jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhiyuan Xu | Joseph Gardiner | Sana Belguith
Source: ArXiv.org (preprint, 2025-02-03)
Field: Materials Science — Materials Chemistry

The dark deep side of DeepSeek: Fine-tuning attacks against the safety alignment of CoT-enabled models Large language models are typically trained on vast amounts of data during the pre-training phase, which may include some potentially harmful information. Fine-tuning attacks can exploit this by prompting the model to reveal such behaviours, leading to the generation of harmful content. In this paper, we focus on investigating the performance of the Chain of Thought based reasoning model, DeepSeek, when subjected to fine-tuning attacks. Specifically, we explore how fine-tuning manipulates the model's output, exacerbating the harmfulness of its responses while examining the interaction between the Chain of Thought reasoning and adversarial inputs. Through this study, we aim to shed light on the vulnerability of Chain of Thought enabled models to fine-tuning attacks and the implications for their safety and ethical deployment. Great Rift ; Computer science ; Physics ; Astronomy Nanocluster Synthesis and Applications ; Machine Learning in Materials Science
Authors: Timothy Oppotsch | Christian Oberste‐Beulmann | Alexander Böddecker | Gerrit Hübner | Ihor Korolov | Peter Awakowicz | Martin Muhler
Source: Plasma Processes and Polymers (article, 2025-07-09)
Field: Materials Science — Materials Chemistry

Overcoming Discharge Inhibition in <i>n</i>‐Butane Oxidation: Two‐Component BaTiO<sub>3</sub> and Mn‐Cu Mixed Oxide Coatings ABSTRACT A twin surface dielectric barrier discharge was used with a two‐component coating to oxidize 300 ppm n ‐butane to CO 2 and H 2 O in synthetic air at room temperature and at 160°C. The integration of BaTiO 3 as a base material allowed the successful use of otherwise discharge ignition‐inhibiting materials such as MnO 2 ‐CuO applied as a full coating. Pure BaTiO 3 led to highly porous coatings that do not hinder the discharge ignition and show a negligible influence on n ‐butane conversion while reducing byproduct formation. The two‐component coatings strongly increased the CO 2 selectivity, reaching a maximum of 91.6% at an energy density of 450 J L −1 and 160°C for the 1:2 ratio of BaTiO 3 :catalyst. Component (thermodynamics) ; Butane ; Oxide ; Materials science ; Chemical engineering ; Analytical Chemistry (journal) ; Inorganic chemistry ; Mineralogy ; Chemistry ; Metallurgy ; Thermodynamics ; Environmental chemistry ; Organic chemistry ; Catalysis ; Physics Catalytic Processes in Materials Science ; Semiconductor materials and devices ; Gas Sensing Nanomaterials and Sensors
Authors: Tri Minh Nguyen | Hai Thanh Le | Sherif Abdulkader Tawfik | Truyen Tran | Sunil Gupta | Svetha Venkatesh
Source: ChemRxiv (preprint, 2025-05-30)
Field: Materials Science — Materials Chemistry

Improving Disordered Crystal Modeling with Nonlinear Atomic Embedding for Superconducting Materials Accurately predicting properties like the superconducting critical temperature (T$_c$) is crucial for materials discovery, yet it remains challenging for materials exhibiting crystal disorder. Conventional deep learning models often represent substitutionally disordered sites using a simplified linear, occupancy-weighted average of atomic features. However, such linear mixing inadequately represents the complex, non-linear physics of disordered systems, where, as shown by perturbation theory and DFT, higher-order atomic interactions significantly impact material properties. We introduce the Non-Linear Disorder Network (NoLiDNet), designed to overcome this limitation. NoLiDNet module enhances the traditional linear sum by adding a non-linear component, learned via a residual Multi-Layer Perceptron (MLP), which acts on the embeddings of all co-located atomic species at disordered sites. This allows the model to capture complex higher-order interactions. Evaluations on the SuperCon3D and 3DSC$_{MP}$ datasets demonstrate that NoLiDNet significantly improves T$_c$ prediction accuracy, reducing Mean Absolute Error (MAE) compared to baseline models, particularly for materials with significant disorder. This work underscores the importance of capturing non-linear, multi-body atomic interactions for accurately predicting the T$_c$ of complex, disordered materials. Superconductivity ; Embedding ; Nonlinear system ; Crystal (programming language) ; Condensed matter physics ; Materials science ; Physics ; Statistical physics ; Nanotechnology ; Computer science ; Quantum mechanics ; Artificial intelligence X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Magnetic Properties and Applications
Authors: Moh Toni Prasetyo | Sulistyo Sulistyo | Sri Nugroho | Abdul Syakur | Amir Izzani Mohamed
Source: Journal of Advanced Research in Applied Mechanics (article, 2025-04-30)
Field: Materials Science — Materials Chemistry

