jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hongyi Gu (12083633) | Hao Ju (13922382) | Kun Chen (131048) | Chang Sun (238617) | Lin Li (28817) | Jiayao Chen (7511912) | Zhen Zhang (86004) | Peng-Fei Cao (1513870)
Source: Figshare (article, 2025-09-05)
Field: Materials Science — Polymers and Plastics

Mechanically Robust Polyvalerolactone Thermosets withDual Recyclability While the incorporation of dynamic covalent bonds (DCBs) in thermosets is widely employed, the materials inevitably downgrade substantially during repetitive physical recycling. Meanwhile, chemical recycling of polymers back to starting monomers often requires significant energy/resource input during the (de/re)polymerization process. To address such a dilemma, we propose a dual-recycling strategy that integrates the advantages of DCBs and chemical recycling by cross-linking chemically recyclable polyesters with DCB-containing cross-linkers. A series of poly(valerolactone) (PVL)-based covalent adaptable networks (CANs) were constructed featuring a functionalized PVL backbone and dynamic boronic-ester-containing cross-linkers to enable simultaneous physical and chemical recyclability. Through fine-tuning the balance between crystallinity and cross-linking density, the CANs exhibited outstanding mechanical properties, including a tensile strength up to 17.7 MPa and an elongation at a break of 1164%. Owing to the dynamic exchange characteristic of boronic esters, the CANs retained nearly identical performance to the original samples after five cycles of physical recycling. Furthermore, the CANs could undergo catalytically assisted chemical recycling with Sn(Oct)<sub>2</sub>, allowing the recovery of starting monomer. This work provided a valuable approach for the development of dual-recyclable high-performance polymer networks as a potential solution to the current challenges in thermosets recycling. Thermosetting polymer ; Polymer ; Monomer ; Polyester ; Covalent bond ; Ultimate tensile strength ; Sizing ; Chemical resistance Polymer composites and self-healing ; Carbon dioxide utilization in catalysis ; Hydrogels: synthesis, properties, applications
Authors: Ziping Cao | Xuteng Lang | Xin Meng | Xiaohan Zheng | Jian Tang | Ensheng Zhang | Yuan-Chun He | Xiaoxiang Zhang
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Organic Chemistry

Tuning Charge Transfer Pathways Through Chiral Binaphthyl Structural Engineering: Molecular Design and Versatile Applications Luminescence ; Charge (physics) ; Excited state ; Electron transfer ; Aggregation-induced emission ; Molecular engineering ; Photoluminescence Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Magnetism in coordination complexes
Authors: Peiwen Liu | S.-L. Zhang | Yuhua Wang
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Preparation of Sm2Fe17 and high-performance Sm2Fe17Nx via direct diffusion method Nitriding ; Coercivity ; Alloy ; Diffusion ; Raw material ; Phase (matter) ; Remanence Magnetic Properties of Alloys ; Magnetic Properties and Applications ; Magnetic properties of thin films
Authors: Ziping Cao | Xuteng Lang | Xin Meng | Xiaohan Zheng | Jianxin Tang | Ensheng Zhang | Yuan‐Chun He | Xiaoxiang Zhang
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Organic Chemistry

Tuning Charge Transfer Pathways Through Chiral Binaphthyl Structural Engineering: Molecular Design and Versatile Applications Charge (physics) ; Molecular engineering ; Chirality (physics) ; Nanotechnology ; Materials science ; Chemical physics ; Chemistry ; Physics ; Chiral symmetry ; Quantum mechanics Synthesis and Properties of Aromatic Compounds ; DNA and Nucleic Acid Chemistry ; Molecular Sensors and Ion Detection
Authors: Ji-Yuan Xing (7271120) | Sheng Li (107261) | Bo Liu (127343) | Hong Liu (50694) | You-Liang Zhu (1611487)
Source: Figshare (article, 2025-06-12)
Field: Chemistry — Organic Chemistry

