jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chaitanya K. Joshi | Xiang Fu | Yi-Lun Liao | Vahe Gharakhanyan | Benjamin Kurt Miller | Anuroop Sriram | Zachary W. Ulissi
Source: ArXiv.org (preprint, 2025-03-05)
Field: Materials Science — Materials Chemistry

All-atom Diffusion Transformers: Unified generative modelling of molecules and materials Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target system despite the underlying physics being the same. We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and (2) A diffusion model is trained to generate new latent embeddings that the autoencoder can decode to sample new molecules or materials. Experiments on MP20, QM9 and GEOM-DRUGS datasets demonstrate that jointly trained ADiT generates realistic and valid molecules as well as materials, obtaining state-of-the-art results on par with molecule and crystal-specific models. ADiT uses standard Transformers with minimal inductive biases for both the autoencoder and diffusion model, resulting in significant speedups during training and inference compared to equivariant diffusion models. Scaling ADiT up to half a billion parameters predictably improves performance, representing a step towards broadly generalizable foundation models for generative chemistry. Open source code: https://github.com/facebookresearch/all-atom-diffusion-transformer Autoencoder ; Generative grammar ; Embedding ; Generative model ; Diffusion ; Inference ; Equivalence (formal languages) ; Scaling Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Quantum many-body systems
Authors: Thanapat Worakul | Rubén Laplaza | J. Terence Blaskovits | Clémence Corminbœuf
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Generative design of singlet fission materials leveraging a fragment-oriented database Recently, we leveraged the FORMED repository made up of 116 687 synthesizeable molecules to deploy fragment-based high-throughput virtual screening (HTVS) and genetic algorithm (GA) searches of singlet fission (SF) molecular candidates. With these approaches, both prototypical (<i>e.g.</i>, acenes, boron-dipyrromethane (BODIPY)) and unreported (<i>e.g.</i>, heteroatom-rich mesoionic) classes of chromophore candidates fulfilling specific SF energetic requirements were identified. Yet, the reliance on predefined fragments limits chemical space exploration and, thus, the discovery of truly unforeseen molecular cores. Here, we exploit FORMED to train a generative learning framework driven by reinforcement learning and property predictions. The generative model rediscovers a diverse range of previously reported SF chromophore classes, including polyenes, benzofurans, fulvenoids and quinoidal systems, but also suggests an unexpected scaffold absent from the training data, neocoumarin (2-benzopyran-3-one), characterized by two endocyclic double bonds in an <i>ortho</i> arrangement and capped by a lactone group. An in-depth investigation reveals a diradicaloid behavior over the conjugated core comparable to 2-benzofuran, a widely known SF compound. This work highlights the potential of using both generative and property prediction models to discover candidates beyond derivatives of known chemistry for tailored material applications. Fragment (logic) ; Fission ; Singlet fission ; Generative grammar ; Computer science ; Singlet state ; Database ; Physics ; Programming language ; Artificial intelligence ; Nuclear physics Nuclear Materials and Properties ; Chemical Synthesis and Characterization ; Machine Learning in Materials Science
Authors: Adrienne Muth | Carl Fischer | Sabine Oeser | Heiner Oesterlin
Source: Computational Materials Science (article, 2025-06-21)
Field: Materials Science — Metals and Alloys

Fully coupled crystal plasticity and hydrogen diffusion modeling of X52 pipeline steel and weld microstructures Hydrogen diffusion in polycrystalline pipeline steels is greatly influenced by both mechanical stress and local microstructure features, and leads to hydrogen embrittlement and detrimental impacts on performance. In this work, a multiscale modeling approach, expanded to 3D models, is developed to investigate the response of the X52 pipeline steel and its heat affected zones to hydrogen diffusion, mechanical stress, and microstructures. This approach uses a digital microstructure reconstruction, a crystal plasticity constitutive model, and a hydrogen diffusion model based on chemical potential to explore hydrogen-material interactions. The results successfully predict experimentally observed macro- and micro-scale trends for high-cycle and low-cycle fatigue behavior of pipeline steels. • Fully coupled 3D crystal plasticity hydrogen diffusion FE model. • Model predicts experimentally observed trends for pipeline steels. • Use of chemical potential as independent variable reduces model complexity. Microstructure ; Materials science ; Crystal plasticity ; Plasticity ; Welding ; Diffusion ; Pipeline (software) ; Hydrogen ; Raman spectroscopy ; Metallurgy ; Composite material ; Chemistry ; Optics ; Thermodynamics ; Mechanical engineering ; Engineering Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels ; Material Properties and Failure Mechanisms
Authors: Jiancheng Hong | Na Li | Meilin Zhu | Nini Yuan | Yan Shu | Ruiqi Wang | Zhiheng Zhu | Hui Zhang | Yuhua Wu | Jianbo Wu | Hongcun Bai
Source: Chemical Engineering Science (article, 2025-06-18)
Field: Materials Science — Materials Chemistry

