jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Louis Alaerts | Jesse Schimpf | Xinyan Li | Jiongzhi Zheng | Ella Banyas | Neaton, Jeffrey B. | Griffin, Sinéad M. | Yimo Han | Lane Martin | Geoffroy Hautier
Source: ArXiv.org (article, 2026-01-08)
Field: Materials Science — Materials Chemistry

Discovery of a new weberite-type antiferroelectric: La3NbO7 Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known antiferroelectrics are relatively scarce and mainly based on a limited set of perovskite materials and their alloys (e.g., PbZrO$_3$, AgNbO$_3$, NaNbO$_3$). Here, a new family of lead-free, weberite-type antiferroelectrics, identified through a large-scale, first-principles computational search is introduced. The screening methodology, which connects lattice dynamics to antipolar distortions, predicted that La$_3$NbO$_7$ could exhibit antiferroelectricity. We confirm the prediction through the synthesis and characterization of epitaxial La$_3$NbO$_7$ thin films, which display the signature double hysteresis loops of an antiferroelectric material as well as clear evidence of an antipolar ground state structure from transmission electron microscopy. The antiferroelectricity in La$_3$NbO$_7$ is simpler than most known antiferroelectrics and can be explained by a Kittel-type mechanism involving the movement of niobium atoms in an oxygen octahedron through a single phonon mode which results in a smaller change in the volume during the field-induced phase transition. Additionally, it is found that La$_3$NbO$_7$ combines a high threshold field with a high breakdown field ($\approx$ 6MV/cm) - which opens up opportunities for energy-storage applications. This new weberite-type family of materials offers many opportunities to tune electrical and temperature response especially through substitutions on the rare-earth site. Ultimately, this work demonstrates a successful data-driven theory-to-experiment discovery of an entirely new family of antiferroelectrics and provides a blueprint for the future design of ferroic materials. Antiferroelectricity ; Perovskite (structure) ; Phase transition ; Hysteresis ; Lattice (music) ; Superconductivity ; Phase (matter) Machine Learning in Materials Science ; Chemical and Physical Properties of Materials ; Electronic and Structural Properties of Oxides
Authors: Ahmed S. El-tahlawy | Mohamed Aly Saad Aly | Stefano Cinti | Aziz Amine | Waleed Alahmad
Source: ACS Measurement Science Au (article, 2026-04-13)
Field: Chemistry — Analytical Chemistry

Epitope-Imprinted Polymers for Selective Recognition of Bacterial Proteins: From Design to Analytical Applications Epitope-imprinted polymers (EIPs) represent an advanced evolution of molecular imprinting technology for selective bacterial recognition. By using short, surface-exposed peptide fragments derived from bacterial proteins rather than whole cells or full-length proteins, EIPs enable the formation of structurally defined and chemically robust recognition cavities with improved accessibility, stability, and reproducibility. To the best of our knowledge, this review provides the first dedicated and focused overview of EIPs in bacterial detection. The fundamental principles of epitope imprinting are discussed, including rational epitope selection, computational modeling, monomer optimization, imprinting strategies (bulk, surface, nanoMIP, and electropolymerization), and template removal approaches. Representative applications targeting clinically significant pathogens such as Mycobacterium leprae, Salmonella Typhi, and Neisseria meningitidis are critically examined, highlighting analytical performance parameters including detection limits, imprinting factors, selectivity in complex biological matrices, and integration with electrochemical and piezoelectric transducers. In addition to summarizing current achievements, this review evaluates practical limitations related to epitope accessibility, matrix interference, fabrication reproducibility, scalability, and hospital-based implementation. Emerging strategies, including AI-assisted epitope design, multiepitope imprinting, nanomaterial-enhanced architectures, and portable point-of-care systems, are discussed as potential solutions to improve robustness and translational applicability. By consolidating current progress and identifying key scientific and technological gaps, this work clarifies the position of EIPs as promising synthetic recognition elements for next-generation bacterial diagnostics in clinical, food safety, and environmental monitoring. Epitope ; Molecular recognition ; Molecular imprinting ; Rational design ; Molecularly imprinted polymer ; Reusability ; Immune recognition ; Biosensor Analytical chemistry methods development ; Biosensors and Analytical Detection ; Bacterial Identification and Susceptibility Testing
Authors: Tadaaki Matsuzaka | Aira Matsugaki | Takayoshi Nakano
Source: Biomaterials (article, 2026-03-04)
Field: Materials Science — Surfaces, Coatings and Films