Polymerization-InducedSelf-Assembly for ModulatingAssembly Pathways and Microstructures of Amphiphilic Gradient CopolymerNanoparticles Polymerization-induced self-assembly (PISA) offers a versatile platform for designing polymeric nanoparticles. Amphiphilic gradient copolymers, characterized by a gradual transition from hydrophilic to hydrophobic segments, exhibit reduced interfacial tension and enhanced stimulus responsiveness. However, the interplay between polymerization and self-assembly in PISA, influenced by the monomer feed ratio and reactivity, remains ambiguous. Herein, we employ coarse-grained simulations to investigate the role of the effective polymerization bias between monomers. Our results reveal that the relative monomer reactivity plays a key role in determining both the copolymer sequence and the vesicle formation pathway. At low reactivity differences, comparable monomer reactivities facilitate a cooperative polymerization-assembly process that produces numerous small spherical assemblies, which subsequently merge and reorganize into vesicles. In contrast, high reactivity asymmetry favors the formation of anisotropic worm-like micelles that progressively fuse, bend, and enclose into vesicular structures. Microstructural analysis further shows that gradient copolymer vesicles possess internal cavities larger than those formed from block copolymers. These insights provide guidance for tailoring vesicle formation pathways and fine-tuning microstructures for potential applications in drug delivery and materials science. Copolymer ; Amphiphile ; Monomer ; Micelle ; Polymerization ; Vesicle ; Self-assembly Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly ; Polydiacetylene-based materials and applications
Authors: Jason P. Holland | Cesare Berton
Source: Zenodo (CERN European Organization for Nuclear Research) (preprint, 2025-03-11)
Field: Chemistry — Organic Chemistry

Preprint of the article Light-induced chemistry for protein functionalisation Derivatising biomolecules like monoclonal antibodies with drugs or imaging agents, whilst preserving their bioactivity, is a challenging task. Protein functionalisation ideally requires methods that operate under mild conditions, are rapid, efficient (high yielding), chemoselective or site-specific, and importantly, non-denaturing. A broad collection of thermally mediated reagents for direct labelling using protein-based reactivity, or bioorthogonal strategies, has been developed, but arguably the most exciting opportunities lie in the application of photochemistry to create new covalent bioconjugate bonds. With current chemical methods for auxochromic tuning of the spectral features of photoactive groups, and with cheap, high-powered light-emitting diodes with precise emission properties, it has never been easier to explore the use of light-induced chemistry for making protein-based bioactive molecules. In biomedicine, the nature of the covalent bond to the protein can have a dramatic impact on the physicochemical properties and performance of the protein-conjugate. Photochemical methods provide access to new types of covalent linkages on protein with the potential to fine-tune biological interactions, leading to improvements in target uptake, binding specificity, metabolic processing, and washout kinetics in vivo. This perspective/review highlights recent advances in the development of photoactive reagents for protein labelling. We also discuss the experimental conditions and critical requirements to implement light-induced synthesis of functionalised protein-conjugates in aqueous media effectively. Bioconjugation ; Bioorthogonal chemistry ; Covalent bond ; Biomolecule ; Aqueous medium ; Chemical biology ; Reagent Click Chemistry and Applications ; Photochromic and Fluorescence Chemistry ; Photopolymerization techniques and applications
Authors: Zhaohui Shi | Jianyun Li | Wen Li | Yunling Liu
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Microsize Regulation and Scalable Synthesis of Two Isoreticular Fluorinated Mofs for Ethylene Purification and Mto Products Separation Scalability ; Ethylene ; Separation (statistics) ; Chemistry ; Chemical engineering ; Combinatorial chemistry ; Materials science ; Catalysis ; Organic chemistry ; Computer science ; Engineering ; Operating system Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Membrane Separation and Gas Transport
Authors: Yili Shen | Yijun Tian | Cheng‐Wei Ju | Olaf Wiest | Xiangliang Zhang
Source:  (article, 2025-11-07)
Field: Materials Science — Materials Chemistry

Towards Few-shot Chemical Reaction Outcome Prediction Accurate chemical reaction prediction is essential for drug discovery and synthetic planning. However, this task becomes particularly challenging in low-data scenarios, where novel reaction types lack sufficient training examples. To address this challenge, we propose FewRxn, a novel model-agnostic few-shot reaction prediction framework that enables rapid adaptation to unseen reaction types using only a few training samples. FewRxn integrates several key innovations, including segmentation masks for enhanced reactant representation, fingerprint embeddings for richer molecular context, and task-aware meta-learning for effective knowledge transfer. Through extensive evaluations, FewRxn achieves state-of-the-art accuracy in few-shot settings, significantly outperforming traditional fine-tuning methods. Additionally, our work provides insights into the impact of molecular representations on reaction knowledge transfer, demonstrating that knowledge captured under molecular graph-based formulation consistently outperforms those learned in forms of SMILES generation in few-shot learning. Task (project management) ; Key (lock) ; Training set ; Outcome (game theory) ; Adaptation (eye) ; Segmentation ; Fingerprint (computing) ; Drug discovery Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Graph Neural Networks
Authors: Alex S. Loch | Иванов Михаил | Simona Bianco | Dipankar Ghosh | Massimo Vassalli | Andrew J. Smith | Dave J. Adams
Source: ChemRxiv (preprint, 2025-02-19)
Field: Chemistry — Organic Chemistry

