jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gábor V. Horváth | Andor Körmöczi | T. Szörényi | Zsolt Geretovszky
Source: The International Journal of Advanced Manufacturing Technology (article, 2023-12-14)
Field: Materials Science — Materials Chemistry

Improvement of electrical and mechanical properties of laser welded lap joints via dimensional optimization Abstract With the proliferation of electric drivetrains, the development and optimization of joining techniques for the fabrication of battery packs became a prime manufacturing topic. Decreasing the electrical resistance and increasing the mechanical strength of the welds at the individual cell level are of great importance not only for productivity and efficiency but also for safety and sustainability purposes. Lasers offer an advanced, highly automatable solution for battery cell joining. Usually, the optimization focuses on the laser parameters or the scanning speed. However, the most widespread battery welding geometry, the so-called lap geometry, allows alternative possibilities for joint property optimization. The novelty of our approach is that we focus on systematic experimental investigation of the effects of dimensional parameters and the layout of the weld pattern. Systematic experiments reveal that the shape and size of the weld area have substantial effect on the properties of the laser welded joint. Our results prove that a rather substantial gain can be achieved in both the electrical and mechanical properties when the weld consists of at least two parallel bead segments. We also show that it is beneficial by both means if the segments have the greatest individual length and placed apart at the maximum feasible distance. The orientation of the straight segments affects the mechanical and electrical behavior differently: strongest welds consist of weld segments oriented in parallel, while the smallest resistance can be achieved using segments oriented perpendicular to the direction of current flow, respectively. Welding ; Perpendicular ; Mechanical engineering ; Materials science ; Battery (electricity) ; Structural engineering ; Engineering ; Power (physics) ; Geometry ; Mathematics Corrosion Behavior and Inhibition ; Welding Techniques and Residual Stresses ; Non-Destructive Testing Techniques
Authors: Viet Hung Ho | Duc Tam Ho | Weon Ho Shin | Sung Youb Kim
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene Using molecular statics simulations, we specifically focus on investigating the negative Poisson's ratio of the monolayer, few-layer, van der Waals, and ribbon penta-graphene. As a result, we provide evidence to show that the Poisson's ratio is the combination of bond stretching and angle rotating mechanism. The auxeticity of monolayer penta-graphene is due to the dominance of bond stretching. However, the significant effect of the angle rotating mechanism causes the enhancement of the in-plane Poisson's ratio of few-layer penta-graphene. Furthermore, the elongation of interlayer bonds results in a negative out-of-plane Poisson's ratio in few-layer penta-graphene. The strong dependence of Poisson's ratio on stacking configuration and number of layers was found. We also show that the van der Waals interaction slightly enhances the auxeticity of heterostructure penta-graphene. Finally, we discuss the significant effects of warped edges on the auxeticity of penta-graphene ribbons. Ribbon ; Monolayer ; Heterojunction ; Graphene ; Materials science ; Layer (electronics) ; Condensed matter physics ; Nanotechnology ; Composite material ; Optoelectronics ; Physics Graphene research and applications ; 2D Materials and Applications ; Thermal properties of materials
Authors: Michael J. Moran | Michael W. Gaultois | Vladimir V. Gusev | Matthew J. Rosseinsky
Source: Digital Discovery (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Site-Net: using global self-attention and real-space supercells to capture long-range interactions in crystal structures Site-Net is a transformer architecture that models the periodic crystal structures of inorganic materials as a labelled point set of atoms and relies entirely on global self-attention and geometric information to guide learning. Net (polyhedron) ; Architecture ; Point (geometry) ; Transformer ; Space (punctuation) ; Computer science ; Crystal (programming language) ; Geometry ; Mathematics ; Engineering ; Geography ; Electrical engineering Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Catalysis and Oxidation Reactions
Authors: Pan Huang | Haolan Tao | Honglai Liu | Cheng Lian