Complex carbon matrix by ZIF-8 in-situ growth onto waste pine sawdust for hydrogen storage Sawdust ; In situ ; Carbon fibers ; Hydrogen storage ; Matrix (chemical analysis) ; Waste management ; Pulp and paper industry ; Hydrogen ; Chemical engineering ; Chemistry ; Environmental science ; Materials science ; Organic chemistry ; Composite material ; Engineering ; Composite number Hydrogen Storage and Materials ; Adsorption and biosorption for pollutant removal ; Catalysis and Hydrodesulfurization Studies
Authors: W. Frank An | Xiao‐Yong Yu | C Liu | Y.X. Leng | Yong Chen | Yu Liu
Source: Advanced Sustainable Systems (article, 2025-02-25)
Field: Materials Science — Materials Chemistry

Magnetic Supramolecular Hydrogel in Situ Polymerization with Acrylated β‐Cyclodextrin for the Efficient Adsorption of Pollutants Abstract Supramolecular hydrogels have significant research implications for the environmental application of dyes and bisphenols wastewater. Herein, a magnetic Fe 3 O 4 ‐P(AAm‐AMPS‐CDA) supramolecular hydrogel is reported, which is constructed by acrylamide, 2‐acrylamido‐2‐methylpropane sulfonic acid, acrylated β‐cyclodextrin, and Fe 3 O 4 nanoparticles via thermal polymerization, exhibiting good adsorption properties for cationic dyes and bisphenols. UV–vis spectra show that the adsorption efficiencies of the hydrogel reach 96% for crystal violet and 98% for methylene blue. Meanwhile, β‐CDA cavities can form an inclusion complex with bisphenols, achieving adsorption efficiencies of 88% for bisphenol A and 69% for bisphenol F, with no significant decrease in adsorption rates even after seven cycles. The adsorption kinetic experiments indicate that the adsorption process follows the pseudo‐second‐order kinetics model, and the Weber‐Morris intraparticle diffusion model reveals the diffusion mechanism. Additionally, in the presence of NaCl and humic acid, the hydrogel still maintains a high adsorption rate, and there is no significant decline in adsorption across different environmental water qualities, indicating that the hydrogel has great application potential. Importantly, the hydrogel exhibits ferromagnetic characteristics, allowing for separation with a magnet after adsorption is complete and facilitating rapid adsorption and separation of pollutants in wastewater. Cyclodextrin ; Adsorption ; In situ ; Polymerization ; In situ polymerization ; Supramolecular chemistry ; Polymer chemistry ; Chemical engineering ; Chemistry ; Materials science ; Organic chemistry ; Polymer ; Molecule ; Engineering Covalent Organic Framework Applications ; Supramolecular Self-Assembly in Materials ; Adsorption and biosorption for pollutant removal
Authors: Chenglong Zou | Zhiyi Liao | Qun Wu | Zixuan Wu | Haoyu Gong | Sulin Xiang | Mingyang Song | Zilong Deng
Source: International Journal of Biological Macromolecules (article, 2025-07-15)
Field: Materials Science — Biomaterials

Effective Gd(III) adsorption and mechanistic investigation using nanocellulose intercalated magnetic bentonite Adsorption ; Endothermic process ; Chemistry ; Bentonite ; Langmuir adsorption model ; Diffusion ; Chemical engineering ; Monolayer ; Inorganic chemistry ; Organic chemistry ; Thermodynamics Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Digital Image Processing Techniques
Authors: Bhamini Pandey | Poonam Singh | Ravinder Kumar
Source: Applied Organometallic Chemistry (article, 2025-01-16)
Field: Materials Science — Materials Chemistry

