jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kerstin Kläser | Błażej Banaszewski | Samuel Maddrell-Mander | Callum McLean | Luis T. Díaz Müller | Ali Parviz | Shenyang Huang | Andrew Fitzgibbon
Source: arXiv (Cornell University) (preprint, 2024-04-23)
Field: Materials Science — Materials Chemistry

$\texttt{MiniMol}$: A Parameter-Efficient Foundation Model for Molecular Learning In biological tasks, data is rarely plentiful as it is generated from hard-to-gather measurements. Therefore, pre-training foundation models on large quantities of available data and then transfer to low-data downstream tasks is a promising direction. However, how to design effective foundation models for molecular learning remains an open question, with existing approaches typically focusing on models with large parameter capacities. In this work, we propose $\texttt{MiniMol}$, a foundational model for molecular learning with 10 million parameters. $\texttt{MiniMol}$ is pre-trained on a mix of roughly 3300 sparsely defined graph- and node-level tasks of both quantum and biological nature. The pre-training dataset includes approximately 6 million molecules and 500 million labels. To demonstrate the generalizability of $\texttt{MiniMol}$ across tasks, we evaluate it on downstream tasks from the Therapeutic Data Commons (TDC) ADMET group showing significant improvements over the prior state-of-the-art foundation model across 17 tasks. $\texttt{MiniMol}$ will be a public and open-sourced model for future research. Foundation (evidence) ; Computer science ; Mathematical economics ; Statistical physics ; Mathematics education ; Physics ; Mathematics ; Political science ; Law Machine Learning in Materials Science ; Machine Learning in Bioinformatics ; Computational Drug Discovery Methods
Authors: Anupam | Shyam L. Gupta | Vipan Kumar | Sumit Kumar | Sanjay Panwar | Diwaker
Source: arXiv (Cornell University) (preprint, 2024-06-08)
Field: Materials Science — Materials Chemistry

First-principle screening of structural, electronic and hydrogen storage properties of Vanadium based hydride perovskites XVH$_3$ (X = Li, K) V-based XVH$_3$ (X = Li,K) hydrides perovskites are investigated for their hydrogen storage capacity using the WIEN2K code. To verify the stability of these hydrides, first-principles investigations are employed to examine their structural, electronic and hydrogen storage properties. According to structural studies these compositions hydrides are stable and part of the cubic space group (221 Pm-3m). We have examined many aspects of these compositions throughout, using the PBE-GGA exchange correlation potential. We obtained the energy versus volume curve and found the stable phase and structural parameter of these hydrides using equation of state given by Birch-Murnaghan's. These hydrides thermodynamic stability is expressed in terms of their gravimetric hydrogen storage capacity.The goal of this study is to compute the standard enthalpy of formation and thermal desorption to ascertain the stability of these hydrides. Based on band structure and density of state plots it is found that these compositions are metallic in nature. The study presents a preliminary theoretical approach for hydrogen storage applications of thermoelectric compositions, revealing their strong thermoelectric responses and potential for green energy sources. Vanadium ; Hydride ; Hydrogen storage ; Materials science ; Hydrogen ; Inorganic chemistry ; Crystallography ; Chemistry ; Metallurgy ; Metal ; Organic chemistry Hydrogen Storage and Materials ; Nuclear Materials and Properties ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Yuan-Hao Liao | Jijun Zeng | Zhiqiang Yang | Sheng Han | Bo Zhao | Yu An | Xiaobo Tang | Tao Yu | Wei Zhang | Jian Lv
Source: Research Square (preprint, 2024-07-04)
Field: Chemistry — Inorganic Chemistry

Design of ionic liquids for HF/HFC-245fa superefficient separation: COSMO-RS selection and process assessment Ionic liquid ; COSMO-RS ; Selection (genetic algorithm) ; Process (computing) ; Separation (statistics) ; Separation process ; Chemical engineering ; Process engineering ; Chemistry ; Materials science ; Computer science ; Chromatography ; Organic chemistry ; Catalysis ; Engineering ; Artificial intelligence ; Machine learning Inorganic Fluorides and Related Compounds ; Phase Equilibria and Thermodynamics ; Ionic liquids properties and applications
Authors: Alexander Lukin | Oğuz Gülseren
Source: Preprints.org (preprint, 2024-02-20)
Field: Materials Science — Materials Chemistry