A VITA Index for predicting cytocompatibility of metallic biomaterials based on ion release and toxicity Biocompatibility and cytocompatibility are critical early considerations in the development of metallic biomaterials for implantable devices; however, conventional in vitro cytotoxicity evaluations typically assess corrosion behavior or cytotoxicity independently and fail to account for their coupled effects on metal-ion release-driven cytocompatibility. Here, we present a novel Velocity-Ion Toxicity-Affinity (VITA) Index-a quantitative and mechanistically informed framework that integrates electrochemical dissolution (corrosion) behavior with ion-specific cytotoxicity to evaluate in vitro biocompatibility governed by metal-ion release. By combining corrosion profiling with cell-based cytocompatibility assays (using osteoblasts and fibroblasts as a representative model), the VITA Index demonstrates first-order accuracy, capturing robust correlations between ion-release kinetics and cell viability across both established biomedical alloys and emerging materials, including high-entropy alloys. The VITA Index enables rapid and mechanistically informed screening of candidate metallic biomaterials and provides a practical framework for in vitro biocompatibility assessment, cytotoxicity prediction, and data-driven alloy design for future implant applications. Toxicity ; Metal ; Ion ; Index (typography) ; Metal ions in aqueous solution ; Ion implantation Electron and X-Ray Spectroscopy Techniques ; Graphene and Nanomaterials Applications ; Trace Elements in Health
Authors: Rama AlHamidi | Monir Aljaradli | Mohammad Istiaque Hossain | A. Salhi | Brahim Aïssa | A. Abutaha
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Materials Science — Materials Chemistry

Rapid Room-Temperature Screening of Thermoelectric Power Factors in Thin Films Seebeck coefficient ; Thermoelectric effect ; Thermoelectric materials ; Thermocouple ; Thin film ; Thermal conductivity ; Electrical resistivity and conductivity ; Thermoelectric generator Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Transition Metal Oxide Nanomaterials
Authors: Louis Alaerts | Jesse Schimpf | Xinyan Li | Jiongzhi Zheng | Ella Banyas | Neaton, Jeffrey B. | Griffin, Sinéad M. | Yimo Han | Lane Martin | Geoffroy Hautier
Source: arXiv (Cornell University) (preprint, 2026-01-08)
Field: Materials Science — Materials Chemistry

Discovery of a new weberite-type antiferroelectric: La3NbO7 Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known antiferroelectrics are relatively scarce and mainly based on a limited set of perovskite materials and their alloys (e.g., PbZrO$_3$, AgNbO$_3$, NaNbO$_3$). Here, a new family of lead-free, weberite-type antiferroelectrics, identified through a large-scale, first-principles computational search is introduced. The screening methodology, which connects lattice dynamics to antipolar distortions, predicted that La$_3$NbO$_7$ could exhibit antiferroelectricity. We confirm the prediction through the synthesis and characterization of epitaxial La$_3$NbO$_7$ thin films, which display the signature double hysteresis loops of an antiferroelectric material as well as clear evidence of an antipolar ground state structure from transmission electron microscopy. The antiferroelectricity in La$_3$NbO$_7$ is simpler than most known antiferroelectrics and can be explained by a Kittel-type mechanism involving the movement of niobium atoms in an oxygen octahedron through a single phonon mode which results in a smaller change in the volume during the field-induced phase transition. Additionally, it is found that La$_3$NbO$_7$ combines a high threshold field with a high breakdown field ($\approx$ 6MV/cm) - which opens up opportunities for energy-storage applications. This new weberite-type family of materials offers many opportunities to tune electrical and temperature response especially through substitutions on the rare-earth site. Ultimately, this work demonstrates a successful data-driven theory-to-experiment discovery of an entirely new family of antiferroelectrics and provides a blueprint for the future design of ferroic materials. Antiferroelectricity ; Perovskite (structure) ; Phase transition ; Hysteresis ; Lattice (music) ; Superconductivity ; Phase (matter) Machine Learning in Materials Science ; Chemical and Physical Properties of Materials ; Electronic and Structural Properties of Oxides
Authors: Yu Li | Zhouyi Pan | Shihao Zhang | Yali Luo | Rui Ren | Hoang Kim Lam | Dongmei Lei | V.H. Giang Phan | Thavasyappan Thambi | Yi Li
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2026-03-11)
Field: Materials Science — Polymers and Plastics

Multifunctional ion-conductive hydrogels for energy regulation and fire-safety systems enabled by thermoresponsive micelle assembly Self-healing hydrogels ; Optical transparency ; Transparency (behavior) ; Smart material ; Micelle ; Scalability ; Polymerization Flame retardant materials and properties ; Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials
Authors: Shunyu Mao | Peidong Chen
Source: Carbohydrate Research (article, 2026-03-27)
Field: Chemistry — Organic Chemistry

