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Explosive shock wave exposure leads to age-accelerated motor and sensory decline in C. elegans
(2026)
Background
Military and law enforcement personnel are routinely exposed to shock waves from weapon systems and explosive devices during training and operations. Even when such shock wave exposure results in mild traumatic brain injury (mTBI) without abnormalities on routine imaging, persistent neurological symptoms may occur. Yet, the biological processes that link an acute blast wave insult to progressive neuronal dysfunction remain poorly defined.
Methods
We established Caenorhabditis elegans nematodes as a genetically accessible animal model for blast-related mTBI (br-mTBI). Animals were exposed in gelatin to shock waves generated by a custom-built shock wave generator (SWG), which produces explosive shock waves with an abrupt overpressure peak followed by a negative pressure phase. The resulting pressure-time curves are very similar to the profiles of conventional explosives in free-field setups. To enable mechanistic studies under controlled laboratory conditions, we developed a complementary platform using a medical radial extracorporeal shock wave therapy (rESWT) device. Motor behavior, mechanosensory function, neuronal morphology and cytoskeletal integrity were analyzed during aging.
Results
SWG-derived shock waves induced immediate but reversible motor and sensory deficits, followed by an accelerated age-dependent decline in movement and touch sensitivity. The rESWT platform accurately reproduced these phenotypes. Touch receptor neurons showed progressive structural abnormalities, including degeneration, alongside acute PTL-1/Tau mislocalization consistent with cytoskeletal injury.
Conclusions
Defined shock wave exposure is sufficient to provoke long-term neuronal functional decline in C. elegans, accompanied by structural deterioration and premature neurodegeneration. This tractable model enables lifelong phenotyping and mechanistic dissection of how an acute shock wave insult progresses to chronic neuronal dysfunction, and provides a scalable platform for identifying molecular and pharmacological modifiers that promote resilience.
Phonons play an essential role in condensed matter physics, influencing key phenomena such as vibrational entropy, thermal conductivity, superconductivity, ferroelectricity, and photoluminescence spectra. Here, we present a comprehensive database of harmonic phonon properties, constructed using automated high-throughput (HT) density functional theory (DFT) calculations for 26,413 compounds. The database covers materials with all seven crystal systems and includes primitive cells with up to 60 atoms. In this work, phonons were computed using DFT-based (PBEsol level of theory) second-order interatomic force constants (IFCs), obtained from perturbed supercell calculations and fitted using either least-squares or LASSO-based regression depending on the number of required finite displacements. The phonon workflow is implemented in the HT software Atomate2, incorporating Pheasy, a compressive sensing lattice dynamics code. Within this framework, space group and point group symmetries, as well as the acoustic sum rule and rotational invariance constraints, are applied to the force constants to ensure physical accuracy and reduce numerical errors. This approach offers a substantial computational speedup compared to both the traditional finitedisplacement method and density functional perturbation theory, while maintaining accuracy comparable to both. The resulting phonon database includes phonon dispersions, phonon density of states (DOS), and derived thermodynamic properties such as Helmholtz free energy (F ), entropy (S), and constant-volume heat capacity (CV). Our work not only establishes an HT methodology for phonon calculations, but also delivers a large-scale phonon database accessible to Materials Project (MP) users for a range of applications, including materials screening and follow-up computational studies.
Spin-Polarized Electronic Structure and Chemical Bonding Data for 2,500+ Halide Double Perovskites
(2026)
Halide double perovskites (ABB'X) are a long-known class of materials that has recently been rediscovered for diverse applications, including photovoltaics, photocatalysis, and radiation detection. Their doubled unit cell provides immense chemical tunability, allowing the incorporation of magnetic ions and enabling access to a wide range of electronic-structure features, including different band-edge characters, alignments, and symmetries. Magnetic elements may further introduce spin degrees of freedom and magnetic behaviour, thereby broadening the functional landscape of these compounds. Here, we present the first comprehensive database of spin-polarised electronic-structure data for all halide double perovskites predicted to be stable by the recently introduced tolerance factor by Bartel et al. The dataset focuses on the CsBB'X family, with X = I, Br, Cl, and F, and includes density of states (DOS) for 2,500 compounds, calculated using hybrid-functional density functional theory. Among these, 719 compounds exhibit band gaps in the visible range and 118 display half-metallic character. In addition, we provide chemical-bonding analysis using \textsc{lobster}, which provides insights into orbital interactions across the dataset. To facilitate exploration, we further offer UMAP-based visualisations and an interactive app for systematic investigation of chemical composition, electronic structure, and magnetic properties.