Source: AIChE Journal (article, 2023-12-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Accelerating charging dynamics using self‐driven optimizing porous structures Abstract Relating the complex structures of electrodes to their charging dynamics is crucial for optimizing supercapacitors, which remains an experimental and theoretical challenge. Here, we construct a pore network model (PNM) that can be downward‐transformed into a well‐known transmission‐line model and a stack‐electrode model to describe the disordered porous structure of carbon‐based electrodes. A mathematical expression is derived using an equivalent circuit model of the PNM to quantify the relaxation times of the potential and concentration. The expression is then verified using numerical solutions based on the simplified Poisson–Nernst–Planck equations and experimental data. The structure of the PNM for experimental verification is directly extracted from a porous electrode reconstructed using a scanning electron microscopic image. A self‐driven optimization framework is proposed by coupling the derived expression with a genetic algorithm to generate an optimal porous structure that can be used to investigate the changing dynamics of the electrode. Our framework provides a general image–structure–performance optimization platform for understanding and accelerating charging dynamics in porous electrodes. Stack (abstract data type) ; Coupling (piping) ; Electrode ; Porosity ; Relaxation (psychology) ; Expression (computer science) ; Biological system ; Topology (electrical circuits) ; Computer science ; Materials science ; Physics ; Engineering ; Electrical engineering Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Koki Ikemoto | Daiya Nagata | Taisuke Matsuno | Hiroyuki Isobe
Source: Chemistry - An Asian Journal (article, 2023-03-09)
Field: Chemistry — Organic Chemistry

Concise Synthesis of Molecular Hyperboloids by Oligomeric Macrocyclization of Octagonal Molecules Molecular hyperboloids were designed and synthesized. The synthesis was achieved by development of oligomeric macrocyclization of an octagonal molecule with a saddle shape. The saddle-shaped molecule, that is, [8]cyclo-meta-phenylene ([8]CMP), was decorated with two linkers for the oligomeric macrocyclization and was synthetically assembled by Ni-mediated Yamamoto coupling. Three congeners of the molecular hyperboloids (2mer-4mer) were obtained, and 2mer and 3mer were subjected to X-ray crystallographic analysis. Crystal structures revealed nanometer-sized hyperboloidal structures with 96π and 144π electrons, which also possessed nanopores on the curved molecular structures. Structures of [8]CMP cores of the molecular hyperboloids were compared with those of saddle-shaped phenine [8]circulene with a negative Gauss curvature to confirm their structural resemblance, which suggests further explorations of expanded networks of molecular hyperboloids. Molecule ; Molecular dynamics ; Saddle ; Chemistry ; Crystallography ; Computational chemistry ; Mathematics Synthesis and Properties of Aromatic Compounds ; Supramolecular Chemistry and Complexes ; Surface Chemistry and Catalysis
Authors: Jake D. Selingo | Jacob W. Greenwood | Mary Katherine Andrews | Chirag Patel | Andrew J. Neel | Barbara Pio | Michael Shevlin | Eric M. Phillips | Matthew L. Maddess | Andrew McNally
Source: ChemRxiv (preprint, 2023-10-11)
Field: Chemistry — Inorganic Chemistry

A General Strategy for N–(Hetero)aryl Piperidine Synthesis Using Zincke Imine Intermediates Methods to synthesize diverse collections of substituted piperidines are valuable due to the prevalence of this heterocycle in pharmaceutical compounds. Here, we present a general strategy to access N-(hetero)arylpiperidines using a pyridine ring-opening, ring-closing approach via Zincke imine intermediates. This process generates pyridinium salts from a wide variety of substituted pyridines and (heteroaryl)anilines; hydrogenation reactions and nucleophilic additions then access the N-(hetero)arylpiperidine derivatives. We successfully applied high-throughput experimentation (HTE) using pharmaceutically relevant pyridines and (heteroaryl)anilines as inputs and developed a one-pot process using anilines as nucleophiles in the pyridinium salt-forming processes. This strategy is viable for generating piperidine libraries and applications such as convergent coupling of complex fragments. Piperidine ; Pyridinium ; Nucleophile ; Imine ; Chemistry ; Pyridine ; Ring (chemistry) ; Combinatorial chemistry ; Aryl ; Iminium ; Nucleophilic addition ; Salt (chemistry) ; Organic chemistry ; Catalysis Asymmetric Hydrogenation and Catalysis ; Quinazolinone synthesis and applications ; Chemical Synthesis and Analysis
