jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ryo Murakami | Kenji Nagata | Yoshitaka Matsushita | Masahiko Demura
Source: ArXiv.org (preprint, 2025-01-16)
Field: Materials Science — Materials Chemistry

Rapid, Comprehensive Search of Crystalline Phases from X-ray Diffraction in Seconds via GPU-Accelerated Bayesian Variational Inference In analysis of X-ray diffraction data, identifying the crystalline phase is important for interpreting the material. The typical method is identifying the crystalline phase from the coincidence of the main diffraction peaks. This method identifies crystalline phases by matching them as individual crystalline phases rather than as combinations of crystalline phases, in the same way as the greedy method. If multiple candidates are obtained, the researcher must subjectively select the crystalline phases. Thus, the identification results depend on the researcher's experience and knowledge of materials science. To solve this problem, we have developed a Bayesian estimation method to identify the combination of crystalline phases, taking the entire profile into account. This method estimates the Bayesian posterior probability of crystalline phase combinations by performing an approximate exhaustive search of all possible combinations. It is a method for identifying crystalline phases that takes into account all peak shapes and phase combinations. However, it takes a few hours to obtain the analysis results. The aim of this study is to develop a Bayesian method for crystalline phase identification that can provide results in seconds, which is a practical calculation time. We introduce variational sparse estimation and GPU computing. Our method is able to provide results within 10 seconds even when analysing $2^{50}$ candidate crystalline phase combinations. Furthermore, the crystalline phases identified by our method are consistent with the results of previous studies that used a high-precision algorithm. Inference ; Bayesian inference ; Bayesian probability ; Diffraction ; Computer science ; Computer graphics (images) ; Algorithm ; Materials science ; Artificial intelligence ; Optics ; Physics X-ray Diffraction in Crystallography ; Machine Learning in Materials Science
Authors: Shailesh Sonawane | Ravi Sekhar | Arundhati Warke | S. S. Thipse | S. D. Rairikar | Prasanna S Sutar | Debjyoti Bandyopadhyay | Ajinkya Jadhav
Source: Journal Européen des Systèmes Automatisés (article, 2025-01-31)
Field: Materials Science — Materials Chemistry

Diesel Ethanol Blends in Genset Engine: Ensuring Diesel-Like Performance at Reduced Emissions Using Optimal Cetane Enhancer-Based Additive Composition Cetane number ; Diesel fuel ; Composition (language) ; Ethanol ; Automotive engineering ; Diesel engine ; Environmental science ; Waste management ; Chemistry ; Organic chemistry ; Engineering ; Biodiesel Catalytic Processes in Materials Science ; Advanced Combustion Engine Technologies
Authors: Xianwen Kan
Source: Curriculum and Teaching Methodology (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Construction and Practice of First-Class Course of Analytical Chemistry As an important carrier, course is a significant way to improve the quality of talents training. Based on the core idea of "placing the development of students in the focus", Analytical Chemistry course in Anhui Normal University turns the architecture from "classroom, teacher, book" to "student, real case, application". The various measures including teaching content optimization, the curriculum ideological and political education, discipline frontier, and innovation practice have been carried out within the whole teaching process, achieving the organic integration of students' knowledge, abilities and qualities. Through the construction of on- and off-line three-dimensional teaching resources, the course establishes the teaching model of "pre-class, in-class, and after-class". Through the case teaching method, the course teaching team guides the students to adopt the learning form of independent exploration and cooperative communication, so as to actively acquire knowledge and cultivate abilities. After years of construction and practice in teaching content, method, evaluation, and the mean of education, Analytical Chemistry course not only efficiently improves the teaching effects, but also realizes the organic unity of the knowledge-transference, ability-improvement, and value-guidance. Course (navigation) ; Class (philosophy) ; Mathematics education ; Chemistry ; Computer science ; Mathematics ; Engineering ; Artificial intelligence Various Chemistry Research Topics ; Educational Reforms and Innovations ; Innovative Teaching Methods
Authors: Dmitry A. Mylnikov | Ilya V. Safonov | Mikhail Kashchenko | Kostya S. Novoselov | D. A. Bandurin | A. I. Chernov | Dmitry Svintsov
Source: npj 2D Materials and Applications (article, 2025-11-13)
Field: Materials Science — Materials Chemistry