A Supramolecular Benzophenone-Based Photoinitiator for Spatially-Resolved Polymerization Benzophenone-based materials remain widely used as photoinitiators for ultraviolet light-induced free radical polymerizations. Traditionally, polymerization is spatially controlled using top-down techniques such as photomasks, which produce well-defined polymeric films. In contrast, we present an alternative method for controlling polymerization by employing supramolecular materials to localize the photoinitiator. This approach uses benzophenone-functionalized dipeptides that are specifically tuned to enable supramolecular gel noodle formation, which act as structural templates. We show that polymerization of acrylate monomers around the noodles can increase the Young’s modulus by up to two orders of magnitude and produce mechanically robust structures that can be handled. The self-assembly of the supramolecular photoinitiators is also explored using viscosity and SAXS measurements, providing an understanding of why only 4BPAcFF successfully form gel noodles. Our method offers a simple yet effective technique for localizing polymerisation, enabling fine-tuning of mechanical properties and the fabrication of intricate designs such as hollow-core structures. Photoinitiator ; Benzophenone ; Polymerization ; Supramolecular chemistry ; Photochemistry ; Polymer chemistry ; Materials science ; Chemistry ; Chemical engineering ; Polymer ; Organic chemistry ; Monomer ; Molecule ; Engineering Photopolymerization techniques and applications
Authors: Judit Oliver-Meseguer (1576384) | Antonio Leyva-Pérez (1530859)
Source: Figshare (article, 2025-05-20)
Field: Chemistry — Inorganic Chemistry

CounterbalancingCations in Ru(III)–Zeolitesto Fine-Tune the Catalytic Activity during the Dehydrogenative AerobicImination of Benzyl Alcohols The dehydrogenative imination of alcohols is an attractive reaction in organic synthesis that circumvents the use of unstable aldehyde intermediates and gives access to a variety of amine derivate products. However, most of the protocols reported so far employ soluble metal complex catalysts, which often allow a fine-tuned control of the reactivity through the ligand–metal interactions but lack any recoverability at the end of the reaction. Here, we show that RuCl<sub>3</sub> exchanged into commercially available Y and X zeolites (faujasites) acts as a heterogeneous, reusable catalyst for the imination of benzyl alcohols under air. The alkaline counterbalancing cations naturally present in the Ru<sup>3+</sup>–faujasite framework (ranging from H<sup>+</sup> to Cs<sup>+</sup>) finely control the catalytic activity of the Ru­(III) site during the reaction, thereby combining the benefits of a simple, recoverable solid catalyst with finely tuned reactivity. Catalysis ; Aldehyde ; Reactivity (psychology) ; Amine gas treating ; Transition metal ; Metal Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Organometallic Complex Synthesis and Catalysis
Authors: Lovisa Dybeck | Morgane Baudoin | Luke R. Odell
Source: European Journal of Organic Chemistry (article, 2025-06-19)
Field: Chemistry — Organic Chemistry

A Multicomponent <i>aza</i>‐Prins Strategy for the Diastereoselective Synthesis of Piperidine‐Fused Dihydroquinazolinones Dihydroquinazolinones (DHQs) and piperidines are widely acknowledged as privileged structures and are of significant interest for the development of new drug candidates. Herein, a novel aza ‐Prins strategy is presented for the synthesis of piperidine‐fused DHQs through a domino multicomponent reaction. Homoallylic ammonium halide salts are found to react with bifunctional aldehydes under acidic conditions to give halide‐substituted fused piperidines in a diastereoselective fashion. The reaction can be extended to the incorporation of alcohol nucleophiles via fine tuning of the reaction conditions. Finally, the utility of the substituted compounds is demonstrated by performing a variety of functionalization reactions on the scaffold. Chemistry ; Piperidine ; Prins reaction ; Organic chemistry ; Stereochemistry ; Combinatorial chemistry ; Catalysis Quinazolinone synthesis and applications ; Multicomponent Synthesis of Heterocycles ; Chemical Synthesis and Analysis
Authors: J. Li | Weida Wang | Qinggang Zhang | Junxian Li | Di Zhang | C. Zheng | Shufei Zhang | Xiao-Yong Wei | Qing Li
Source: ArXiv.org (preprint, 2025-08-11)
Field: Materials Science — Materials Chemistry