Authors: Camilla Beneduce | Francesco Sciortino | Petr Šulc | John Russo
Source: ACS Nano (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Engineering Azeotropy to Optimize the Self-Assembly of Colloidal Mixtures The goal of inverse self-assembly is to design interparticle interactions capable of assembling the units into a desired target structure. The effective assembly of complex structures often requires the use of multiple components, each new component increasing the thermodynamic degrees of freedom and, hence, the complexity of the self-assembly pathway. In this work we explore the possibility to use azeotropy, i.e., a special thermodynamic condition where the system behaves effectively as a one-component system, as a way to control the self-assembly of an arbitrary number of components. Exploiting the mass-balance equations, we show how to select patchy particle systems that exhibit azeotropic points along the desired self-assembly pathway. As an example we map the phase diagram of a binary mixture that, by design, fully assembles into cubic (and only cubic) diamond crystal via an azeotropic point. The ability to explicitly include azeotropic points in artificial designs reveals effective pathways for the self-assembly of complex structures. Component (thermodynamics) ; Phase diagram ; Materials science ; Self-assembly ; Binary number ; Azeotrope ; Inverse ; Computer science ; Phase (matter) ; Nanotechnology ; Thermodynamics ; Mathematics ; Chemistry ; Physics ; Geometry Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Material Dynamics and Properties
Authors: Fenglei Fan | Yingxin Li | Peng, Hanchuan | Tieyong Zeng | Fei Wang
Source: arXiv (Cornell University) (preprint, 2023-01-23)
Field: Materials Science — Materials Chemistry

Towards NeuroAI: Introducing Neuronal Diversity into Artificial Neural Networks Throughout history, the development of artificial intelligence, particularly artificial neural networks, has been open to and constantly inspired by the increasingly deepened understanding of the brain, such as the inspiration of neocognitron, which is the pioneering work of convolutional neural networks. Per the motives of the emerging field: NeuroAI, a great amount of neuroscience knowledge can help catalyze the next generation of AI by endowing a network with more powerful capabilities. As we know, the human brain has numerous morphologically and functionally different neurons, while artificial neural networks are almost exclusively built on a single neuron type. In the human brain, neuronal diversity is an enabling factor for all kinds of biological intelligent behaviors. Since an artificial network is a miniature of the human brain, introducing neuronal diversity should be valuable in terms of addressing those essential problems of artificial networks such as efficiency, interpretability, and memory. In this Primer, we first discuss the preliminaries of biological neuronal diversity and the characteristics of information transmission and processing in a biological neuron. Then, we review studies of designing new neurons for artificial networks. Next, we discuss what gains can neuronal diversity bring into artificial networks and exemplary applications in several important fields. Lastly, we discuss the challenges and future directions of neuronal diversity to explore the potential of NeuroAI. Interpretability ; Computer science ; Artificial neural network ; Artificial intelligence ; Diversity (politics) ; Neuroscience ; Biological neural network ; Field (mathematics) ; Nervous system network models ; Cognitive science ; Machine learning ; Recurrent neural network ; Psychology ; Types of artificial neural networks Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Waleed H. El-Garaihy | Amal BaQais | A. I. Alateyah | Mohammed F. Alsharekh | Majed O. Alawad | Mahmoud Shaban | Fahad N. Alsunaydih | Mokhtar Kamel
Source: Applied Sciences (article, 2023-05-20)
Field: Materials Science — Biomaterials