Frontiers in polysaccharide biosynthesis: Decoding the catalytic logic of enzymes for future applications Enzyme ; Polysaccharide ; Decoding methods ; Catalysis ; Logic gate Carbohydrate Chemistry and Synthesis ; Polysaccharides Composition and Applications ; Polysaccharides and Plant Cell Walls
Authors: Ao Zhang | Yichen Sun | Shijie Zhang | Yibin Feng | Kang Ding | Tao Luo
Source: BIO Integration (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

From Ambiguity to Precision: Carbon Dots Bridge Traditional Charcoal Medicine and Modern Nanomedicine Traditional Chinese Medicine (TCM) provides rich pharmacological resources, among which charcoal medicine is a distinctive product of carbonization techniques. Renowned for its anti-inflammatory, hemostatic, and antidiarrheal properties, charcoal medicine has faced developmental limitations because of its unclear pharmacological mechanisms. The emergence of carbon dots (CDs), a nanomaterial with excellent biocompatibility and biochemical versatility, has provided novel perspectives in charcoal medicine. TCM-CDs, derived from TCM precursors such as charcoal medicine, serve as a bridge between traditional practices and modern nanomedicine. Combining high-temperature processing and advanced synthesis enables TCM-CDs to retain therapeutic properties while gaining nanoscale features. These molecules have shown potential in the treatment of neurological disorders, inflammation, and metabolic diseases, and in applications such as biomedical imaging and diagnostics. However, challenges such as incomplete structural characterization, inconsistent synthesis, and limited clinical validation remain. Future research should use advanced analytical methods, artificial intelligence (AI), and standardized protocols to achieve scalable production and quality control. Guided by TCM’s holistic philosophy, multifunctional TCM-CDs have potential to enhance therapeutic effects. By bridging traditional practices and modern nanomedicine, TCM-CDs highlight the modernization of charcoal medicine, and may open avenues for innovation and advancement in TCM research. Charcoal ; Nanomedicine ; Bridge (graph theory) ; Bridging (networking) ; Modern medicine ; Modalities Carbon and Quantum Dots Applications ; Curcumin's Biomedical Applications ; Berberine and alkaloids research
Authors: Wei-Sheng Wang | Kensei Terashima | Yoshihiko Takano
Source: Science and Technology of Advanced Materials Methods (article, 2026-01-23)
Field: Materials Science — Materials Chemistry

Orchestration of heterogeneous experimental machines via ROS2 for automated bulk intermetallic synthesis With advances in informatics applied to materials science, predicting the physical properties of numerous materials has become increasingly feasible, creating a growing demand for their experimental validation. It has been expected that the integration of robotic systems into experimental materials science excels at efficiently performing repetitive and time-consuming tasks without the need for human intervention, thus significantly increasing throughput and reducing the risk of human error, while there have been a limited number of reports tackled the synthesis process of solid bulk material so far possibly because of the complex as well as a wide variety of processes to deal with. In this paper, we report an automated arc melting system controlled by a robot operating system 2 (ROS2). Taking advantage of ROS2, we have constructed a machine that can handle multiple experimental apparatuses simultaneously with flexibility for future expansion of functions. The constructed machine is capable of not only performing repeated operation of a specific process but also dealing with multiple elements for synthesis of intermetallic compounds. The system is expected to accelerate experimental validation of data-driven materials exploration. Flexibility (engineering) ; Process (computing) ; Throughput ; Intermetallic ; Variety (cybernetics) ; Robot Machine Learning in Materials Science ; Additive Manufacturing Materials and Processes ; Intermetallics and Advanced Alloy Properties
Authors: Iqbal Ahmed | Yasir Iqbal | Ijaz Hussain | Muhammad Arsalan Dilbraiz | Hira Zulfiqar | Shahzad Ali Shahid Chatha | Sami Ullah
Source: Materials Circular Economy (article, 2026-03-17)
Field: Materials Science — Biomaterials

Recent Developments on Natural Polymers as Viable Alternatives to Conventional Materials for Sustainable Packaging Natural (archaeology) ; Natural polymers ; Plastic packaging ; Sustainability ; Polymer Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites
Authors: Printy Dhadwal | Diksha Verma | Sukhbir Singh Tamber | Ramica Sharma
Source: Current Applied Polymer Science (article, 2026-04-07)
Field: Materials Science — Biomaterials

