jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nicolas walejewski
Source: Open MIND (preprint, 2026-02-13)
Field: Materials Science — Materials Chemistry

The Frozen Abyss: The Standard Model of Semantic Fluidity in Large Language Models We argue that pre-trained Transformers are best modeled not as learning machines, but as frozen spin glasses. We propose that "intelligence" in large language models (LLMs) is not a sequential computational process, but a critical phenomenon occurring within a static, high-dimensional topology sculpted during training.In this work, we reinterpret in-context learning as a trajectory through a potential energy landscape governed by an effective Hamiltonian. The prompt acts as an external symmetry-breaking field, tilting this landscape so that previously latent minima become global attractors.We further introduce an effective Helmholtz decomposition of the inference dynamics, separating a conservative gradient force that pulls the model toward memorized facts, from a non-conservative solenoidal force driven by asymmetric attention that enables multi-step reasoning and analogical "orbits" in representation space. Finally, we propose a thermodynamic observable, Semantic Susceptibility $\chi_{sem}$, which spikes at the onset of hallucination and functions as an early warning indicator of phase transitions in semantic behavior.The Frozen Manifold: Re-frames LLM inference away from active computation and toward structured relaxation within a disordered energy landscape.Helmholtz Decomposition of Cognition: Formally separates model behavior into a conservative gradient flow ($F_{grad}$) governing literal memorization, and a divergence-free solenoidal flow ($F_{sol}$) governing creative synthesis and cyclic reasoning.Semantic Phase Diagram: Maps the boundaries between Logic Mode (Type I), Creative Mode (Type II), and Spin-Liquid/Hallucination Mode based on prompt constraint strength and entropy.The Melting Point Test: Demonstrates semantic hysteresis, proving that LLMs possess "supercooled" states where they remain trapped in hallucination-prone metastable basins even after context noise is reduced. Inference ; Solenoidal vector field ; Helmholtz free energy ; Soundness ; Computation ; Boundary (topology) ; Linearization ; Context (archaeology) ; Language model Machine Learning in Materials Science ; Language and cultural evolution ; Embodied and Extended Cognition
Authors: Nicolas walejewski
Source: Zenodo (CERN European Organization for Nuclear Research) (preprint, 2026-02-13)
Field: Materials Science — Materials Chemistry

The Frozen Abyss: The Standard Model of Semantic Fluidity in Large Language Models We argue that pre-trained Transformers are best modeled not as learning machines, but as frozen spin glasses. We propose that "intelligence" in large language models (LLMs) is not a sequential computational process, but a critical phenomenon occurring within a static, high-dimensional topology sculpted during training.In this work, we reinterpret in-context learning as a trajectory through a potential energy landscape governed by an effective Hamiltonian. The prompt acts as an external symmetry-breaking field, tilting this landscape so that previously latent minima become global attractors.We further introduce an effective Helmholtz decomposition of the inference dynamics, separating a conservative gradient force that pulls the model toward memorized facts, from a non-conservative solenoidal force driven by asymmetric attention that enables multi-step reasoning and analogical "orbits" in representation space. Finally, we propose a thermodynamic observable, Semantic Susceptibility $\chi_{sem}$, which spikes at the onset of hallucination and functions as an early warning indicator of phase transitions in semantic behavior.The Frozen Manifold: Re-frames LLM inference away from active computation and toward structured relaxation within a disordered energy landscape.Helmholtz Decomposition of Cognition: Formally separates model behavior into a conservative gradient flow ($F_{grad}$) governing literal memorization, and a divergence-free solenoidal flow ($F_{sol}$) governing creative synthesis and cyclic reasoning.Semantic Phase Diagram: Maps the boundaries between Logic Mode (Type I), Creative Mode (Type II), and Spin-Liquid/Hallucination Mode based on prompt constraint strength and entropy.The Melting Point Test: Demonstrates semantic hysteresis, proving that LLMs possess "supercooled" states where they remain trapped in hallucination-prone metastable basins even after context noise is reduced. Inference ; Solenoidal vector field ; Helmholtz free energy ; Soundness ; Computation ; Boundary (topology) ; Linearization ; Context (archaeology) ; Language model Machine Learning in Materials Science ; Language and cultural evolution ; Embodied and Extended Cognition
Authors: Deep Pankajbhai Mehta
Source: arXiv (Cornell University) (preprint, 2026-01-05)
Field: Materials Science — Materials Chemistry