The Impact of ECAP Parameters on the Structural and Mechanical Behavior of Pure Mg: A Combination of Experimental and Machine Learning Approaches Commercial pure Mg specimens were processed through equal channel angular pressing (ECAP) using two dies with die angles of 90° and 120°. Mg billets were processed up to four passes via different route types. Machine learning (ML) techniques were adopted to estimate the ECAP parameters and verify the experimental findings. Several ML techniques were employed to estimate the effect ECAP parameters of pure Mg on microstructural evolution, Vicker’s microhardness (HV), and tensile properties for ECAP billets and their as-annealed (AA) counterparts. Electron back-scatter diffraction (EBSD) was applied to determine the structural evolution and crystallographic texture both prior to and following the ECAP process for the Mg billets. EBSD analysis showed that route Bc is the most effective route in grain refinement, and four passes of route Bc experienced a significant refinement of 86% compared to the AA condition. Furthermore, the crystallographic texture showed that four passes of route Bc produced the most robust texture that was greater than 26.21 times random. ML findings revealed that the grain size demonstrated a strong correlation of −0.67 with rising number of passes, while ϕ affected the grain size strongly with 0.83. When adopting a 90°-die to accumulate the plastic strain up to 4Bc, the subsequent HV was indeed 111% higher than that of the AA equivalent. From ML findings it was clear that the number of passes was the most significant parameter on the Mg HV values, while ECAP channel angle (ϕ) revealed high correlation factor with HV values as well. Furthermore, four passes of route Bc with ϕ = 90° and 120° led to a significant increase of the tensile strength by 44.7%% and 35.7%, respectively, compared to the AA counterpart. ML findings revealed that the tensile strength was affected by the increasing number of passes with a strong correlation of 0.81, while affecting ductility moderately with 0.47. Electron backscatter diffraction ; Materials science ; Indentation hardness ; Texture (cosmology) ; Ultimate tensile strength ; Grain size ; Metallurgy ; Pressing ; Microstructure ; Crystallography ; Composite material ; Artificial intelligence ; Chemistry Magnesium Alloys: Properties and Applications ; Microstructure and mechanical properties ; Aluminum Alloys Composites Properties
Authors: Ming Zhong | Siru Ouyang | Minhao Jiang | Vivian Hu | Yizhu Jiao | Xuan Wang | Jiawei Han
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

ReactIE: Enhancing Chemical Reaction Extraction with Weak Supervision Structured chemical reaction information plays a vital role for chemists engaged in laboratory work and advanced endeavors such as computer-aided drug design. Despite the importance of extracting structured reactions from scientific literature, data annotation for this purpose is cost-prohibitive due to the significant labor required from domain experts. Consequently, the scarcity of sufficient training data poses an obstacle to the progress of related models in this domain. In this paper, we propose ReactIE, which combines two weakly supervised approaches for pre-training. Our method utilizes frequent patterns within the text as linguistic cues to identify specific characteristics of chemical reactions. Additionally, we adopt synthetic data from patent records as distant supervision to incorporate domain knowledge into the model. Experiments demonstrate that ReactIE achieves substantial improvements and outperforms all existing baselines. Computer science ; Annotation ; Obstacle ; Domain (mathematical analysis) ; Scarcity ; Information extraction ; Work (physics) ; Artificial intelligence ; Information retrieval ; Natural language processing ; Data science ; Engineering Machine Learning in Materials Science ; Advanced Text Analysis Techniques ; Computational Drug Discovery Methods
Authors: Jonathan Long | Pascal Retailleau | Juan Xie | Nicolas Bogliotti
Source: Helvetica Chimica Acta (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Steric Bulk‐Dependent Photoresponse of Sulfonamide Azobenzene Ligand in Arene Ruthenium(II) Complexes Abstract A series of sulfonamide azobenzenes bearing alkyl substituents of increasing steric bulk at the position ortho to the N=N bond and their corresponding chloro(hexamethylbenzene)ruthenium(II) complexes were synthesized. The latter bearing mono‐substituted ligands exhibited an exocyclic azo bond under the E configuration, and underwent reversible E → Z photoisomerization upon irradiation with visible light, followed by thermal Z → E back isomerization upon resting in the dark at 20 °C. In contrast, the corresponding 2,6‐dimethyl substituted azobenzene complex, while also exhibiting an exocyclic azo bond, was isolated as the Z‐ isomer and underwent uncommon solvent dependent irreversible photodissociation of azobenzene ligand upon visible light irradiation. Valuable insights into the photophysical and structural properties of these complexes were gained by combination of computational and X‐ray diffraction studies. Chemistry ; Azobenzene ; Steric effects ; Sulfonamide ; Ruthenium ; Ligand (biochemistry) ; Stereochemistry ; Polymer chemistry ; Medicinal chemistry ; Photochemistry ; Organic chemistry ; Molecule ; Catalysis ; Receptor Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions ; Metal complexes synthesis and properties