Mol-R1: Towards Explicit Long-CoT Reasoning in Molecule Discovery Large language models (LLMs), especially Explicit Long Chain-of-Thought (CoT) reasoning models like DeepSeek-R1 and QWQ, have demonstrated powerful reasoning capabilities, achieving impressive performance in commonsense reasoning and mathematical inference. Despite their effectiveness, Long-CoT reasoning models are often criticized for their limited ability and low efficiency in knowledge-intensive domains such as molecule discovery. Success in this field requires a precise understanding of domain knowledge, including molecular structures and chemical principles, which is challenging due to the inherent complexity of molecular data and the scarcity of high-quality expert annotations. To bridge this gap, we introduce Mol-R1, a novel framework designed to improve explainability and reasoning performance of R1-like Explicit Long-CoT reasoning LLMs in text-based molecule generation. Our approach begins with a high-quality reasoning dataset curated through Prior Regulation via In-context Distillation (PRID), a dedicated distillation strategy to effectively generate paired reasoning traces guided by prior regulations. Building upon this, we introduce MoIA, Molecular Iterative Adaptation, a sophisticated training strategy that iteratively combines Supervised Fine-tuning (SFT) with Reinforced Policy Optimization (RPO), tailored to boost the reasoning performance of R1-like reasoning models for molecule discovery. Finally, we examine the performance of Mol-R1 in the text-based molecule reasoning generation task, showing superior performance against existing baselines. Commonsense reasoning ; Reasoning system ; Qualitative reasoning ; Opportunistic reasoning ; Automated reasoning ; Deductive reasoning ; Non-monotonic logic ; Domain (mathematical analysis) ; Model-based reasoning Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Graph Neural Networks
Authors: Jiang Peng (474699) | Jieting He (7624172)
Source: Figshare (article, 2025-09-08)
Field: Chemistry — Physical and Theoretical Chemistry

Alkyl Substitution Strategy for Tuning MechanicalDeformability and Photomechanical Behavior in Organic Crystals Achieving tunable mechanical deformation and photobending behavior in organic crystals through simple molecular modification remains a key challenge. Herein, we report a series of structurally analogous acylhydrazone derivatives bearing various alkyl substituents (methyl to <i>tert</i>-butyl) at the para-position of the phenyl ring to systematically investigate how substitution modulates crystal properties. The unsubstituted crystal (<b>BPH</b>) shows weak mechanical deformation and photobending. The methyl-substituted <b>MBPH</b> is brittle but still photoresponsive. Remarkably, introducing an ethyl (<b>EBPH</b>) or butyl group (<b>BBPH</b>) significantly enhances both the mechanical deformability and the photobending performance. Crystals with propyl (<b>PBPH</b>) and isopropyl (<i>i</i><b>-PBPH</b>) exhibit slightly improved mechanical deformation compared to <b>BPH</b>, while the bulky <i>tert</i>-butyl group in <i>t</i><b>-BBPH</b> induces plastic deformability with light-driven motion. Structural analysis reveals that peripheral alkyl substitution on the phenyl ring influences intermolecular interactions and packing arrangements, providing a molecular-level handle to tailor the deformability and photoactuation. This study presents a generalizable alkyl substitution strategy to fine-tune the mechanical and photomechanical properties of organic crystals, offering valuable insights into the design of next-generation flexible and responsive crystalline materials. Alkyl ; Isopropyl ; Crystal (programming language) ; Deformation (meteorology) ; Ring (chemistry) ; Intermolecular force ; Substitution (logic) Crystallography and molecular interactions ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Maria Cristina Cassani | Francesca Bonvicini | Maria Francesca Di Filippo | Barbara Ballarin | Silvia Panzavolta | Valentina Di Matteo
Source: Journal of Functional Biomaterials (article, 2025-11-28)
Field: Chemistry — Inorganic Chemistry

