ; Organic chemistry ; Physics ; Thermodynamics Electrochemical Analysis and Applications ; Inorganic and Organometallic Chemistry