Ultrasonic‐Assisted Adsorptive Uptake of Malachite Green Dye Onto Zn/Cu‐Layered Double Oxide: Spectrophotometric and Smartphone‐Based Detection ABSTRACT In this work, efforts have been made to synthesize novel Zn/Cu‐layered double oxide by performing calcination of Zn/Cu‐layered double hydroxide, which was later used as an adsorbent for the uptake of toxic azo dye. Malachite green (MG) was used as a model cationic dye for assessing the practicability of dye wastewater treatment. From batch experiments study, it was evident that ultrasonication‐assisted adsorption enables 90% of the MG to be removed from water within 30 min at neutral pH conditions. The ultrasound‐assisted sorption process was driven by the acoustic cavitation process, which facilitated a homogeneous distribution of active adsorption sites on surface of the adsorbent resulting efficient removal of dye molecules. As predicted by the Langmuir isotherm model, the sorbent exhibited maximum adsorption capacity of 128.20 mg/g, and based on kinetic measurements, the pseudo‐second‐order adsorption model was found to be most accurate. The kinetic studies also revealed that intraparticle diffusion is the rate‐limiting step of the adsorption process. The current study also demonstrates smartphone‐assisted estimation of adsorbed MG dye in order to provide a simple, convenient, cost‐effective, and instrument‐free method to quantify dye concentration. A smartphone‐based app called “ColorPicker” was used to calculate MG dye adsorption rate in real time based on RGB values and colorimetric responses. The percent removal obtained using smartphone app (87%) was in agreement with the data obtained using UV–vis spectroscopy (90%). As a result of its excellent properties, Zn/Cu‐LDO appears to be a potential candidate for wastewater remediation. Malachite green ; Chemistry ; Ultrasonic sensor ; Nuclear chemistry ; Oxide ; Adsorption ; Organic chemistry ; Acoustics Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Chi Cheng | Lohyun Kim | Aaron H. Persad | Chun-Man Chow | Rohit Karnik
Source: Nature Communications (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Edge-activated graphene nanopores for thermally robust hydrogen membrane separations Temperature-dependent, selective molecular diffusion through porous materials is crucial for membrane separations and is typically modeled as an Arrhenius-type activated process. Although this dependence can be described phenomenologically by an activation energy, tracing its molecular origins is often difficult, hindering robust membrane design for practical applications. Here, we investigate gas transport across monolayer nanoporous graphene membranes and observe significant, reversible, temperature-robust, and gas species-selective activated transport, with increased selectivity at rising temperatures, unlike many conventional membranes. Combined experiment and modelling trace this behavior to graphene nanopore edge functional groups, whose thermal fluctuations modulate effective pore size. This activated transport remains stable with aging over 1 year and shows selectivity exceeding 70 for hydrogen/hydrocarbon mixture separation at 220 °C, representative of dehydrogenation reactor temperatures. Our results demonstrate the thermal and long-term robustness of nanoporous graphene membranes, suggesting potential for precise engineering of nanopore surface chemistries in membranes for challenging molecular separations. Graphene ; Nanopore ; Membrane ; Materials science ; Hydrogen ; Enhanced Data Rates for GSM Evolution ; Nanotechnology ; Chemistry ; Computer science ; Biochemistry Graphene research and applications ; Membrane Separation and Gas Transport ; Advancements in Battery Materials
Authors: Fabrizio Olivito | Zul Ilham | Wan Abd Al Qadr Imad Wan‐Mohtar | Goldie Oza | Antonio Procopio | Mónica Nardi
Source: Polymers (article, 2025-07-17)
Field: Materials Science — Polymers and Plastics