Placement Semantics for Distributed Deep Learning: A Systematic Framework for Analyzing Parallelism Strategies Training large language models requires distributing computation across many accelerators, yet practitioners select parallelism strategies (data, tensor, pipeline, ZeRO) through trial and error because no unified systematic framework predicts their behavior. We introduce placement semantics: each strategy is specified by how it places four training states (parameters, optimizer, gradients, activations) across devices using five modes (replicated, sharded, sharded-with-gather, materialized, offloaded). From placement alone, without implementation details, we derive memory consumption and communication volume. Our predictions match published results exactly: ZeRO-3 uses 8x less memory than data parallelism at 1.5x communication cost, as reported in the original paper. We prove two conditions (gradient integrity, state consistency) are necessary and sufficient for distributed training to match single-device results, and provide composition rules for combining strategies safely. The framework unifies ZeRO Stages 1-3, Fully Sharded Data Parallel (FSDP), tensor parallelism, and pipeline parallelism as instances with different placement choices. Parallelism (grammar) ; Semantics (computer science) ; Pipeline (software) ; Data parallelism ; Computation ; Scheme (mathematics) ; State (computer science) ; Principle of compositionality Machine Learning in Materials Science ; Advanced Neural Network Applications ; Topic Modeling
Authors: Jinkui Zhao | Huixia Feng
Source: ChemistrySelect (article, 2026-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research Progress on the Application of Graphene Aerogel in the Field of Electrochemical Energy Storage ABSTRACT The rise of effective systems of electrochemical energy storage is today a research hotspot in the conditions of transformation of the global energy structure and the large‐scale integration of new energy. Solving the problem of poor conductivity and structural stability in current electrode materials, graphene aerogels have appeared as the best materials to solve the existing technological bottlenecks since they bear considerably good electrical conductivity, extremely large specific surface area, and stable structure. The current paper takes a systematic review of the research advances in the study of graphene aerogels and outlines the preparation methods, including in situ assembly, chemical cross‐linking, the template method, 3D printing technology, and the sustainable synthesis method of biomass, in which such preparation methodologies can affect material microstructure. It is on this foundation that this research study examines the action mechanisms and applications of these materials in supercapacitors, zinc‐air batteries, and lithium‐ion batteries. It offers a deep examination of ways of performance optimization through building composite structures that consist of carbonaceous materials, covalent organic frameworks, and metal compounds. Finally, technical challenges are summarized and future trends forecasted to guide the design of novel, efficient energy storage devices. Graphene ; Electrochemical energy storage ; Aerogel ; Energy storage ; Electrode ; Energy transformation ; Sustainable energy Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Covalent Organic Framework Applications
Authors: Mohammed S. Mohammed | I. S Kovalev | В. А. Платонов | Sougata Santra | Z. M. Wang | G. A. Zyryanov | Valery N. Charushin
Source: Molecules (article, 2026-01-13)
Field: Chemistry — Organic Chemistry

Mechano-Induced Synthesis of Polyethylene Glycols α,ω-DiSubstituted with 4-(PAH)-1H-1,2,3-Triazoles in Presence of In Situ-Generated Bronze Microparticles as Catalyst A method for the mechanochemical CuAAC click reaction (Cu<sup>+</sup>-promoted azido-alkyne cycloaddition) in the presence of bronze powder/copper beads without the use of a pre-introduced catalyst and ligands with greener prospect is presented. A new type of tri-, tetra-, and penta-ethylene glycols (PEGs) α,ω-disubstituted with 4-(PAH)-1<i>H</i>-1,2,3-triazole moieties has been synthesized by means of solvent-free click reaction in the planetary ball-milling in absence of a pre-introduced Cu(I) catalyst. The reaction afforded the above-mentioned compounds at room temperature in as short as 3 h in up to 96% yields and with <i>E</i>-factor values as low as 0.38. For the comparison, some of the key compounds were obtained by the conventional click synthesis in DMF solution. The compounds obtained were synthesized for the first time and can be considered as representative examples of bola-type chemosensors for the detection of electron-deficient species. This work presents a method for catalyzing a click reaction using bronze microparticles that are formed in situ during powder milling. This heterophase catalyst has been shown to be efficient and inexpensive and is suitable for green chemistry methods under solvent-free ball-milling conditions. Catalysis ; Click chemistry ; Bronze ; Polyethylene ; Reaction conditions ; In situ Click Chemistry and Applications ; Crystallography and molecular interactions ; Synthesis and Reactivity of Heterocycles
Authors: Chengyao Kimmy Cao | Zhaoyang Li | Qiuran Wang | Shaoguang Zhang
Source: ChemRxiv (article, 2026-02-19)
Field: Chemistry — Inorganic Chemistry