Unlocking the Hidden Potential of the Data-Driven Nanocarbon Genome: Unleashing Novel Neural Pathways, Elucidating Growth-Property Relationships, and Enabling Inverse Design The swift progress in low-dimensional nanocarbons, specifically in the realm of the authentic one-dimensional carbon chain featuring sp1 hybridization, has unveiled exciting prospects for integrating them into cutting-edge technologies across diverse industries. To fully harness their potential, precise control over the growth process is necessary to obtain desired nanostructure and functionality. However, optimizing properties through traditional approaches has been challenging due to complex interactions. To address this, we implement a focused data-driven strategy for nanocarbon inverse design by leveraging a state-of-the-art data-driven nanocarbon genome approach (NCGA). By uncovering relationships between growth parameters and resultant traits, this serves as an expedient catalyst in engineering nanostructures with tailored attributes. We introduce an extensive array of technological approaches aimed at precisely controlling the growth process. These methods encompass stimulating and precisely adjusting synergistic effects, coordinating atomic vibrations at a collective level through the implementation of multilayer nano-interfaces, harnessing the potential of active screen plasma surface engineering, utilizing nano-patterning and allotropic phase transformations, incorporating heteroatom doping, and effectively directing self-assembly. These aim to unlock nanomaterials' latent potential and reveal novel neural pathways within the data-driven NCGA, enhancing its predictive capabilities. Specifically, triggering self-organization during growth can potentially unlock previously unexplored neural pathways. The data-driven NCGA offers a paradigm shift, accelerating discovery and design of nanocarbons with optimized, application-specific properties. Inverse ; Property (philosophy) ; Computer science ; Nanotechnology ; Computational biology ; Neuroscience ; Biology ; Mathematics ; Materials science Machine Learning in Materials Science
Authors: Pierre Locquet | R. Akilan | Raquel Pereira | Fabienne Grellepois | Jean‐Marc Weibel | Éric Hénon | Emmanuel Riguet | Aurélien Blanc
Source: ChemRxiv (preprint, 2024-09-17)
Field: Chemistry — Organic Chemistry

Unlocking the Aromatic Cope Rearrangement with Gold(I) Catalysis The Aromatic Cope Rearrangement (ArCopeR) is a highly challenging chemical reaction under thermal conditions, primarily attributed to the loss of aromaticity during the initial [3,3]-sigmatropic step of the process. Such rare transformation typically requires high temperatures and specially engineered 1,5-hexadiene scaffolds, making it impractical for straightforward synthesis of new molecules. Here, we demonstrated that gold(I) catalysts significantly lower the energetic barriers associated to ArCopeR, enabling the reaction to be carried out at low temperature (rt to 70°C) in dichloroethane or hexafluoroisopropanol with high yields. Specifically, phosphine gold(I) complex ((p-CF3Ph)3PAuOTf) permits for the diastereoselective and divergent aromatic Cope rearrangement from various α-allyl-α'-heteroaromatic γ-lactone or malonate derivatives, while N-heterocyclic carbene gold(I) (IPrAuNTf2) allows the selective dearomatization reaction. Extended quantum mechanics calculations, consistent with experimental observations, reveal that (i) an interweaved transformation occurs instead of the expected ArCope cascade made of formal [3,3]-sigmatropic rearrangement and [1,3]H-shift steps, and that (ii) van der Waals interactions between the catalyst and substrate contribute to the interrupted ArCope process leading to dearomatize products. This study presents the first catalytic and synthetically useful protocol to promote ArCopeR under mild conditions. Catalysis ; Cope rearrangement ; Chemistry ; Stereochemistry ; Organic chemistry Catalytic Alkyne Reactions
Authors: Aleksandar Kondinski | Nadiia I. Gumerova | Anette Rompel
Source: Preprints.org (preprint, 2024-09-02)
Field: Materials Science — Materials Chemistry