Hysteresis-controlled Van der Waals tunneling infrared detector enabled by selective layer heating Abstract Mid-infrared (mid-IR) photodetectors play a crucial role in various applications, including the development of biomimetic vision systems that emulate neuronal function. In this work, we demonstrate a new infrared photodetector based on graphene/boron nitride/graphene tunneling heterostructure combining perception and memory functions. The detection principle is based on the shift of the N -shaped tunneling resonant feature in the I - V –curve upon infrared illumination. In the current-biased mode, such a shift results in a strong voltage “jump” (0.05−1 V) to another branch of the I - V –characteristic that persists after switching the radiation off. As a result, the structure can be considered as a visual neuron that combines perception and memory functions. More interestingly, the direction of voltage switching depends on laser beam position, adding extra recognition functionality to our perception device. The observed phenomena are explained within the theory of selective light-induced heating of electrons in the graphene layers, and the tunneling of hot carriers. Photodetector ; Quantum tunnelling ; Infrared ; van der Waals force ; Biasing ; Heterojunction ; Detector ; Electron ; Voltage Graphene research and applications ; 2D Materials and Applications ; Neural Networks and Reservoir Computing
Authors: Zhuoyan Zhong | Yan Li | Zhengyang Tang | Zhanyang Yu | Chengxiang Liu | Guang Li | Shun Yu | Yexing Wang
Source: Electronics (article, 2025-12-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research on the Vibration Characteristics of the Core of Power Transformers Considering the Effect of Transformer Oil Taking a large single-phase generator transformer product as the research object, this paper applied the finite element simulation method to analyze the vibration characteristics of its core. Firstly, through the analysis of vibration theory, the vibration laws and characteristics of the core are clarified, and a three-dimensional equivalent model of the transformer is constructed. The B-H curve of the silicon steel sheet is measured through experiments and used for the assignment of the core material when calculating the electromagnetic field later. Then, based on the simulation calculation of multi-physical field coupling, the no-load current on the primary side, the distribution and variation characteristics of the magnetic field inside the core are solved and analyzed. On this basis, the sequential coupling method was adopted to solve the displacement distribution of the core vibration and the displacement changes at different position points and conduct a comparative analysis. Subsequently, the accuracy of the simulation calculation method was verified through the test of a small prototype. Finally, based on the comparison of the dry and wet modal simulation results, the impact of transformer oil on the vibration characteristics of the core was evaluated and analyzed. It can be seen from the analysis that the core vibration is generally more intense at the upper part and corners; the impact of the internal oil flow on the vibration of the body of large transformers is relatively complex and thus cannot be ignored. Vibration ; Transformer ; Finite element method ; Magnetic core ; Distribution transformer ; Modal analysis ; Rotary variable differential transformer ; Normal mode ; Electromagnetic field Magnetic Properties and Applications ; Power Transformer Diagnostics and Insulation ; Advanced Electrical Measurement Techniques
Authors: Peter Liu | Harriet R. Ferguson | Nikola I. Gushterov | Benedikt M. Kessler | Geoffrey Liu | Andreas Halner | Luke Hankey | Iliyana Kaneva | Mrunmayee Dupalliwar | Junetha Syed | Emma Mi | Ella Mi | Daniel Szulc | Devalben Patel | Luna Jia Zhan | Román Fischer
Source: Research Square (preprint, 2025-10-31)
Field: Chemistry — Spectroscopy

Multidimensional proteomics and explainable AI feature selection identify cross-platform lung cancer molecular signature in blood plasma Proteomics ; Feature selection ; Lung cancer ; Biomarker ; Concordance ; Cancer ; Biomarker discovery ; Cancer biomarkers Advanced Proteomics Techniques and Applications ; Clusterin in disease pathology ; Ferroptosis and cancer prognosis
Authors: Antonio Llop | Lorena Tremiño | Asunción Contreras
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2025-12-30)
Field: Materials Science — Materials Chemistry