Rapid detection and localization of liquid fuel spills is critical for first responders assessing fire and health hazards, yet current methods require ground-based sampling or specialized instrumentation, limiting their practicality for wide-area emergency response. We present a drone-based passive colorimetric sensor system using test strips impregnated with Nile red, similar to colored confetti. Nile red is a solvatochromic dye that undergoes distinct visible color transitions upon exposure to different liquids. The dye is embedded within a polymer matrix that minimizes leaching while providing high optical contrast between dry, water-exposed, and fuel-exposed states. The sensor strips exhibit solvent-specific colorimetric responses within one minute of exposure, readily detectable by standard RGB cameras mounted on unmanned aerial vehicles (UAV) at altitudes up to 50 m. Automated classification was validated at 20 m altitude, enabling remote surveillance of contaminated surfaces without specialized equipment. Color-corrected image analysis using Calibrite ColorChecker calibration ensures reliable interpretation under variable field illumination (625–77,000 lux). Systematic laboratory evaluation of twelve fossil and bio-derived fuels revealed characteristic hue shifts that clearly discriminate ethanol-containing gasoline blends from diesel-range fuels. Field validation confirmed localization and classification of fuel-exposed sensors, achieving F1 scores of 0.94 for gasoline and 0.98 for diesel detection with no false positives in the tested scenarios. This cost-effective and scalable approach provides actionable information on both contamination location and fuel type, crucial for rapid hazard assessment in emergency response scenarios.
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how different fine-tuning strategies influence the prediction of harmonic phonon band structures, thermal properties, and the potential energy surface along imaginary phonon modes. We achieve substantial accuracy improvements with minimal additional data, with as few as 10 additional training structures already yielding significant gains. In addition to existing approaches, we introduce Equitrain, a finetuning framework that implements LoRA-based adaptation. Across 53 materials systems, we show that fine-tuned models consistently outperform both the underlying pretrained model and models trained from scratch. Equitrain achieves the best overall performance, and our results demonstrate that fine-tuning enables accurate phonon predictions.
Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven discovery pipeline--from quantum-mechanical (QM) data generation and model training to automated, self-driving research workflows--building on discussions from the ``SusML workshop: Towards sustainable exploration of chemical spaces with machine learning'' held in Dresden, Germany. In this context, the availability of large quantum datasets has enabled rigorous benchmarking and rapid methodological progress, while also incurring substantial energy and infrastructure costs. We highlight emerging strategies to enhance efficiency, including general-purpose machine learning (ML) models, multi-fidelity approaches, model distillation, and active learning. Moreover, incorporating physics-based constraints within hierarchical workflows, where fast ML surrogates are applied broadly and high-accuracy QM methods are used selectively, can further optimize resource use without compromising reliability. Equally important is bridging the gap between idealized computational predictions and real-world conditions by accounting for synthesizability and multi-objective design criteria, which is essential for practical impact. Finally, we argue that sustainable progress will rely on open data and models, reusable workflows, and domain-specific AI systems that maximize scientific value per unit of computation, enabling efficient and responsible discovery of technological materials and therapeutics.