Curated Polyoxometalate Formula Dataset Reticular and cluster materials often feature complex formulas, making a comprehensive overview challenging due to the need to consult various resources. While datasets have been collected for metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and zeolites, among others, there remains a gap in systematically organized information for polyoxometalates. This paper introduces a carefully curated dataset of 1984 polyoxometalate (POM) and related cluster metal oxide formula instances, currently connecting over 2,500 POM material instances. These POM instances incorporate 75 different chemical elements, with compositions ranging from binary to octonary element clusters. This dataset not only enhances accessibility to polyoxometalate data but also aims to facilitate further research and development in the study of these complex inorganic compounds. Polyoxometalate ; Computer science ; Information retrieval ; Chemistry ; Biochemistry Polyoxometalates: Synthesis and Applications
Authors: Guiming Liu | Huang Zhao | Jiujie Xu | Bowen Zhang | Tiesong Lin | Peng He
Source: Nanomaterials (article, 2024-05-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Simple and Efficient Synthesis of Ruthenium(III) PEDOT:PSS Complexes for High-Performance Stretchable and Transparent Supercapacitors In the evolving landscape of portable electronics, there is a critical demand for components that meld stretchability with optical transparency, especially in supercapacitors. Traditional materials fall short in harmonizing conductivity, stretchability, transparency, and capacity. Although poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) stands out as an exemplary candidate, further performance enhancements are necessary to meet the demands of practical applications. This study presents an innovative and effective method for enhancing electrochemical properties by homogeneously incorporating Ru(III) into PEDOT:PSS. These Ru(III) PEDOT:PSS complexes are readily synthesized by dipping PEDOT:PSS films in RuCl<sub>3</sub> solution for no longer than one minute, leveraging the high specific capacitance of Ru(III) while minimizing interference with transmittance. The supercapacitor made with this Ru(III) PEDOT:PSS complex demonstrated an areal capacitance of 1.62 mF cm<sup>-2</sup> at a transmittance of 73.5%, which was 155% higher than that of the supercapacitor made with PEDOT:PSS under comparable transparency. Notably, the supercapacitor retained 87.8% of its initial capacitance even under 20% tensile strain across 20,000 cycles. This work presents a blueprint for developing stretchable and transparent supercapacitors, marking a significant stride toward next-generation wearable electronics. PEDOT:PSS ; Supercapacitor ; Materials science ; Capacitance ; Transparency (behavior) ; Nanotechnology ; Transmittance ; Optical transparency ; Optoelectronics ; Layer (electronics) ; Computer science ; Chemistry ; Electrode Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Di Wu | P.F. Wang | Shiming Zhou | Bochun Zhang | Liheng Yu | Xi Chen | Xu Wang | Zhengyang Zhou | Yang Wang | Sujing Wang | Jiangfeng Du
Source: arXiv (Cornell University) (preprint, 2024-11-09)
Field: Materials Science — Materials Chemistry

A Powder Diffraction-AI Solution for Crystalline Structure Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the limitations inherent in classical structure determination methods that primarily utilize powder diffraction for most polycrystalline materials, underscore an urgent need to develop alternative approaches for elucidating the structures of commonly encountered crystalline compounds. In this work, we present an artificial intelligence-directed leapfrog model capable of accurately determining the structures of both organic and inorganic-organic hybrid crystalline solids through direct analysis of powder X-ray diffraction data. This model not only offers a comprehensive solution that effectively circumvents issues related to insoluble challenges in conventional structure solution methodologies but also demonstrates applicability to crystal structures across all conceivable space groups. Furthermore, it exhibits notable compatibility with routine powder diffraction data typically generated by standard instruments, featuring rapid data collection and normal resolution levels. Powder diffraction ; Materials science ; Diffraction ; Crystallography ; Chemistry ; Physics ; Optics X-ray Diffraction in Crystallography
Authors: Julius Hillenbrand | Burkhard Koenig | Jonas Düker | Nele Petersen | Noah Richter | Niklas Hölter | Jan Obořil | Nicolas Guimond | Giulio Volpin | Maximilian Lübbesmeyer | Sherif J. Kaldas | Paul Feuerer | Alexander Gröer | Niklas Kehl | Teresa Faber | Julian Strippel
Source: ChemRxiv (preprint, 2024-12-18)
Field: Chemistry — Organic Chemistry