Mutational analyses reveal PLP-independent functions at PipY, the cyanobacterial paradigm for pyridoxal-phosphate binding proteins Abstract Pyridoxal-phosphate binding proteins (PLPBP) are involved in the homeostasis of B 6 vitamers and amino/keto acids, share a high degree of sequence conservation and are represented in all three domains of life. Despite the obligate presence of the catalyst cofactor PLP, attempts to show enzymatic activity have been unsuccessful. Instead, evidence of RNA binding activity has been provided for several members of the family. Here we use PipY, one of the few PLBPB members studied so far, as a model system to address the phenotypic impact in the cyanobacterium Synechococcus elongatus of mutations K26A, P63L and R210Q, which respectively prevent PLP binding or are equivalent to those conferring B 6 -dependent epilepsy in humans with a recessive inheritance pattern. We found that while mutation K26A at the PLP-binding residue abrogated all phenotypes associated to PipY overexpression and toxicity, P63L and R210Q behaved as dominant gain-of-function mutations that inhibited bacterial growth. We provide in vivo evidence of PipY performing PLP-independent functions, in which mutant variant PipY K26A but not PipY P63L or PipY R210Q would be defective. A model integrating our observations with previous data from other organims and PLPBP variants is discussed. Mutant ; Phenotype ; Mutation ; Obligate ; RNA-binding protein ; Plasma protein binding ; Repressor ; Conserved sequence ; Binding site Enzyme Structure and Function ; Bacterial Genetics and Biotechnology ; Biomedical Research and Pathophysiology
Authors: 卢鸿玮 Lu Hongwei | 周慧慧 Zhou Huihui | 刘婵 Liu Chan | 龚青山 Gong Qingshan
Source: Chinese Journal of Lasers (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

一种轻量级焊缝表面缺陷检测方法 针对焊缝缺陷检测过程中细小缺陷存在漏检和误检以及模型计算复杂度高的问题，提出了一种基于YOLOv8n进行改进的焊缝缺陷检测算法DFAM-YOLO-P。具体改进措施包括：设计细节增强共享轻量级检测头DESLDH，降低模型的计算复杂度；设计特征聚焦扩散网络FFDN，使模型在特征融合时保留更多的上下文信息；设计多尺度高效能卷积MSHEConv，降低模型的参数量和计算量；引入ADown下采样，提高模型对细小缺陷特征的识别精度；采用通道剪枝的方法去除模型中冗余的网络结构，降低模型的复杂度。此外，还构建了包含4种缺陷类型的焊缝表面缺陷数据集WSD-DET。实验结果表明：在WSD-DET数据集上，DFAM-YOLO-P的平均精度达到99.4%，参数量和计算量分别为1.60×106和5.8×109，优于主流的算法模型；同时，其每秒帧数可达270.3，满足实时检测的需求。在NEU-DET和VOC2012数据集上，DFAM-YOLO-P模型在更低的计算复杂度下，具有与YOLOv8n相同的检测性能，展现出良好的鲁棒性。 Telmatology ; Fusible alloy ; Metamorphic petrology Machine Learning in Materials Science ; Infrastructure Maintenance and Monitoring ; Advanced Neural Network Applications
Authors: Qin Fu | Philip M. Remes | Jihyeon Lee | C.M.A. Jacob | Dalin Li | Manasa Vegensna | Koen Raedschelders | Ali Haghani | Emebet Mengesha | Philip Debbas | Emily C. Hoedt | Sandy Joung | Susan Cheng | Scott Peterman | Justyna Fert‐Bober | Gil Melmed | Dermot McGovern | Christopher I. Murray | Jennifer E. Van Eyk
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-04-04)
Field: Chemistry — Spectroscopy

Development and Clinical Evaluation of a Multiplexed Health Surveillance Panel Using Ultra High-Throughput PRM-MS in an Inflammatory Bowel Disease Cohort Despite advances in clinical proteomics, translating protein biomarker discoveries into clinical use remains challenging due to the technical complexity of the validation process. Targeted MS-based proteomics approaches such as parallel reaction monitoring (PRM) offer sensitive and specific assays for biomarker translation. In this study, we developed a multiplex PRM assay using the Stellar mass spectrometry platform to quantify 57 plasma proteins, including 21 FDA-approved proteins. Loading curves (11-points) were performed at 4 sample throughputs (100, 144, 180, and 300 samples per day) using independent, optimized, and scheduled PRM methods. Following optimization, an inflammatory bowel disease (IBD) cohort of plasma samples (493 IBD, 509 matched controls) was analyzed at a throughput of 180 SPD. To monitor system performance, the study also included 1,000 additional injections for system suitability tests, low-, middle-, and high-quality controls, washes, and blanks. Using this approach, we observed high quantifiability (linearity, sensitivity, reproducibility) in the PRM assay and consistent in data acquisition across a large cohort. We also validated the candidate IBD markers, C-reactive protein and orosomucoid protein, identified in a recent discovery experiment. Multiplex ; Biomarker ; Proteomics ; Medicine ; Biomarker discovery ; Cohort ; Inflammatory bowel disease ; Oncology ; Bioinformatics ; Computational biology ; Internal medicine ; Disease ; Biology Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Biosensing Techniques and Applications
Authors: G.V. Tsiklauri | Runsheng Zheng | Nicole Kabella | Polina Prokofeva | Christopher J. Pynn | Bernhard Küster
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-04-16)
Field: Chemistry — Spectroscopy