Fabrication and Testing of Epoxy Resin-Based Composites for Electrical Insulation Material Applications Electrical insulation materials are a critical component in the design and development of electrical systems, playing a crucial role in ensuring the safe and efficient transmission and distribution of electrical power. The aim of this study is to examine the effect of incorporating rice husk ash and silane on the hydrophobicity, leakage current, and tensile strength properties of composite specimens. This study focused on fabricating composites by varying filler concentrations, using epoxy resin as the matrix. The specimens RTV 10, RTV 20, RTV 30, RTV 40, and RTV 50 utilized a filler composed of rice husk ash and silane, with concentrations of 10%, 20%, 30%, 40%, and 50%, respectively. The obtained samples were subjected to testing for leakage current, tensile strength, and water contact angle (hydrophobicity). The study results indicate that increasing the filler content to 40 wt.% in RTV 40 specimens improves the composite’s tracking time, and hydrophobic properties. RTV 40 specimens demonstrated the longest tracking time and the most favourable hydrophobic characteristics compared to the other specimens. However, when the filler content exceeds 40 wt.%, the water contact angle decreases, leading to higher leakage currents and diminished insulating effectiveness. For the RTV 40 specimen, the measured values were a water contact angle of 92°, a tracking time of 1956 seconds, and a tensile strength of 39.59 N/mm². This study addresses several points of the Sustainable Development Goals (SDGs) by improving material properties (SDG 9), promoting sustainable materials (SDG 12) and improving energy-efficient infrastructure (SDG 7). Epoxy ; Composite material ; Materials science ; Fabrication ; Composite epoxy material High voltage insulation and dielectric phenomena
Authors: Hao Liu | Nirmal Baishnab | Balaji Sesha Sarath Pokuri | Baskar Ganapathysubramanian | Olga Wodo
Source: MRS Communications (article, 2025-11-06)
Field: Materials Science — Materials Chemistry

Constructing generalizable microstructure–property maps across diverse microstructure classes Abstract Establishing microstructure–property correlations that generalize across diverse microstructural classes remains a critical challenge in data-driven materials design. In this work, we evaluate the potential to extrapolate predictive models trained on one microstructure type (e.g., spinodal) to others (e.g., dendritic), using three distinct featurization strategies: two-point correlation functions, graph-based descriptors, and deep neural network embeddings. Our findings reveal that the Wasserstein distance is an excellent metric that correlates well with generalizability, serving as a model-agnostic yet data-aware signature of generalizability. Furthermore, we demonstrate that featurizations that conserve key microstructural features generalize better. Graphic abstract Metric (unit) ; Microstructure ; Artificial neural network ; Key (lock) ; Signature (topology) ; Type (biology) ; Deep neural networks Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Composite Material Mechanics
Authors: Kun-Che Ho | Ruifeng Xu | Chenxi Wu | Jian Liao
Source: HardwareX (article, 2025-04-15)
Field: Materials Science — Polymers and Plastics

Design and implementation of an adjustable Micro PDLC Driver for smart buildings Polymer Dispersed Liquid Crystal (PDLC) glass, with its controllable light transmittance enabling shading and energy savings, is widely used in green and smart buildings as a key technology for smart windows and privacy glass. However, traditional PDLC drivers are bulky, consume high energy, and offer limited functionality, restricting their application in multi-panel glass control and space-constrained scenarios. This study proposes a low-power, adjustable mini driver that utilizes Pulse Width Modulation (PWM) signals and a full-bridge inverter architecture to generate AC square waves. By integrating simple analog and digital circuit designs, digital resistors, and specialized adjustable power modules, remote voltage and frequency modulation control is achieved, enabling efficient and flexible PDLC driver development. Compared to traditional transformer designs, the developed driver not only offers the advantages of miniaturization and high efficiency but also can flexibly adapt to diverse application scenarios such as office privacy glass, smart buildings, and multi-zone linkage control. This research provides an effective solution for the widespread application of PDLC technology and the advancement of smart buildings. Finally, the functionality of the proposed design is verified through hardware circuit implementation and experimental validation. Embedded system ; Computer science ; Computer graphics (images) ; Computer hardware ; Human–computer interaction ; Architectural engineering ; Engineering Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Advanced Sensor and Energy Harvesting Materials
Authors: Olga B. Bekker | Olesya O. Galanova | Aleksey A. Vatlin | Svetlana G. Frolova | Egor Shitikov | Dmitry Bespiatykh | Ksenia M. Klimina | Vladimir A. Veselovsky | Rustem Ilyasov | Svetlana V. Smirnova | Diana A. Reznikova | N. I. Kochetkov | Dmitry A. Maslov | В. Н. Даниленко
Source: Preprints.org (preprint, 2025-02-03)
Field: Chemistry — Organic Chemistry