Modeling complex physical systems such as they arise in civil engineering applications requires finding a trade-off between physical fidelity and practicality. Consequently, deviations of simulation from measurements are ubiquitous even after model calibration due to the model discrepancy, which may result from deliberate modeling decisions, ignorance, or lack of knowledge. If the mismatch between simulation and measurements are deemed unacceptable, the model has to be improved. Targeted model improvement is challenging due to a non-local impact of model discrepancies on measurements and the dependence on sensor configurations. Many approaches to model improvement, such as Bayesian calibration with additive mismatch terms, gray-box models, symbolic regression, or stochastic model updating, often lack interpretability, generalizability, physical consistency, or practical applicability. This paper introduces a non-intrusive approach to model discrepancy analysis using mixture models. Instead of directly modifying the model structure, the method maps sensor readings to clusters of physically meaningful parameters, automatically assigning sensor readings to parameter vector clusters. This mapping can reveal systematic discrepancies and model biases, guiding targeted, physics-based refinements by the modeler. The approach is formulated within a Bayesian framework, enabling the identification of parameter clusters and their assignments via the Expectation-Maximization (EM) algorithm. The methodology is demonstrated through numerical experiments, including an illustrative example and a real-world case study of heat transfer in a concrete bridge.
Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the years, various theoretical frameworks have been developed to characterize bonding in solid-state materials. However, integrating bonding information from these frameworks into machine learning pipelines at scale has been limited by the lack of a systematically generated and validated database. Recent advances in high-throughput bonding analysis workflows have addressed this issue, and our previously computed Quantum-Chemical Bonding Database for Solid-State Materials was extended to include approximately 13,000 materials. This database is then used to derive a new set of quantum-chemical bonding descriptors. A systematic assessment is performed using statistical significance tests to evaluate how the inclusion of these descriptors influences the performance of machine-learning models that otherwise rely solely on structure- and composition-derived features. Models are built to predict elastic, vibrational, and thermodynamic properties typically associated with chemical bonding in materials. The results demonstrate that incorporating quantum-chemical bonding descriptors not only improves predictive performance but also helps identify intuitive expressions for
properties such as the projected force constant and lattice thermal conductivity via symbolic regression.
Terahertz (THz) systems inherently introduce frequency-dependent degradation effects, resulting in low-frequency blurring and high-frequency noise in amplitude images. Conventional image processing techniques cannot simultaneously address both issues, and manual intervention is often required due to the unknown boundary between denoising and deblurring. To tackle this challenge, we propose a principal component analysis (PCA)-based THz self-supervised denoising and deblurring network (THz-SSDD). The network employs a Recorrupted-to-Recorrupted self-supervised learning strategy to capture the intrinsic features of noise by exploiting invariance under repeated corruption. PCA decomposition and reconstruction are then applied to restore images across both low and high frequencies. The performance of the THz-SSDD network was evaluated on four types of samples. Training requires only a small set of unlabeled noisy images, and testing across samples with different material properties and measurement modes demonstrates effective denoising and deblurring. Quantitative analysis further validates the network’s feasibility, showing improvements in image quality while preserving the physical characteristics of the original signals.
Tailoring TiO2 Morphology and Surface Chemistry for Optimized Photocatalytic Activity in rGO Hybrids
(2026)
TiO2–reduced graphene oxide (rGO) hybrids were investigated in this study to elucidate how TiO2 morphology and surface chemistry govern charge-transfer pathways and, ultimately, reaction selectivity. Three anatase TiO2 nanostructures were compared: bipyramids predominantly exposing {101} facets (bipy) and two nanosheet-like samples enriched in {001} facets, either fluorinated (n-sh) or thermally defluorinated and {101}-enriched (n-sh_873K). A constant rGO loading (2 wt.%) was introduced via in situ hydrazine reduction of graphene oxide in the presence of TiO2. Photocatalytic activity was evaluated under Xe-lamp irradiation in two model reactions probing oxidative and reductive pathways: phenol degradation and H2 evolution using formic acid as a scavenger. rGO systematically enhanced phenol degradation for all morphologies, with bipy+rGO showing the highest activity. In contrast, H2 evolution was consistently suppressed upon rGO incorporation across all TiO2 samples, although the bipyramidal morphology remained the most active within each series. These results highlight that facet exposure and surface functionalization dictate the beneficial or detrimental role of rGO depending on the targeted photocatalytic pathway.