High-performance proteomics at any chromatographic flow rate ABSTRACT Current applications of mass spectrometry-based proteomics range from single cell to body fluid analysis that come with very different demands regarding sensitivity or sample throughput. Additionally, the vast molecular complexity of proteomes and the massive dynamic range of protein concentrations in these biological systems require very high-performance chromatographic separations in tandem with the high speed and sensitivity afforded by mass spectrometer. In this study, we focussed on the chromatographic angle and, more specifically, systematically evaluated proteome analysis performance across a wide range of chromatographic flow rates (0.3 – 50 μL/min) and associated column diameters using a Vanquish Neo UHPLC coupled online to a Q Exactive HF-X mass spectrometer. Serial dilutions of HeLa cell line digests were used for benchmarking and total analysis time from injection-to-injection was intentionally fixed at 60 minutes (24 samples per day). The three key messages of the study are that i) all chromatographic flow rates are suitable for high-quality proteome analysis, ii) capLC (1.5 μL/min) is a very robust, sensitive and quantitative alternative to nanoLC for many applications and iii) showcased proteome, phosphoproteome and drug proteome data provide sound empirical guidance for laboratories in selecting appropriate chromatographic flow rates and column diameters for their specific application. Chromatography ; Volumetric flow rate ; Proteomics ; Flow (mathematics) ; Chemistry ; Mechanics ; Physics ; Biochemistry Advanced Proteomics Techniques and Applications ; Protein purification and stability ; Monoclonal and Polyclonal Antibodies Research
Authors: Laura Conversa Martínez | Lorena Bori Arnal | José Celso Rocha | Aila Coello | A. Tejera | Ana Cobo | Marcos Meseguer
Source: Fertility and Sterility (article, 2025-12-01)
Field: Chemistry — Organic Chemistry

ARTIFICIAL INTELLIGENCE-BASED PREDICTION OF EMBRYO PLOIDY USING A SINGLE BLASTOCYST IMAGE AND IL-6 CONCENTRATION IN SPENT CULTURE MEDIUM Blastocyst ; Embryo ; Ploidy ; Embryo culture ; Tissue culture Wood and Agarwood Research ; Quasicrystal Structures and Properties ; Image Processing and 3D Reconstruction
Authors: 伟 刘 | 姝珏 兰 | 铭 陈
Source: BIO-PROTOCOL (article, 2025-01-01)
Field: Materials Science — Biomaterials

Overview of the Application of SPR Technology in Nature, Science and Cell Journal Publications from 2021 to 2023 5. SPR SPR 80% SPR HBS-EP + 16% SPR PBS-P + 7 SPR 4 HBS Engineering ethics ; Engineering Silk-based biomaterials and applications ; Bacteriophages and microbial interactions ; Advanced Biosensing Techniques and Applications
Authors: Jaime Franco | Naama Drahy | Séverine Divoux | Franck Perez | Arnaud Gautier
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-21)
Field: Chemistry — Organic Chemistry

Chemically responsive protein switches for the precise control of biological activities Controlling the proximity or interaction of proteins with small molecules enables researchers to chemically regulate cellular functions. Here, we leveraged CATCHFIRE (chemically assisted tethering of chimera by fluorogenic induced recognition) — a technology enabling to chemically induce dimerization in a reversible manner — to create chemically responsive proteins switches for the precise and reversible control of various biological activities. CATCHFIRE allowed us to chemically induce the assembly and thus function of various split enzymes — including luciferases, proteases, DNA recombinases. We extended this approach to develop CATCH-ON, a chemically inducible gene expression system relying on the chemically induced dimerization of the DNA-binding domain GAL4 and the truncated transcription factor p65Δ. CATCH-ON allowed us to precisely regulate the expression of cellular enzymes such as proteases, DNA recombinases, or suicide switches, as well as to control the secretion of therapeutically relevant proteins such as insulin. We showed that the CATCH-ON system is fast-acting, reversible, titratable, non-toxic and compatible with other chemically induced dimerization systems, opening exciting possibilities for its application in basic research, biotechnology and cell therapy. Control (management) ; Computer science ; Chemistry ; Computational biology ; Biochemical engineering ; Biology ; Engineering ; Artificial intelligence Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Ubiquitin and proteasome pathways
Authors: Arash Ardakani | Minwoo Kang | Kevin He | Qijing Huang | John Wawrzynek
Source: ArXiv.org (preprint, 2025-02-12)
Field: Materials Science — Materials Chemistry