A Quinoxaline 1,4-Dioxide Activates DNA Repair Systems in &lt;em&gt;Mycobacterium smegmatis&lt;/em&gt;: A Transcriptomic Study In 2022, the World Health Organization reported that tuberculosis (TB) was the second leading cause of death globally from a single infectious agent, following COVID-19. The development of new antitubercular agents with novel mechanisms of action for use in complex TB therapy is considered a key approach to combating TB. In this study, we examined the gene expression profile of M. smegmatis when exposed to a promising antituberculosis agent, quinoxaline 1,4-dioxide (QdNO) 7-chloro-2-(ethoxycarbonyl)-3-methyl-6-(piperazin-1-yl)quinoxaline-1,4-dioxide-1 (LCTA-3368). We investigated how the bacterial response changed with different doses (1/4 × MIC, 1/2 × MIC, and 1 × MIC) and durations (30 minutes and 90 minutes) of treatment with the drug. Our analysis revealed significant upregulation of genes involved in DNA repair and replication processes, as well as changes in the expression of 95 genes encoding proteins with oxidoreductase activity. These findings support the proposed mechanism of antibacterial action of QdNOs, which is associated with the formation of free radicals leading to DNA damage. Mycobacterium smegmatis ; Chemistry ; DNA ; Transcriptome ; Microbiology ; Cell biology ; Molecular biology ; Biology ; Gene ; Biochemistry ; Mycobacterium tuberculosis ; Medicine ; Gene expression Synthesis and Biological Evaluation
Authors: Hind Adil Sami | Raheek I. Ibrahim | Manal K. Odah
Source: Research on Engineering Structures and Materials (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Utilization of high- frequency ultrasonic waves for the demulsification of water/oil emulsions A significant issue in the petroleum business is the presence of intricate emulsions, with the primary difficulty being the development of an effective separation approach for complex water-in-oil (W/O) emulsions. The development of a rigid layer at the water-oil interface is the source of W/O emulsion stability. This study examined the separation of water-in-oil emulsions by ultrasonic-assisted demulsification. We employed an ultrasonic water bath apparatus operating at a frequency of 40 kHz with a power output of 180 W. The emulsion was formulated using 45% water and 55% heavy fuel oil by volume. To improve separation performance, silica particles measuring less than 53 μm were employed at a concentration of 1000 ppm. We conducted the ultrasonic treatment for 10 minutes at a temperature of 70°C. The results showed that this method achieved a separation efficiency of 78%, emphasizing the important role of ultrasonic energy and silica nanoparticles in breaking up emulsions and speeding up the merging of water droplets. The results showed that the ultrasonic technique is a promising eco-friendly technology, suggesting it could be a practical and environmentally safe way to separate oil and water. Furthermore, the results showed that a chemical-derived emulsification breaker (silica particle) outperformed a commercial emulsification breaker (RQ35) in terms of separation efficiency. Ultrasonic sensor ; Emulsion ; Circuit breaker ; Petroleum ; Power (physics) ; Separation (statistics) Pickering emulsions and particle stabilization ; Ultrasound and Cavitation Phenomena ; Electrohydrodynamics and Fluid Dynamics
Authors: Michael Stich | Christian Leppin | Falk Thorsten Krauss | Jesus Eduardo Valdes Landa | Isabel Pantenburg | Bernhard Roling | Andreas Bund
Source: ChemRxiv (preprint, 2025-06-23)
Field: Materials Science — Surfaces, Coatings and Films