Authors: Shikun Feng | Yuyan Ni | Yanyan Lan | Zhi-Ming Ma | Wei‐Ying Ma
Source: arXiv (Cornell University) (preprint, 2023-07-20)
Field: Materials Science — Materials Chemistry

Fractional Denoising for 3D Molecular Pre-training Coordinate denoising is a promising 3D molecular pre-training method, which has achieved remarkable performance in various downstream drug discovery tasks. Theoretically, the objective is equivalent to learning the force field, which is revealed helpful for downstream tasks. Nevertheless, there are two challenges for coordinate denoising to learn an effective force field, i.e. low coverage samples and isotropic force field. The underlying reason is that molecular distributions assumed by existing denoising methods fail to capture the anisotropic characteristic of molecules. To tackle these challenges, we propose a novel hybrid noise strategy, including noises on both dihedral angel and coordinate. However, denoising such hybrid noise in a traditional way is no more equivalent to learning the force field. Through theoretical deductions, we find that the problem is caused by the dependency of the input conformation for covariance. To this end, we propose to decouple the two types of noise and design a novel fractional denoising method (Frad), which only denoises the latter coordinate part. In this way, Frad enjoys both the merits of sampling more low-energy structures and the force field equivalence. Extensive experiments show the effectiveness of Frad in molecular representation, with a new state-of-the-art on 9 out of 12 tasks of QM9 and on 7 out of 8 targets of MD17. Noise reduction ; Force field (fiction) ; Computer science ; Noise (video) ; Isotropy ; Field (mathematics) ; Representation (politics) ; Covariance ; Algorithm ; Artificial intelligence ; Mathematics ; Physics ; Pure mathematics Machine Learning in Materials Science ; Spectroscopy Techniques in Biomedical and Chemical Research ; Ultrasonics and Acoustic Wave Propagation
Authors: Sakha Pezhhanfar | Mir Ali Farajzadeh | Seyed Abolfazl Hosseini‐Yazdi | Mohammad Reza Afshar Mogaddam
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

NiGA MOF-based dispersive micro solid phase extraction coupled to temperature-assisted evaporation using low boiling point solvents for the extraction and preconcentration of butylated hydroxytoluene and some phthalate and adipate esters The first-ever attempt to apply nickel gallic acid metal-organic framework (NiGA MOF) in analytical method development was done in this research by the extraction of some plasticizers from aqueous media. The greenness of the method is owing to the use of gallic acid and nickel as safe reagents and water as the safest solvent. Low boiling point solvents were applied as desorption solvents that underwent temperature-assisted evaporation in the preconcentration step. Performing the evaporation using a low-temperature water bath for a short period of time streamlines the preconcentration section. Into the solution of interest enriched with sodium sulfate, a mg amount of NiGA MOF was added alongside vortexing to extract the analytes. Following centrifugation and discarding the supernatant, a μL level of diethyl ether was added onto the analyte-loaded NiGA MOF particles and vortexed. The analyte-enriched diethyl ether phase was transferred into a conical bottom glass test tube and located in a water bath set at the temperature of 35 °C under a laboratory hood. After the evaporation, a μL level of 1,2-dibromoethane was added to the test tube and vortexed to dissolve the analytes from the inner perimeter of the tube. One microliter of the organic phase was injected into a gas chromatograph equipped with flame ionization detection. Appreciable extraction recoveries (61-98%), high enrichment factors (305-490), low limits of detection (0.80-1.74 μg L<sup>-1</sup>) and quantification (2.64-5.74 μg L<sup>-1</sup>), and wide linear ranges (5.74-1000 μg L<sup>-1</sup>) were obtained at the optimum conditions. Butylated hydroxytoluene ; Adipate ; Phthalate ; Extraction (chemistry) ; Boiling point ; Chemistry ; Chromatography ; Solid phase extraction ; Dibutyl phthalate ; Butylated hydroxyanisole ; Organic chemistry ; Antioxidant ; Polymer chemistry Analytical chemistry methods development ; Extraction and Separation Processes ; Analytical Chemistry and Sensors