Enabling Room-Temperature Copper Cross-Coupling Reactions of Anilines with Aryl Bromides Biaryl amines are essential structural motifs prevalent in agrochemicals, pharmaceuticals, and materials. Herein, we present a novel copper-catalyzed method for aniline cross-couplings promoted by a 6-hydroxy picolinhydrazide ligand. The method achieves room-temperature reactivity with aryl bromides, enabled by a methanol/ethanol solvent mixture and a mild, functional group-compatible base, with catalyst loadings as low as 0.5 mol%. The use of industrially preferred bases and solvents, as well as the high catalytic activity, offers a significant advancement in the practicality and scalability of industrial processes. Furthermore, the approach extends to the cross-coupling of aryl chlorides under elevated temperatures and demonstrates compatibility with additional nucleophile classes. Aryl ; Copper ; Coupling (piping) ; Chemistry ; Coupling reaction ; Power (physics) ; Polymer chemistry ; Organic chemistry ; Materials science ; Metallurgy ; Catalysis ; Physics ; Thermodynamics Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Chemical synthesis and alkaloids
Authors: Bachar Mourched | Najib N. Abboud | M. Abdallah
Source: The International Journal of Multiphysics (article, 2024-03-05)
Field: Chemistry — Spectroscopy

High-Temperature Performance Evaluation of a Novel Graphene-Based Aerogel This paper provides an in-depth analysis of the thermal and mechanical properties of Ethylenediamine Graphene Aerogel (EGA) using COMSOL Multiphysics software. The study focuses on understanding the stress distribution and mechanical responses of this material under various conditions. Thermal stress applied to the bottom of a cylindrical structure revealed distinct stress patterns over time and temperature. High-stress regions were noted towards the cylinder's center, suggesting the effects of temperature fluctuations, while the upper surface experienced lower stress. The von Mises stress increased over time, indicating the material's response to heat, particularly near the heat source, and stabilized around 40 minutes, suggesting a new thermal equilibrium. A critical observation was made at a critical region from the cylinder's bottom, where a significant shift in stress patterns and performance characteristics occurred, emphasizing the need to consider these variations in design for safety and functionality. This study highlights the material’s low thermal conductivity and its role in temperature distribution, demonstrating its capability to manage thermal expansion effectively. These properties make the Ethylenediamine Graphene Aerogel suitable for high-temperature applications such as aerospace, automotive, and thermal barrier systems, and open avenues for further applications. Aerogel ; Graphene ; Materials science ; Nanotechnology ; Composite material ; Optoelectronics Aerogels and thermal insulation ; Supercapacitor Materials and Fabrication ; Gas Sensing Nanomaterials and Sensors
Authors: B. Sereda | Andrii Udod
Source: Scientific Journal Metallurgy (article, 2024-12-30)
Field: Chemistry — Inorganic Chemistry

БАГАТОФУНКЦІОНАЛЬНІ ШИХТИ ДЛЯ ОТРИМАННЯ ЗАХИСНИХ ПОКРИТТІВ НА ПРЕСОВОМУ ОСНАЩЕННІ В УМОВАХ СВС В роботі розроблено багатофункціональні СВС-шихти для отримання хромованих покриттів, легованих титаном і кремнієм, з метою зміцнення робочих поверхонь матриць пресового оснащення, що експлуатуються в агресивних умовах. Пресування проводять на пресі гідравлічному вулканізаційному 100-400 2Е. з розмірами плит 400х400 нових еластомерних матеріалів на основі 10 мас.% карбонізованого волокна з ПАН (RC Helper), що значно підвищує теплоємність каучуку на основі сополімеру вініл-делфториду та гексопропілену на 15 – 30% у діапазоні робочих температур від 323 до 348 К. Однією з нових та найбільш ефективних технологій виготовлення широкого спектру матеріалів, втому числі композиційних, є технологія СВС, суть якої полягає у проходженні прямого синтезу цінних в практичному відношенні сполук в екзотермічних реакціях між певними хімічними елементами. Отримання захисних покриттів на зразки в умовах СВС здійснювали на розробленій дослідно-промисловій установці ДДТУ12, яка складається з таких основних функціональних систем: реакційне обладнання; система контролю та регулювання технологічними параметрами; система утилізації газів. В роботі для нанесення покриттів використовувалися зразки зі сталей 45, 40Х. У якості реакційних агентів використовувалися суміші порошків дисперсністю 100-250 мкм. З використанням трьох факторного, трьох рівневого композиційного несиметричного плану другого порядку, розроблені оптимальні шихти за для отримання захисних покриттів легованих. Отримані покриття характеризуються багатофазною структурою та рівномірністю товщини. Для хромованих покриттів, легованих титаном отриманих на зразках зі сталі 45, виявлені фази (Cr,Fe)₂₃C₆, (Cr,Fe)₇C₃, Fe₂Ti, Cr₂Ti та α-твердий розчин титану і хрому в α-залізі. Для сталі 40Х утворюються фази (Cr,Fe)₂₃C₆ та α-твердий розчин хрому в залізі з включеннями Cr₂Ti, легованими титаном. Computer science Pigment Synthesis and Properties ; Advanced ceramic materials synthesis ; Polymer Science and Applications
Authors: Eldar Miftakhov | Sofia Mustafina | А. А. Akimov
Source: Revista Mexicana de Ingeniería Química (article, 2024-11-11)
Field: Materials Science — General Materials Science