Comparing the SEI Formation on Copper and Amorphous Carbon: A Study with Combined Operando Methods The solid electrolyte interphase (SEI) on the anode of lithium-ion-batteries (LIB) has been studied thoroughly due to its crucial importance to the battery’s long-term performance. At the same time, most studies of the SEI apply ex situ characterization methods, which may introduce artifacts or misinterpretations as they do not investigate the SEI in its unaltered state immersed in liquid battery electrolyte. Thus, in this work we focus on using the non-destructive combination of electrochemical quartz crystal microbalance with dissipation monitoring (EQCM-D) and impedance spectroscopy (EIS) in the same electrochemical cell. EQCM-D can not only probe the solidified products of the SEI but also allows for the monitoring of viscoelastic layers and viscosity changes of the electrolyte at the interphase during the SEI formation. EIS complements those results by providing electrochemical properties of the formed interphase. Our results highlight substantial differences in the physical and electrochemical properties between the SEI formed on copper and on amorphous carbon and show how formation parameters and additives influence their growth. The EQCM-D results show consistently that much thicker SEIs are formed on carbon substrates in comparison to copper substrates. Copper ; Amorphous solid ; Carbon fibers ; Amorphous carbon ; Materials science ; Chemistry ; Metallurgy ; Organic chemistry ; Composite material Electron and X-Ray Spectroscopy Techniques
Authors: Lindsey Borton | Kelly P. Coleman
Source: ALTEX (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Material-mediated pyrogens in medical devices: Myth or reality? Annex G of ISO 10993-11:2017 lists 24 substances that are allegedly material-mediated pyrogens (MMPs) in medical devices and recommends using the rabbit pyrogen test (RPT) for MMP evalu­ation. We aimed to establish whether medical devices contain MMPs; determine if MMPs are pyrogens or uncouplers of oxidative phosphorylation (UOPs); complete a survey of RPT failures; and develop a UOP screening list. A literature search was conducted to identify MMPs associated with medical devices. Data mining was conducted to search for MMPs in medical device extract­ables databases and collect RPT data from industry and contract research labs. The literature search supported the following conclusions: (1) Annex G’s endogenous biological compounds are pyro­genic; (2) Annex G’s drugs and UOP substances are not pyrogenic but thermogenic; (3) numerous other UOPs were identified; and (4) nearly all UOPs are poorly soluble in saline (the RPT’s injection solvent). Data mining showed that only two Annex G MMPs have been found in medical device extracts and were not pyrogenic. The overall RPT failure rate is low, and investigated failures were caused by endotoxin or test incompatibilities, not by Annex G MMPs. Since no pyrogenic Annex G MMPs or saline-soluble UOPs were found in medical device extracts, the RPT is unnecessary. If UOPs are detected during chemical characterization studies, an ISO 10993-17:2023 toxicological risk assessment can be used to determine their hazard potential. Residual biological contamination can be evaluated with the human monocyte activation test, which detects all biological pyrogens. The term “material-mediated pyrogen (MMP)” is inaccurate and obsolete. Mythology ; Aesthetics ; Art ; Literature Graphite, nuclear technology, radiation studies
Authors: Lindsey Borton | Kelly Coleman
Source: ALTEX (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Material-mediated pyrogens in medical devices: Myth or reality?_suppl2 Annex G of ISO 10993-11:2017 lists 24 substances that are allegedly material-mediated pyrogens (MMPs) in medical devices and recommends using the rabbit pyrogen test (RPT) for MMP evaluation. We aimed to establish whether medical devices contain MMPs; determine if MMPs are pyrogens or uncouplers of oxidative phosphorylation (UOPs); complete a survey of RPT failures; and develop a UOP screening list. A literature search was conducted to identify MMPs associated with medical devices. Concurrently, data mining was conducted to search for MMPs in medical device extractables databases and collect RPT data from industry and contract research labs. The literature search produced the conclusions: (1) Annex G’s endogenous biological compounds are pyrogenic; (2) Annex G’s drugs and UOP substances are not pyrogenic but thermogenic; (3) numerous other UOPs were identified; and (4) nearly all UOPs are poorly soluble in saline (the RPT’s injection solvent). The data mining found two Annex G MMPs in medical device extracts that were not pyrogenic and confirmed that the RPT failure rate was low, with investigated failures caused by endotoxin or test incompatibilities, not by Annex G MMPs. Since no pyrogenic Annex G MMPs or saline soluble UOPs