A Planar N,P-Heteroindeno[1,2-b]fluorene as Phosphine-stabilized Pyrazine Dication Stabilizing oxidized pyrazine motifs in a cationic state within a conjugated scaffold is rare but attractive for redox-responsive molecular materials. We report a planar N,P-heteroindeno[1,2-b]fluorene dication 2 formed by two-electron oxidative cyclization of pyrazine-anchored diphosphine 1. X-ray diffraction analysis shows a centrosymmetric, planar fused pentacyclic framework containing two annulated P-N five-membered rings and a formally "pyrazine dication" unit ligated by two phosphorus centers. Bond metrics and atomic dipole moment-corrected Hirshfeld (ADCH) charges indicate phosphoruscentered oxidation coupled to increased dihydropyrazine-like character within the pyrazine ring. Dication 2 exhibits a near-UV absorption band at 367 nm consistent with TD-DFT-assigned π→π* excitation and a calculated HOMO-LUMO gap of 3.27 eV. Cyclic voltammetry of 2 shows an irreversible reduction wave at-1.92 V vs. Fc +/0 ; nevertheless, chemical reduction using two equivalents of potassium graphite cleanly regenerates 1, consistent with an E-C-(E) sequence. Dication ; Pyrazine ; Cyclic voltammetry ; Covalent bond ; Conjugated system ; Planar ; Cationic polymerization ; Supramolecular chemistry ; Dimer Synthesis and characterization of novel inorganic/organometallic compounds ; Synthesis and Properties of Aromatic Compounds ; Synthesis and Reactivity of Heterocycles
Authors: Ashana Pal | Anuradha Tiwari | Neelam Pal
Source: International Journal of Chemical Studies (article, 2026-04-01)
Field: Materials Science — Biomaterials

A comprehensive review of Polylactic acid: Synthesis techniques, material properties, and modern enhancement approaches Polylactic acid (PLA) as a result of its biodegradability, renewable sources, and adaptability across a variety of industrial sectors, has emerged as one of the biopolymers that has received the greatest attention from researchers and has been embraced by businesses. PLA, which is predominantly derived from agricultural feedstocks such as maize and sugarcane, is an effective and environmentally friendly alternative to traditional plastics that are derived from petroleum. Within the scope of this review article, the synthesis, characterisation, and application potential of PLA are investigated. Particular attention is paid to the structural performance of PLA as well as current developments in property augmentation. The major purpose is to examine the ways in which synthesis processes and material alterations impact the thermal, mechanical, and degrading behaviors of PLA in a variety of applications, particularly in the disciplines of packaging and biomedical sciences. This research relies totally on secondary sources, such as peer-reviewed publications, technical reviews, and open-access scientific literature. Starting with the monomer sources and synthetic approaches, which include ring-opening polymerization (ROP), direct condensation, and developing green synthesis methods such zeolite-catalyzed processes, a theme approach has been used. The impact of stereochemistry, crystallinity, and molecular architecture on the thermal and mechanical characteristics of PLA is addressed in the characterisation section. We also assess the efficacy of several enhancement approaches on PLA's ductility, toughness, and heat resistance, including stereocomplexation, annealing, nucleating agents, and cellulose nanocrystal inclusion. Results show that although ROP is still the most popular method for producing high-performance PLA, more sustainable options and innovations that can be scaled up are starting to make a splash. By incorporating stereocomplexes and nanocomposites, PLA's functional qualities are amplified, rendering it better suited for applications with high demand. Green synthesis scaling, lifespan effect assessment, and property appraisal standardization are some of the next research objectives suggested in the paper's conclusion. To guarantee PLA's wider use in sustainable material markets, these advancements are important. Polylactic acid ; Adaptability ; Scope (computer science) ; Environmentally friendly ; Variety (cybernetics) ; Biocompatible material ; Sustainability biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Microplastics and Plastic Pollution
Authors: Biswajit Panda
Source: ES chemistry and sustainability. (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Solvent Effects on Gold-Catalyzed Organic Transformations Gold catalysis has revolutionized organic synthesis by enabling diverse transformations under mild conditions with exceptional selectivity.The solvent environment plays a pivotal role in modulating the activity, selectivity, and mechanistic pathways of gold-catalyzed reactions.This comprehensive review elucidates the influence of various solvent parameters-polarity, coordination ability, protic/aprotic nature-on gold catalysis.Through detailed examples and case studies from recent literature, the main focus of this article is to highlight the impacts of solvent choice in catalytic efficiency, regioselectivity, stereoselectivity, and reaction mechanism.Emphasis is placed on understanding these effects for rational reaction optimization and design in gold-mediated transformations.Challenges and future directions, including the use of unconventional solvents, are also discussed. Solvent effects ; Organic solvent ; Solvent ; Product (mathematics) ; Process (computing) Catalytic Alkyne Reactions ; Catalytic Processes in Materials Science ; Nanoporous metals and alloys
Authors: Yuehua Chen | Ao Chen | Yue Long | Wenbing Wang
Source: Applied Organometallic Chemistry (article, 2026-02-19)
Field: Chemistry — Organic Chemistry