Application of a genetic algorithm for optimization of periodic polymerization processes Derivation and application of Polymerization ; Genetic algorithm ; Computer science ; Algorithm ; Materials science ; Mathematical optimization ; Mathematics ; Polymer ; Composite material Material Properties and Applications ; Manufacturing Process and Optimization ; Industrial Technology and Control Systems
Authors: Sonam Baghel | Monika Khurana
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2024-12-28)
Field: Materials Science — Materials Chemistry

Biosynthesis of Gold Nanoparticles using Amomum subulatum and Their Catalytic Properties Recent studies reveal that gold nanoparticles possess unique and promising applications, such as targeted drug delivery, cancer therapy, and environmental uses like water purification and pollutant detection. Thus, developing AuNPs through simple, eco-friendly, and cost-effective methods is crucial compared to traditional chemical synthesis. In this study, we employed a one-step method to prepare gold nanoparticles using seed extract from black cardamom. The nanoparticles were synthesized by mixing the seed extract and gold(III) chloride trihydrate in an aqueous solution on a magnetic stirrer at room temperature, with the seed extract acting as both a reducing and capping agent. The resulting wine-red colloidal AuNPs were characterized by UV-visible spectroscopy, showing a surface plasmon resonance band at 530.5 nm, indicating successful formation and stability of the nanoparticles over 2 months. the AuNPs had sizes ranging from 20 to 60 nm as revealed by transmission electron microscopy (TEM) and dynamic light scattering (DLS) studies and were predominantly spherical in shape with few being triangular. Fourier transform infrared spectroscopy (FTIR) detected the presence of functional groups on the biosynthesized AuNPs before and after reduction. A time-dependent comparative analysis of their catalytic activity demonstrated their effectiveness in degrading 4-nitro phenol and organic dyes like methylene blue, and methyl orange, achieving a degradation efficiency of 91%. Kinetic studies indicated that the reaction followed pseudo first-order kinetics. Copyright © 2025 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). Colloidal gold ; Surface plasmon resonance ; Nanoparticle ; Nuclear chemistry ; Methyl orange ; Dynamic light scattering ; Fourier transform infrared spectroscopy ; Catalysis ; Chemistry ; Aqueous solution ; Materials science ; Chemical engineering ; Nanotechnology ; Photocatalysis ; Organic chemistry Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanotechnology research and applications
Authors: Ali Bahadori manizani | Leila Shafieian
Source: World Journal of Advanced Engineering Technology and Sciences (article, 2024-10-20)
Field: Materials Science — Materials Chemistry

Investigating the impact of nano copper on the electrical conductivity of aluminum: a comprehensive study utilizing genetic algorithms methods Nanotechnology has emerged as a transformative field in material science, offering unprecedented opportunities to enhance the electrical properties of conventional materials through the incorporation of nano-sized particles. In this extensive study, we explore the effects of varying weight percentages (1%, 2%, and 3%) and lengths (30 nm, 60 nm, 150 nm, and 250 nm) of nano copper on the electrical conductivity of aluminum (Al) across different temperatures (20°C, 50°C, 80°C, and 100°C). Additionally, GA method and Numerical correction factor and constitutive equation using Zener –Holloman parameter were employed for modeling the rheological behavior of Al based on these parameters. Nano- ; Copper ; Aluminium ; Conductivity ; Electrical resistivity and conductivity ; Genetic algorithm ; Materials science ; Computer science ; Algorithm ; Biological system ; Nanotechnology ; Machine learning ; Engineering ; Metallurgy ; Electrical engineering ; Physics ; Composite material ; Biology Anodic Oxide Films and Nanostructures