Oil Spill Recovery of Petroleum-Derived Fuels Using a Bio-Based Flexible Polyurethane Foam In this study, we tested a flexible polyurethane (PU) foam, synthesized from bio-based components, for the removal of petroleum-derived fuels from water samples. The PU was synthesized via the prepolymer method through the reaction of PEG 400 with L-lysine ethyl ester diisocyanate (L-LDI), followed by chain extension with 2,5-bis(hydroxymethyl)furan (BHMF), a renewable platform molecule derived from carbohydrates. Freshwater and seawater samples were artificially contaminated with commercial diesel, gasoline, and kerosene. Batch adsorption experiments revealed that the total sorption capacity (S, g/g) of the PU was slightly higher for diesel in both water types, with values of 67 g/g in freshwater and 70 g/g in seawater. Sorption kinetic analysis indicated that the process follows a pseudo-second-order kinetic model, suggesting strong chemical interactions. Equilibrium data were fitted using Langmuir and Freundlich isotherm models, with the best fit achieved by the Langmuir model, supporting a monolayer adsorption mechanism on homogeneous surfaces. The PU foam can be regenerated up to 50 times by centrifugation, maintaining excellent performance. This study demonstrates a promising application of this sustainable and bio-based polyurethane foam for environmental remediation. Polyurethane ; Sorption ; Adsorption ; Diesel fuel ; Chemical engineering ; Seawater ; Langmuir adsorption model ; Freundlich equation ; Langmuir ; Materials science ; Chemistry ; Chromatography ; Organic chemistry Polymer composites and self-healing ; Surface Modification and Superhydrophobicity ; Microplastics and Plastic Pollution
Authors: R. R. Atta | Abdullah A. Eweis | Damia Hazem Mohammed | Amany Abd El-Halim | Samah A. Abd El-Tawab | M. Attallah | May Bin‐Jumah | Samar M. Mahgoub | Rehab Mahmoud
Source: Scientific Reports (article, 2025-10-09)
Field: Chemistry — Analytical Chemistry

Iron oxide nanoparticles from clove and green coffee for antioxidant and antimicrobial activities and analytical application in caffeine removal This study investigates the green synthesis, characterization, and biological activities of iron oxide nanoparticles (IONPs) synthesized from clove and green coffee extracts. FTIR spectroscopy identified reactive functional sites, including -OH, C=O, and polyphenolics, confirming their role as reducing and stabilizing agents XRD analysis showed amorphous IONPs at ambient temperature and crystalline phases after annealing at 550 °C. SEM imaging revealed pyramidal morphologies for green coffee-derived IONPs and rod-like structures for clove-derived IONPs. Also, nitrogen adsorption and desorption (BET) and X-ray photoelectron spectroscopy were used to gain a thorough grasp of the surface characteristics of the nanoparticles. The Dubinin-Radushkevich isotherm best described caffeine adsorption, confirming physisorption, while the Langmuir model indicated monolayer adsorption with maximum capacities of 596.91 mg/g (clove) and 714.55 mg/g (green coffee). Kinetic studies suggested pseudo-second-order adsorption for green coffee-derived IONPs (R<sup>2</sup> = 0.96156) and the Elovich model for clove-derived IONPs (R<sup>2</sup> = 0.98595). Antimicrobial tests showed strong antibacterial activity of clove-derived IONPs against S. aureus and B. cereus, with significant antifungal efficacy against P. reqfortii. Green coffee-derive IONPs exhibited higher DPPH radical scavenging activity (87.03%) than clove-derived IONPs (27.18%). Cytotoxicity assessment on WI-38 human lung fibroblasts revealed concentration-dependent effects, with green coffee-derived IONPs showing higher biocompatibility (CC₅₀ = 564.04 μg/mL) than clove-derived IONPs (CC₅₀ = 398.41 μg/mL). Economic analysis confirmed laboratory-scale production costs of $6.92-7.25/g, with projected 70% reduction at industrial scale through waste valorization and process intensification. These observations demonstrate the applicability of eco-compatible IONPs as antimicrobial and antioxidant agents, offering a sustainable alternative to conventional treatments. Further optimization and clinical validation are recommended. Adsorption ; Biocompatibility ; Antimicrobial ; DPPH ; Langmuir adsorption model ; Iron oxide nanoparticles ; Antibacterial activity ; Fourier transform infrared spectroscopy Dye analysis and toxicity ; Nanoparticles: synthesis and applications ; Coffee research and impacts
Authors: Fahren Fazzer Sukatis | Ley Juen Looi | ‬Hong Ngee Lim | Mohd Basyaruddin Abdul Rahman | Ahmad Zaharin Aris
Source: International Journal of Environmental Science and Technology (article, 2025-06-03)
Field: Chemistry — Inorganic Chemistry