Encapsulation of Snail Slime in Metal–Organic Framework ZIF-8 The literature consistently identifies Zeolitic Imidazolate Framework-8 (ZIF-8) as an excellent material for on-demand drug delivery. Its appeal results from its superior loading capacity, inherent stability within physiological environments, and the ability to fine-tune its drug release kinetics. In this work, we investigated the encapsulation of snail slime extracted from <i>Cornu aspersum</i> mucus into ZIF-8. PXRD, SEM microscopy, ATR-FTIR spectroscopy, and fluorescence microscopy were used for a detailed characterization of the nanoparticles. The antibacterial potential of the ZIF-8-based biocomposite was assayed in vitro against <i>Staphylococcus epidermidis</i>. Overall, the results indicate that encapsulating the snail slime within ZIF-8 enhances its antibacterial activity, yielding a potent antimicrobial material. Snail ; Antimicrobial ; Biocomposite ; Antibacterial activity ; Encapsulation (networking) ; Mucus ; Nanobiotechnology ; In vitro Metal-Organic Frameworks: Synthesis and Applications ; Calcium Carbonate Crystallization and Inhibition ; Microbial Applications in Construction Materials
Authors: Philipp Spieß | Atang S. Peloewetse | Antonia Profyllidou | Samantha L. Kraus | Nicolò Santarelli | Takeshi Fukuyama | Jeffrey T. Kohrt | Caroline A. Blakemore | Christina G. Na | Richmond Sarpong | Scott W. Bagley
Source: Journal of the American Chemical Society (article, 2025-12-02)
Field: Chemistry — Organic Chemistry

Annulative Skeletal Diversification of Pyrimidines to Expanded Heteroaromatic Space Single-atom skeletal editing has recently emerged as a powerful strategy for the direct diversification of the heterocyclic cores of various compounds. Yet, methods that enable monocycle-to-bicycle transformations that involve core atom changes remain scarce. Herein, we report a two-step, one-pot protocol that converts pyrimidines into 7-azaindazoles and pyrazolo[1,5-<i>a</i>]pyrimidines, two privileged scaffolds in medicinal chemistry. Fine-tuning the reaction parameters enables chemodivergent control, allowing selective access to either framework, with the pyrimidine scope including pharmaceutical drug molecules. Moreover, the strategy has been extended to afford differently substituted pyrimidines, partially saturated fused skeletons, and quinoline derivatives. Access to this broad, expanded, heteroaromatic space underscores the potential for heterocyclic diversification using this approach. Diversification (marketing strategy) ; Chemical space ; Quinoline ; Pyrimidine ; Scope (computer science) ; Space (punctuation) Radical Photochemical Reactions ; Chemical Synthesis and Analysis ; Click Chemistry and Applications
Authors: Ehsan Rashidniyaghi | Mohammad Khavani | Carlie Coerver | Ruibin Liang | Raheleh Ravanfar
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-11-12)
Field: Chemistry — Inorganic Chemistry

Mechanistic Understanding of Protein–MOF Integration through Surfactant-Driven Interfacial Design Integration of proteins into metal-organic frameworks (Protein@MOF) represents an effective method for protein stabilization, with rising demand across material and biomedical sciences. However, the molecular mechanism of protein-MOF interactions remains unsettled due to challenges in developing a general platform to systematically investigate such interactions, hindering improvements in their chemical and physical properties. Here, we develop a surfactant-guided strategy to modulate the assembly of protein@MOF through interfacial design. We discovered that the interfacial environment between proteins and MOFs is the primary factor determining encapsulation efficiency, structural retention, and functional performance. Lipid-based non-ionic surfactants such as glycerol monooleate (GMO) increase the protein's solvent-accessible surface area (SASA), suggesting partial remodeling of the protein surface and hydration shell. GMO at the interface of protein@MOF results in a 20% improvement in protein encapsulation and a 30% increase in MOF growth rate. All-atom molecular dynamics simulations reveal domain-specific interactions between GMO and flexible surface residues on protein in a concentration-dependent manner, involving both electrostatic and hydrophobic contacts. This work offers new molecular insights into how surfactant-driven interfacial design fine-tunes the stability of protein@MOF, laying the foundation for robust alternatives to lipid nanodiscs for membrane protein stabilization, and protein-based platforms for drug-delivery, biocatalysis, and biosensing. Molecular dynamics ; Encapsulation (networking) ; Surface protein ; Protein stability ; Protein engineering ; Protein–protein interaction ; Electrostatics Metal-Organic Frameworks: Synthesis and Applications ; Polymer Surface Interaction Studies ; Supramolecular Self-Assembly in Materials