were found in medical device extracts, the RPT is unnecessary. If UOPs are detected during chemical characterization studies, an ISO 10993-17:2023 toxicological risk assessment can be used to determine their hazard potential. Residual biological contamination can be evaluated with the human monocyte activation test, which detects all biological pyrogens. The term “MMP” is inaccurate and obsolete. Plain language summary Pyrogens cause fevers in mammals. Medical devices contaminated with bacterial components or chemicals generate a material-mediated pyrogenic (MMP) response. The rabbit pyrogen test (RPT) is used to detect MMPs even though its accuracy is questionable. An international standard lists 24 chemicals that are alleged to be medical device MMPs. To evaluate this belief, a search of the scientific literature was conducted to identify MMPs associated with medical devices along with a data mining effort that searched for MMPs found by chemistry laboratories that test medical devices. Failure rates for the RPT were also studied. Only two of the 24 chemicals were found in medical devices, and they were not pyrogens, plus the RPT failures were not due to MMPs. It was concluded that MMPs do not exist and therefore the RPT could be replaced with a human blood cell test that detects all types of biological pyrogens. Mythology ; Art ; Literature Graphite, nuclear technology, radiation studies
Authors: Lindsey Borton | Kelly Coleman
Source: ALTEX (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Material-mediated pyrogens in medical devices: Myth or reality?_suppl1 Annex G of ISO 10993-11:2017 lists 24 substances that are allegedly material-mediated pyrogens (MMPs) in medical devices and recommends using the rabbit pyrogen test (RPT) for MMP evaluation. We aimed to establish whether medical devices contain MMPs; determine if MMPs are pyrogens or uncouplers of oxidative phosphorylation (UOPs); complete a survey of RPT failures; and develop a UOP screening list. A literature search was conducted to identify MMPs associated with medical devices. Concurrently, data mining was conducted to search for MMPs in medical device extractables databases and collect RPT data from industry and contract research labs. The literature search produced the conclusions: (1) Annex G’s endogenous biological compounds are pyrogenic; (2) Annex G’s drugs and UOP substances are not pyrogenic but thermogenic; (3) numerous other UOPs were identified; and (4) nearly all UOPs are poorly soluble in saline (the RPT’s injection solvent). The data mining found two Annex G MMPs in medical device extracts that were not pyrogenic and confirmed that the RPT failure rate was low, with investigated failures caused by endotoxin or test incompatibilities, not by Annex G MMPs. Since no pyrogenic Annex G MMPs or saline soluble UOPs were found in medical device extracts, the RPT is unnecessary. If UOPs are detected during chemical characterization studies, an ISO 10993-17:2023 toxicological risk assessment can be used to determine their hazard potential. Residual biological contamination can be evaluated with the human monocyte activation test, which detects all biological pyrogens. The term “MMP” is inaccurate and obsolete. Plain language summary Pyrogens cause fevers in mammals. Medical devices contaminated with bacterial components or chemicals generate a material-mediated pyrogenic (MMP) response. The rabbit pyrogen test (RPT) is used to detect MMPs even though its accuracy is questionable. An international standard lists 24 chemicals that are alleged to be medical device MMPs. To evaluate this belief, a search of the scientific literature was conducted to identify MMPs associated with medical devices along with a data mining effort that searched for MMPs found by chemistry laboratories that test medical devices. Failure rates for the RPT were also studied. Only two of the 24 chemicals were found in medical devices, and they were not pyrogens, plus the RPT failures were not due to MMPs. It was concluded that MMPs do not exist and therefore the RPT could be replaced with a human blood cell test that detects all types of biological pyrogens. Mythology ; Aesthetics ; Art ; Literature Graphite, nuclear technology, radiation studies
Authors: Ilgar Baghishov | Jan Janßen | Graeme Henkelman | Danny Pérez
Source: Digital Discovery (article, 2025-11-18)
Field: Materials Science — Materials Chemistry

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost Simultaneously tuning DFT convergence, data selection, and energy-force weights reveals a Pareto front of optimal MLIPs. This minimizes costs by tailoring the MLIP to the specific accuracy requirements of the target application. Interatomic potential ; Multi-objective optimization ; Pareto principle ; Computation ; Minification ; Experimental data Machine Learning in Materials Science ; Quantum many-body systems ; Ferroelectric and Negative Capacitance Devices