Revolutionizing Drug Delivery: Biodegradable Polymeric Nanoparticlesfor Enhanced Therapeutic Efficacy Conventional drug delivery systems are often limited by poor bioavailability, premature drug degradation, and lack of targeted release, underscoring the need for innovative carriers that enhance therapeutic efficacy. Biodegradable polymeric nanoparticles (PNPs) have emerged as a promising solution, yet their design–function relationships and translational potential remain fragmented across the literature. This review provides a comprehensive overview of current advances in the synthesis, structural engineering, and biomedical applications of biodegradable PNPs. Biocompatible polymers such as chitosan, poly(lactic-co-glycolic acid) (PLGA), and poly(lactic acid) (PLA) are highlighted for their ability to encapsulate therapeutic agents and enable controlled release at disease-specific sites. Fabrication techniques, including electrospraying, emulsion–solvent evaporation, and nanoprecipitation, are discussed in relation to particle size, drug-loading capacity, and release kinetics. Special emphasis is placed on surface modification strategies such as PEGylation and ligand conjugation that extend circulation time and achieve precise tissue targeting. In addition, preclinical evaluations of in vitro and in vivo performance are summarized, focusing on stability, safety profiles, and therapeutic outcomes. By integrating design principles, mechanistic insights, and translational challenges, this study offers a critical assessment of the state of the art in biodegradable PNPs. We conclude that PNPs hold strong potential for personalized and sustained therapies with reduced side effects. Remaining challenges, such as scalable manufacturing, long-term stability, and immunogenicity, must be addressed, and emerging solutions, including AI-guided design and hybrid polymer systems, provide promising avenues for future research Biocompatible material ; PEGylation ; Drug delivery ; Drug ; Biodegradable polymer ; Targeted drug delivery ; Drug carrier Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Electrohydrodynamics and Fluid Dynamics
Authors: Li Chen | Guifen Sun | Jingle Duan | Pu Wang | Chuizhou Meng
Source: Advanced Fiber Materials (article, 2026-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ivy-Inspired Double-Spiral Gel Fibers with Multifunctional Sensing and Electromagnetic Interference Shielding Properties Toward Wearable Health Care and Monitoring Triboelectric effect ; Electromagnetic shielding ; Electromagnetic interference ; Nanogenerator ; Electrical conductor ; EMI ; Wearable computer Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; Smart Materials for Construction
Authors: Nathan Brown
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2026-04-13)
Field: Materials Science — Materials Chemistry

The Edinburgh Model: A Self-Guided Walking Tour of Scientific, Medical, and Computational Heritage in the Scottish Enlightenment and Modernity Step into Edinburgh’s rich scientific heritage on a self-guided walking tour that uncovers the ideas, people, and discoveries shaping modern molecular science. From early chemical insights to the foundations of data-driven drug design, this journey reveals how curiosity, experimentation, and innovation continue to influence how we understand and design molecules today. Perfect for anyone fascinated by the hidden stories behind science, this walk invites you to see the city through a lens of discovery and inspiration. © Nathan Brown, 2026 (nathan@croftware.com) Modernity ; Enlightenment ; Scottish Enlightenment ; Scientific discovery ; Cultural heritage Machine Learning in Materials Science ; History and advancements in chemistry ; Historical and Scientific Studies
Authors: Sabir Z. Sharipov
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2026-03-26)
Field: Materials Science — Materials Chemistry

Data Science Optimization Frameworks for Computationally Efficient Scientific Simulation: A Cross-Domain Narrative Review This is a preprint of a narrative review with original experimental validation. Artificial intelligence and scientific simulation workloads impose substantial computational and energy costs, limiting access for researchers and institutions without large budgets. This paper proposes a four-tier data science optimization framework for computationally efficient scientific simulation across five domains: healthcare digital twins, computational chemistry, computational neuroscience, manufacturing optimization, and digital olfaction. The review synthesizes evidence for four tiers: (1) domain-informed feature engineering and dimensionality reduction, (2) surrogate modeling and physics-informed learning, (3) transfer learning and data-efficient adaptation, and (4) model compression and inference acceleration. Original experiments across six publicly available proxy datasets and a controlled ANI-2x molecular benchmark identify empirical boundary conditions for framework applicability. In particular, transfer learning can produce negative results when source and target domains have different generative processes; the framework fails when baseline predictability is too low (R² < 0.3); and compression effectiveness depends on upstream model quality. A controlled wall-clock benchmark against the ANI-2x physics potential demonstrates 10²–10³× surrogate speedup with R² = 0.984 on identical molecular conformations. All experiments were conducted using freely available computing resources. Working Paper / Preprint — Not yet peer-reviewed. Inference ; Benchmark (surveying) ; Curse of dimensionality ; Predictability ; Surrogate model ; Computational model ; Uncertainty quantification ; Preprint ; Dimensionality reduction Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Model Reduction and Neural Networks
Authors: Qi Zhang | Guoxin Liu
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

Progress of stimuli-responsive fluorescent materials with time-dependent optical properties for information anti-counterfeiting and encryption Encryption ; Information storage ; Nanodot ; Perovskite (structure) ; Information security ; Smart material Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications ; Metal-Organic Frameworks: Synthesis and Applications