The Influence of Steric Hindrance and Remote Electronic Effects on the (Co)polymerization Catalyzed by Pyridine‐Imine Nickel(II) Catalysts ABSTRACT This study designed and synthesized a series of aniline with different steric hindrances at the ortho‐position and electron variable substituents on the diphenylmethyl group and synthesized corresponding pyridine ‐ imine ligands and nickel catalysts (Ni1‐Ni9). These nickel catalysts exhibited high activity in ethylene polymerization (up to 17.0 × 10 6 g·mol −1 ·h −1 ), producing polyethylene wax with molecular weights ranging from 5.3 × 10 3 to 12.4 × 10 3 g·mol −1 . It was found that both the ortho‐steric hindrance and remote electron effects in the ligand significantly influenced the polymerization performance. Specifically, reduced steric hindrance and the presence of electron‐withdrawing substituents at the remote position enhanced the ethylene insertion rate, whereas increased steric hindrance improved the thermal stability of the catalysts. Furthermore, these catalysts were effective in the copolymerization of ethylene with 10‐undecylenic acid, yielding polar polyethylene wax with a comonomer incorporation of 0.40 to 1.13 mol% and molecular weights of 5.7 × 10 3 to 7.2 × 10 3 g·mol −1 . Steric effects ; Comonomer ; Catalysis ; Ethylene ; Polymerization ; Electronic effect ; Polyethylene ; Nickel Organometallic Complex Synthesis and Catalysis ; Synthesis and Properties of Aromatic Compounds ; Carbon dioxide utilization in catalysis
Authors: Ufana Riaz | Selina Arrington-Boyd | Rajeev Kumar | Darlene K. Taylor
Source: Solids (article, 2026-03-03)
Field: Materials Science — Materials Chemistry