Adsorption behavior of 17α-ethinylestradiol onto mesostructured calcium-based metal–organic frameworks adsorbent from water Abstract The removal of 17α-ethynylestradiol (EE2), a persistent endocrine-disrupting compound, from aqueous environments was investigated using three calcium-based metal–organic frameworks (Ca-MOFs): Ca-BDC, Ca-BTC, and Ca-MIX. The Ca-MOFs were synthesized and characterized using PXRD, FTIR, BET, and SEM. Batch adsorption experiments were conducted to evaluate the effect of solution pH, temperature, ionic strength, and humic acid concentration on EE2 removal. Kinetic studies were performed at an initial EE2 concentration of 10 µg/L using 50 mg of adsorbent at unadjusted (native) pH, analyzing adsorption over different contact times. Non-linear kinetic models were applied to interpret adsorption behavior. For isotherm studies, EE2 uptake was investigated across a range of initial concentrations (10–200 µg/L) under fixed conditions (50 mg adsorbent, 2 h contact time, native pH). Langmuir and Freundlich isotherm models were employed to describe the equilibrium data. Among the three adsorbents, Ca-MIX exhibited the highest EE2 adsorption capacity (52.03 µg/g), followed by Ca-BDC (35.69 µg/g) and Ca-BTC (19.49 µg/g). Adsorption followed the Langmuir isotherm and pseudo-second-order kinetic models, indicating monolayer chemisorption. Thermodynamic analysis revealed endothermic and spontaneous adsorption. The adsorption mechanism was primarily governed by hydrophobic interactions, electrostatic attraction, and hydrogen bonding. Increased humic acid concentration and extreme pH conditions significantly influenced adsorption behavior. The study demonstrates the potential of Ca-MOFs, especially Ca-MIX, as efficient adsorbents for EE2 removal. These findings contribute valuable insights into designing effective MOF-based adsorbents for water purification applications targeting micropollutants. Adsorption ; Metal-organic framework ; Calcium ; Ethinylestradiol ; Metal ; Chemical engineering ; Chemistry ; Environmental chemistry ; Organic chemistry ; Research methodology Metal-Organic Frameworks: Synthesis and Applications ; Mesoporous Materials and Catalysis ; Covalent Organic Framework Applications
Authors: Jamilah Othman | Norzita Ngadi | H. S. N. Hawanis | Abu Hassan Nordin | M.F.M. Alkbir | Mohd Nor Faiz Norrrahim | Victor Feizal Knight | Khalid A. Alzahrani | Aftab Aslam Parwaz Khan | Priyanka Mondal
Source: Bioresources and Bioprocessing (article, 2025-08-08)
Field: Materials Science — Biomaterials

Development and characterization of magnetic polyethyleneimine-bamboo nanocellulose adsorbents for enhanced performance of dye pollutant removal The adsorption of reactive black 5 (RB5) onto bamboo nanocellulose modified with polyethyleneimine (PEI) and magnetic nanoparticles (MNPs), referred to as MNCPEI (Fe3O4, ~ 10–20 nm), were incorporated via direct dispersion during the synthesis process without surface pre-functionalization was systematically examined in aqueous solution. The efficiency of dye removal increased proportionally with the amount of MNCPEI in the modified adsorbents. Characterization studies revealed that the MNCPEI modification significantly enhanced the surface chemistry of the adsorbents while providing slight improvements in their textural properties. High removal efficiencies for the anionic dyes were consistently achieved, demonstrating the superior performance of the MNCPEI adsorbents. Optimal adsorption conditions were observed at a nanocellulose-to-PEI ratio of 1:2 and an MNP dosage of 0.3 g. The findings indicated that the adsorption of RB5 was governed by monolayer adsorption, with chemical adsorption identified as the rate-limiting step. The adsorbent exhibited a high maximum adsorption capacity (99%) for RB5, attributed to the increased availability of functional groups facilitating interaction with the dye molecules. Key parameters affecting the adsorption process, including contact time (0–180 min), adsorbent dosage (0.05–2.0 g), initial dye concentration (0.025–0.3 g/L), pH (2–9), and temperature (25–70 °C), were investigated. This study underscores the potential of bamboo-derived MNCPEI adsorbents for effective textile wastewater treatment. Nanocellulose ; Industrial and production engineering ; Characterization (materials science) ; Adsorption ; Bamboo ; Pollutant ; Materials science ; Cellulose ; Viscose ; Magnetic separation ; Magnetic nanoparticles ; Pulp and paper industry ; Chemical engineering ; Waste management ; Nanotechnology ; Chemistry ; Composite material ; Nanoparticle ; Organic chemistry ; Engineering ; Metallurgy Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Aerosol Filtration and Electrostatic Precipitation