High-Throughput SAT Sampling In this work, we present a novel technique for GPU-accelerated Boolean satisfiability (SAT) sampling. Unlike conventional sampling algorithms that directly operate on conjunctive normal form (CNF), our method transforms the logical constraints of SAT problems by factoring their CNF representations into simplified multi-level, multi-output Boolean functions. It then leverages gradient-based optimization to guide the search for a diverse set of valid solutions. Our method operates directly on the circuit structure of refactored SAT instances, reinterpreting the SAT problem as a supervised multi-output regression task. This differentiable technique enables independent bit-wise operations on each tensor element, allowing parallel execution of learning processes. As a result, we achieve GPU-accelerated sampling with significant runtime improvements ranging from $33.6\times$ to $523.6\times$ over state-of-the-art heuristic samplers. We demonstrate the superior performance of our sampling method through an extensive evaluation on $60$ instances from a public domain benchmark suite utilized in previous studies. Throughput ; Sampling (signal processing) ; Computer science ; Parallel computing ; Operating system ; Telecommunications Machine Learning in Materials Science
Authors: Bei Liu | Shunda Qiao | Ying He | Yufei Ma
Source: Chinese Optics Letters (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Single off-beam exciting dual-quartz-tuning-fork resonance-enhanced QEPAS trace gas sensing In this Letter, a quartz-enhanced photoacoustic spectroscopy (QEPAS) gas sensor based on a single off-beam acoustic micro-resonator (AmR) and dual quartz tuning forks (QTFs) was demonstrated for the first time, to our knowledge.The sensor offers advantages of a compact sensing structure and high acoustic energy utilization efficiency.The key parameters of the designed off-beam AmR were optimized based on standing wave enhancement characteristics.Water vapor (H 2 O) in the environment was chosen as the target gas to investigate the sensor performance.Under identical experimental conditions, the reported sensor achieved 15.02 times improvement in detection sensitivity compared to the bare QTF-based sensor system, as well as a 1.53 times enhancement over the traditional off-beam QEPAS technique. Trace gas ; TRACE (psycholinguistics) ; Photoacoustic spectroscopy ; Stray light ; Laser beams Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Laser Design and Applications
Authors: Manal Dakhil Sakhil
Source: Kerbala journal of pharmaceutical sciences. (article, 2025-12-31)
Field: Chemistry — Analytical Chemistry

Potential Health Risks Due to Heavy Metals in Indian Rice Available in Karbala Markets, Iraq Background: Hypothyroidism, characterized by insufficient thyroid hormone production by This study aims to assess the concentrations of six heavy metals, lead (Pb), cadmium (Cd), chromium (Cr), Nickel (Ni), Arsenic (As), and Selenium (Se), in samples of Indian basmati rice available in Karbala markets, Iraq. The concentrations of (As, Cr, Se, Ni, Pb, and Cd) were measured using atomic absorption spectroscopy (AAS), to evaluate the potential human health risks associated with the consumption of this rice, several health risk assessment parameters were calculated, including the Estimated Daily Intake (EDI), Target Hazard Quotient (THQ), Hazard Index (HI), and Cancer risk (CR). The average concentrations of As, Cr, Se, Ni, Pb, and Cd in the analyzed rice samples were 94.77, 326.06, 132.58, 179.39, 164.42, and 156.90 µg/kg, respectively. The average value of the Hazard Index (HI) was 4.242, which exceeded safe levels. The corresponding average carcinogenic risk (CR) values for As, Cr, Ni, Pb, and Cd were 8.21×10-04, 8.71×-04, 9.40×10-04, 8.05×10-06, and 5.70×10-03, respectively. However, the concentrations of As and Cd in several samples exceeded the maximum permissible limits set by European Union regulations. The calculated health risk indicators (EDI, THQ, HI, and CR) remained within internationally recognized safe exposure levels. In conclusion, although specific heavy metal concentrations in Indian basmati rice sold in Karbala exceed regulatory limits, the overall risk to human health from regular consumption appears minimal under current dietary exposure scenarios. Continuous monitoring and stricter import quality control are recommended to ensure long-term food safety for the local population. Hazard quotient ; Health risk assessment ; Cadmium ; Arsenic ; Risk assessment ; Hazard ; Human health ; Heavy metals Heavy Metals in Plants ; Heavy metals in environment ; Heavy Metal Exposure and Toxicity