Controlled ATRP Synthesis of PtBA and PNIPAM for Surface Grafting onto Graphene with Tunable Thermoresponse Enhancing the solubility and processability of graphene remains a critical challenge, limiting its integration into advanced materials systems. In this work, poly(tert-butyl acrylate) (PtBA) and poly(N-isopropyl acrylamide) (PNIPAM) were grafted onto graphene via controlled atom transfer radical polymerization (ATRP) to create well-defined polymer–graphene hybrids with tunable interfacial properties. ATRP enabled the synthesis of PtBA and PNIPAM homopolymers with narrow molecular weight distributions and systematically varied chain lengths (4–18 kDa), allowing direct correlation between polymer architecture and material performance. Notably, the thermos-responsive behavior of PNIPAM was strongly dependent on chain length, highlighting the importance of controlled polymer design. Raman and FTIR spectroscopy confirmed successful grafting and chemical modification of the graphene surface. In addition, pilot studies demonstrate the ATRP synthesis of PtBA-b-PNIPAM block copolymers and their hydrolysis to PAA-b-PNIPAM, providing a platform for future development of multifunctional graphene interfaces. Overall, this study establishes a versatile and precisely controlled route for engineering polymer-grafted graphene with enhanced solubility and tunable functionality, enabling broader applications in smart materials and hybrid nanocomposites. Graphene ; Atom-transfer radical-polymerization ; Copolymer ; Grafting ; Polymer ; Polymerization ; Fourier transform infrared spectroscopy Graphene research and applications ; Block Copolymer Self-Assembly ; Hydrogels: synthesis, properties, applications
Authors: Pengcheng Wu | Ke Wang | Liancheng Hu | Dingguo Xu | Xiaowei Li | Yimin Cai | Ning Liu | Wen Feng | Lihua Yuan
Source: Angewandte Chemie International Edition (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Regulating Both In‐Plane and Out‐Of‐Plane Supramolecular Interactions in COFs for Simultaneously Enhanced Crystallinity and Stability The demand for high-performance applications of covalent organic frameworks (COFs) under harsh conditions drives the need for reaching both outstanding crystallinity and high stability, while these two properties necessitate contradictory structural features and are thus challenging to achieve simultaneously. We herein report a multidimensional supramolecular approach to manipulating both crystallinity and stability of COFs by harnessing in-plane and out-of-plane interactions with greatly enhanced performance in applications. The introduction of triple three-center hydrogen bonds into the linkage enhances in-plane local rigidity and planarity, while embedding electron-withdrawing heteroatoms into the linker mitigates out-of-plane electrostatic repulsion. The integration of the two structural features into a single COF results in profoundly enhanced interlayer π-π stacking interactions, ultimately providing considerably higher crystallinity and stability than those of control COFs, as well as significantly improved performance under harsh conditions, as exemplified by palladium separation from simulated high-level liquid waste. This work establishes a hybrid supramolecular approach to improving both crystallinity and stability of COFs toward prominent applications. Crystallinity ; Stacking ; Supramolecular chemistry ; Heteroatom ; Hydrogen bond ; Covalent bond ; Linker Covalent Organic Framework Applications ; Supramolecular Chemistry and Complexes ; Surface Chemistry and Catalysis
Authors: Norafizah Ahmad Shayuti | Aina Aqila Arman Alim | Siti Fatahiyah Mohamad | Noraziah Mohamad Zin | Nur Hazlin Hazrin-Chong | Rusli Daik
Source: Sains Malaysiana (article, 2026-02-28)
Field: Chemistry — Organic Chemistry

Quaternized Ionic Poly(2-(dimethylamino)ethyl methacrylate) Exhibiting Chain Length and Amphiphilicity Dependent Thermal and Enzymatic Degradation Amphiphilic polymers derived from quaternized 2-(N, N-dimethylamino)ethyl methacrylate (DMAEMA) were synthesized via radical polymerization to achieve a balance between hydrophilic and hydrophobic segments for antibacterial applications. Quaternization with bromoalkane compounds introduced alkyl side chains, thereby enhancing amphiphilicity and enabling tunable physicochemical properties. The polymers obtained exhibited molecular weights ranging from 1600 to 50600 Da, providing a wide distribution suitable for correlating chain length with performance characteristics. Thermogravimetric analysis confirmed that all samples maintained stability up to 400 °C, indicating robust thermal resistance. Enzymatic degradation studies demonstrated time-dependent surface erosion, with pore formation observed on polymer surfaces beginning at day 5, accompanied by progressive weight reduction. Structural and morphological analyses were performed using Fourier-transform infrared spectroscopy (FTIR), which verified successful functional group modification; meanwhile, scanning electron microscopy (SEM) showed distinct topographical changes associated with amphiphilic behavior and biodegradability of the polymer. Collectively, the findings highlight the successful design of amphiphilic DMAEMA-based polymers with promising thermal stability, controlled degradability, and structural versatility, underscoring their potential utility in antibacterial material development. Thermogravimetric analysis ; Amphiphile ; Polymer ; Thermal stability ; Alkyl ; Polymerization ; Methacrylate ; Ionic liquid Antimicrobial agents and applications ; biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization