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At least 325 records · Page 18

GenomeFace v1.0

GenomeFace is meta-genome binning software. Metagenomic binning, the process of grouping DNA sequences into taxonomic units, is critical for understanding the functions, interactions, and evolutionary dynamics of microbial communities. We propose a deep learning approach to binning using two neural networks, one based on composition and another on environmental abundance, dynamically weighting the contribution of each based on characteristics of the input data. Trained on over 43,000 prokaryotic genomes, our network for composition-based binning is inspired by metric learning techniques used for facial recognition. Using a task-specific, multi-GPU accelerated algorithm to cluster the embeddings produced by our network, our binner leverages marker genes observed to be universally present in nearly all taxa to grade and select optimal clusters of sequences from a hierarchy of candidates. We evaluate our approach on four simulated datasets with known ground truth. Our linear time integration of marker genes recovers more near complete genomes than state of the art but computationally infeasible solutions using them, while being over an order of magnitude faster. Finally, we demonstrate the scalability and acuity of our approach by testing it on three of the largest metagenome assemblies ever performed. Compared to other binners, we produced 47%-183% more near complete genomes. From these datasets, we find over the genomes of over 3000 new candidate species which have never been previously cataloged, representing a potential 4% expansion of the known bacterial tree of life.

Lettich, Richard [Lawrence Berkeley National Labor↗

Non-equilibrium simulations of hydraulic permeation: Role of mechanical boundary conditions in dense membranes

Understanding the mechanisms of water transport in reverse osmosis membranes is critical for improving membrane performance and guiding material design. While classical models describe transport as either solution-diffusion (SD)—involving concentration-driven diffusion through a homogeneous medium—or pore-flow (PF)—involving pressure-driven convection through percolated water channels—their applicability to crosslinked polyamide membranes remains debated. Here, using non-equilibrium molecular dynamics simulations, we investigate the impact of mechanical support conditions on pressure-driven water transport in polyamide membranes across varying crosslink densities and pressure differentials (1000–5000 bar). Two support conditions are considered: graphene-restrained, representing experimentally relevant supported membranes, and freeze-restrained, mimicking a self-supported structure. In graphene-restrained systems, water concentration gradients and constant pressure profiles emerge, consistent with SD theory and incompatible with PF assumptions due to the absence of percolated pores and sub-nanometer voids. In contrast, freeze-restrained systems display uniform water concentration and linearly decreasing pressure at 1000 bar, and exhibit compressibility-induced water gradients and partial percolation at 5000 bar, resembling PF-like behavior. However, the underlying assumptions of PF theory—continuous solvent pathways and pressure transmission through water-filled pores—are not met under most conditions. Our results demonstrate that accurate modeling of reverse osmosis membranes must incorporate realistic mechanical boundary conditions to distinguish between transport mechanisms. For dense polyamide membranes supported by porous substrates, graphene-restrained simulations best reflect experimental setups and support the SD model as the dominant mechanism of water permeation.

molecular dynamics↗

Learning turbulent flows with generative models for super resolution and sparse flow reconstruction

Neural operators are promising surrogates for dynamical systems but when trained with standard L 2 losses they tend to oversmooth fine-scale turbulent structures. Here, we show that combining operator learning with generative modeling overcomes this limitation. We consider three practical turbulent-flow challenges where conventional neural operators fail: spatio-temporal super-resolution, forecasting, and sparse flow reconstruction. For Schlieren jet super-resolution, an adversarially trained neural operator (adv-NO) reduces the energy-spectrum error by 15 × while preserving sharp gradients at neural operator-like inference cost. For 3D homogeneous isotropic turbulence, adv-NO trained on only 160 timesteps from a single trajectory forecasts accurately for five eddy-turnover times and offers 114 × wall-clock speed-up at inference than the baseline diffusion-based forecasters, enabling near-real-time rollouts. For reconstructing cylinder wake flows from highly sparse Particle Tracking Velocimetry-like inputs, a conditional generative model infers full 3D velocity and pressure fields with correct phase alignment and statistics. These advances enable accurate reconstruction and forecasting at low compute cost, bringing near-real-time analysis and control within reach in experimental and computational fluid mechanics.

Fluid dynamics↗

State-of-the-art of data collection, analytics, and future needs of transmission utilities worldwide to account for the continuous growth of sensing data

Nowadays, transmission system operators require higher degree of observability in real-time to gain situational awareness and improve the decision-making process to guarantee a safe and reliable operation. Digitalization of energy systems allows utilities to monitor the system dynamic performance in real-time at fast time scales. The use of such technologies has unlocked new opportunities to introduce new data driven algorithms for improving the stability assessment and control of the system. Motivated by these challenges, a group of experts have worked together to highlight and establish a baseline set of these common concerns, which can be used as motivation to propose innovative analytics and data-driven solutions. In this document, the results of a survey on 10 transmission system operators around the world are presented and it aims to understand the current practices of the participating companies, in terms of data acquisition, handling, storage, modelling and analytics. The overall objective of this document is to capture the actual needs from the interviewed utilities, thereby laying the groundwork for setting valid assumptions for the development of advanced algorithms in this field.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Speed Variation Based Power Regulation Concept for Dynamic Wireless Charging

On-road wireless charging of electric vehicles (EVs) in-motion could potentially reduce range anxiety or battery size with wide-spread deployment. The planning and implementation of such systems are greatly complicated due to their susceptibility to load variation inherent to traffic flow. Here, this paper proposes a method for derisking the potential for traffic slowdowns by compensating for reduced vehicle speed and investigates how implementation may affect system performance. A load modeling case study is presented at 200kW for a mile of high-speed roadway employing speed-based power regulation with results indicating average power usage and maximum car hosting capability can be reduced by 20% and increased by 30% respectively. An 85kHz power electronics model is developed based on designs and prototypes for an 11kW, 190m airgap static system and a 200kW dynamic wireless track. The simulation is validated in the 11kW experimental prototype and modified for 200kW operation to compare with simulated performance. Sensitivity studies are performed in MATLAB/Simulink to evaluate how parameters influence system performance and confirm the capability to reduce output power and maintain efficiency at 11 and 200kW. The static 11kW experimental system operates at 93.6% efficiency and multiple options exist to reduce power while maintaining efficiency greater than 90%. The capability to dynamically modify power output from WPT coils, in an experimentally validated simulation, enables techniques to significantly mitigate load variability due to reductions in vehicle speed.

42 ENGINEERING↗

Estimating time in quantum chaotic systems and black holes

We characterize new universal features of the dynamics of chaotic quantum many-body systems, by considering a hypothetical task of "time estimation". Most macroscopic observables in a chaotic system equilibrate to nearly constant late-time values. Intuitively, it should become increasingly difficult to estimate the precise value of time by making measurements on the state. We use a quantity called the Fisher information from quantum metrology to quantify the minimum uncertainty in estimating time. Due to unitarity, the uncertainty in the time estimate does not grow with time if we have access to optimal measurements on the full system. Restricting the measurements to act on a small subsystem or to have low computational complexity leads to results expected from equilibration, where the time uncertainty becomes large at late times. With optimal measurements on a subsystem larger than half of the system, we regain the ability to estimate the time very precisely, even at late times. Hawking's calculation for the reduced density matrix of the black hole radiation in semiclassical gravity contradicts our general predictions for unitary quantum chaotic systems. Hawking's state always has a large uncertainty for attempts to estimate the time using the radiation, whereas our general results imply that the uncertainty should become small after the Page time. This gives a new version of the black hole information loss paradox in terms of the time estimation task. By restricting to simple measurements on the radiation, the time uncertainty becomes large. This indicates from a new perspective that the observations of computationally bounded agents are consistent with the semiclassical effective description of gravity.

Black holes↗

Atmospheric Gases as Quantitative Indicators of Urbanization Across Land-Use Gradients

The urban heat island (UHI) effect is a significant phenomenon characterized by higher surface temperatures in cities compared to surrounding rural areas. This change in the Earth's energy balance presents considerable challenges for urban populations, increasing heat exposure, straining energy infrastructure, and exacerbating health vulnerabilities. Quantifying UHI intensity is challenging due to blurred distinctions between urban and rural areas as land-use patterns evolve. To address this challenge, the present study builds on the framework established by Salvador et al. (2025) and investigates the use of atmospheric constituents, specifically volatile organic compounds (VOCs) and inorganic gases, as tracers of urbanization levels. A key improvement in this approach is the inclusion of a designated true rural site for comparison. Field measurements were conducted at two locations in the Southeastern United States during the summer of 2025. Inorganic gases were monitored continuously, while VOC samples were collected biweekly and analyzed using a proton transfer reaction time-of-flight mass spectrometer. The urban site exhibited elevated concentrations of anthropogenic inorganic gases, with carbon monoxide and nitrogen dioxide averaging 878 ppb and 17.99 ppb, respectively. In contrast, the rural site showed lower levels of these pollutants, 796 ppb for carbon monoxide and 12.46 ppb for nitrogen dioxide, while displaying higher concentrations of biogenic VOCs, including isoprene and monoterpenes at 1.24 ppb and 0.08 ppb, respectively. Extended mass spectral analyses revealed distinct chemical differences between the two sites, supporting the observed variability of major gases. Overall, these findings are consistent with our previous research and highlight the value of atmospheric constituents as effective indicators of urbanization, thereby improving our understanding of UHI dynamics.

54 ENVIRONMENTAL SCIENCES↗

Understanding collective human movement dynamics during large-scale events using big geosocial data analytics

Conventional approaches for modeling human mobility pattern often focus on human activity and movement dynamics in their regular daily lives and cannot capture changes in human movement dynamics in response to large-scale events. With the rapid advancement of information and communication technologies, many researchers have adopted alternative data sources (e.g., cell phone records, GPS trajectory data) from private data vendors to study human movement dynamics in response to large-scale natural or societal events. Big geosocial data such as georeferenced tweets are publicly available and dynamically evolving as real-world events are happening, making it more likely to capture the real-time sentiments and responses of populations. However, precisely-geolocated geosocial data is scarce and biased toward urban population centers. In this research, we developed a big geosocial data analytical framework for extracting human movement dynamics in response to large-scale events from publicly available georeferenced tweets. The framework includes a two-stage data collection module that collects data in a more targeted fashion in order to mitigate the data scarcity issue of georeferenced tweets; in addition, a variable bandwidth kernel density estimation(VB-KDE) approach was adopted to fuse georeference information at different spatial scales, further augmenting the signals of human movement dynamics contained in georeferenced tweets. To correct for the sampling bias of georeferenced tweets, we adjusted the number of tweets for different spatial units (e.g., county, state) by population. To demonstrate the performance of the proposed analytic framework, we chose an astronomical event that occurred nationwide across the United States, i.e., the 2017 Great American Eclipse, as an example event and studied the human movement dynamics in response to this event. Finally, this analytic framework can easily be applied to other types of large-scale events such as hurricanes or earthquakes.

54 ENVIRONMENTAL SCIENCES↗

Imaging a terahertz superfluid plasmon in a two-dimensional superconductor

The superconducting gap defines the fundamental energy scale for the emergence of dissipationless transport and collective phenomena in a superconductor. In layered high-temperature cuprate superconductors, in which the Cooper pairs are confined to weakly coupled two-dimensional (2D) copper–oxygen (CuO 2 ) planes, terahertz (THz) spectroscopy at subgap millielectronvolt (meV) energies has provided crucial insights into the collective superfluid response perpendicular to the superconducting layers. However, within the CuO 2 planes, the collective superfluid response manifests as plasmonic charge oscillations at energies far exceeding the superconducting gap, obscured by strong dissipation. Here, in this study, we present spectroscopic evidence of a below-gap, 2D superfluid plasmon in few-layer Bi 2 Sr 2 CaCu 2 O 8+x and spatially resolve its deeply subdiffractive THz electrodynamics. By placing the superconductor in the near field of a spintronic THz emitter, we reveal this distinct resonance—absent in bulk samples and observed only in the superconducting phase—and determine its plasmonic nature by mapping the geometric anisotropy and dispersion. Crucially, these measurements offer a direct view of the momentum-dependent and frequency-dependent superconducting transition in two dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multi-Timescale Integrated Dynamic and Scheduling Model (MIDAS-Solar)

Solar photovoltaic (PV) installations have experienced unprecedented growth in the United States. PV will become not only an energy producer but also a necessary provider of ancillary services at multiple timescales. Conventional methods to simulate power system operations - such as long-term production simulation (which typically considers schedules from hours to minutes by using an optimization framework) and short-term transient studies (which simulate dynamics from seconds to sub-seconds using state variables and differential equations) are not sufficient for studying the multiple-timescale variation of solar generation and its impact on system reliability. Long-term system economics and short-term system dynamics are highly coupled, particularly when the penetration level of renewable generation is extremely high, because the uncertainty and variability of solar generation will impact both power systems steady-state and dynamic performance. This project helps meet and exceed the Solar Energy Technologies Office goal of systems integration by directly addressing this stability and reliability challenge for electric grid planning and operation. This will be accomplished by developing temporally comprehensive, closed-loop simulation models that seamlessly simulate power systems operations from economic scheduling (day-ahead to hours) to dynamic response analysis (seconds to sub-seconds). Both a multi-timescale grid model and an integrated PV model will be developed in this project to accurately study the impacts of PV variability and uncertainty on system reliability at multiple timescales. Using quasi-dynamic simulation methods and data-driven security assessment (DSA) criteria will allow the dynamic characteristics of PV to be fed forward into longer-timescale scheduling models for a complete understanding of the effect of short-term PV dynamics on bulk systems operations (e.g., reserve scheduling and deployment). Upon completion of the proposed model, this project will help operators accurately assess system reliability by deploying energy and reserve scheduling under critical contingency conditions and studying interactions among all types of essential reliability services provided by modern PV power plants.

14 SOLAR ENERGY↗

Dynamical Signatures of Thermotoga maritima Maltose-Binding Proteins Affected by Ligand Binding

Functional segregation among protein isoforms depends on the interplay of their overall structures and the molecular dynamics of these structures. Thermotoga maritima maltose-binding protein (tmMBP) isoforms show size-dependent differential binding of maltose and malto-oligomers while maintaining remarkable fold conservation. This differential behavior needs detailed characterization in native-like aqueous conditions to understand the effects of protein dynamics on ligand binding and recognition. Small-angle neutron scattering (SANS), neutron spin echo (NSE) spectroscopy, and dynamic light scattering (DLS) were used in conjunction with previously published computational molecular dynamics (MD) simulations to understand the dynamic behavior of tmMBPs experimentally. SANS provided information on the overall structure of the molecules, while NSE was used to determine the dynamics in the nanosecond time scale. Both tmMBP2 and tmMBP3 have a bidomain architecture linked with a flexible hinge, with the binding pocket sitting in the cleft between the two domains. tmMBP2 and tmMBP3 showed different solution dynamics, with the translational and rotational components dominating the dynamics of both systems, resulting in a clear differentiation of their diffusion pattern. A faster dynamics component was also observed and was attributed to segmental dynamics. Differences observed between the ligand-free (apo) and ligand-bound (holo) states of the two proteins are attributed to conformational entropy. Our results highlight the intricacies of how structure and dynamics can together shape binding to a repertoire of substrates in structurally similar proteins.

Diffusion↗

Absorbing boundary conditions in material point method adopting perfectly matched layer theory

This study focuses on solving the numerical challenges of imposing absorbing boundary conditions for dynamic simulations in the material point method (MPM). To attenuate elastic waves leaving the computational domain, the current work integrates the Perfectly Matched Layer (PML) theory into the implicit MPM framework. The proposed approach introduces absorbing particles surrounding the computational domain that efficiently absorb outgoing waves and reduce reflections, allowing for accurate modeling of wave propagation and its further impact on geotechnical slope stability analysis. The study also includes several benchmark tests to validate the effectiveness of the proposed method, such as several types of impulse loading and symmetric and asymmetric base shaking. The conducted numerical tests also demonstrate the ability to handle large deformation problems, including the failure of elasto-plastic soils under gravity and dynamic excitations. The findings extend the capability of MPM in simulating continuous analysis of earthquake-induced landslides, from shaking to failure.

58 GEOSCIENCES↗

Acetylcholinesterase: Structure, dynamics, and interactions with organophosphorus compounds

Acetylcholinesterase (AChE) is an enzyme that hydrolyzes the neurotransmitter acetylcholine (ACh), removing it from the synaptic cleft after the transmission of an electrical signal, making it an essential component of chemical neurotransmission. AChE is a serine hydrolase, containing a catalytic triad of Ser/His/Glu. AChE is a prime target for pharmaceuticals treating a variety of neurological disorders. It is also the target of synthetic organophosphorus (OP) compounds that have been used as pesticides and chemical warfare agents. OP compounds contain a potent leaving group, such as fluorine, and act by forming a covalent adduct with the catalytic serine of the AChE active site. A wealth of structural information is available for AChE, including over 300 structures, including a subset of structures in complex with drugs as well as OP compounds. This review will highlight the interactions between OP compounds and AChE from a structural and computational perspective, with a discussion of access to the active site, as well as side reactions that lead to dealkylation of the OP-catalytic serine adduct, a process known as aging. We conclude that while the majority of the conformational changes needed to accommodate the OP compounds are localized to the acyl loop in the crystal structures, molecular dynamics simulations highlight the potential for a far more dynamic enzyme.

59 BASIC BIOLOGICAL SCIENCES↗

Global heliospheric termination shock strength in the solar–interstellar interaction

A heliospheric termination shock (HTS) surrounds our Solar System at approximately 100 astronomical units from the Sun, where the expanding solar wind (SW) is compressed and heated before encountering the interstellar medium. HTS-accelerated particles govern the pressure balance with the interstellar medium, but little is known about the global properties of the HTS beyond in situ measurements from Voyager in only two directions of the sky. Here we fill this gap by extracting the HTS strength using particle-in-cell, test particle and magnetohydrodynamic simulations, constrained by Interstellar Boundary Explorer observations of energetic neutral atoms produced from HTS-accelerated particles. Our results reveal there is a higher compression near the poles during solar minimum compared with solar maximum due to the higher Mach number flow. North–south asymmetries arise from the disparate evolution of the polar coronal holes, while minimum compression near the flanks is probably due to SW slowing from mass loading over a greater distance to the HTS. The results imply a strong connection between the HTS strength and the SW and interstellar medium dynamics.

Astrophysical plasmas↗

Estimating the population level impact of a gonococcal vaccine candidate: Predictions from a simple mathematical model

Neisseria gonorrhoeae cross-protection was suggested in a New Zealand meningitis B vaccine. We modeled the potential impact of similar vaccines on gonorrhea prevalence in heterosexuals in the United States. Here, our mathematical model incorporated infection, behavior, and vaccination dynamics. Approximate Bayesian Computation calibrated our model to US prevalence. Primary analyses assumed New Zealand vaccine characteristics: 30% efficacy and 2-year duration of protection. We estimated impact under two vaccine coverages (20%, 50%). Reduction in gonorrhea prevalence ranged from 4.8 to 39.4%, depending on vaccine coverage. Vaccine impact was correlated with both size of the highly sexually active subpopulation and sexual mixing between high and low activity subpopulations. A meningitis vaccine providing low efficacy cross-protection against gonorrhea acquisition and short duration of protection could result in a large reduction in gonorrhea prevalence in the United States. Potential dual protective effects can be considered when making vaccine recommendations.

60 APPLIED LIFE SCIENCES↗

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Over the past decade, there has been a growth of interest in polaritonic chemistry, where the formation of hybrid light–matter states (polaritons) can alter the course of photochemical reactions. These hybrid states are created by strong coupling between molecules and photons in resonant optical cavities and can even occur in the absence of light when the molecule is strongly coupled with the electromagnetic fluctuations of the vacuum field. Here, we present a first-principles model to simulate nonadiabatic dynamics of such polaritonic states inside optical cavities by leveraging graphical processing units (GPUs). Our first implementation of this model is specialized for a single molecule coupled to a single-photon mode confined inside the optical cavity but with any number of excited states computed using complete active space configuration interaction (CASCI) and a Jaynes–Cummings-type Hamiltonian. Using this model, we have simulated the excited-state dynamics of a single salicylideneaniline (SA) molecule strongly coupled to a cavity photon with the ab initio multiple spawning (AIMS) method. We demonstrate how the branching ratios of the photodeactivation pathways for this molecule can be manipulated by coupling to the cavity. We also show how one can stop the photoreaction from happening inside of an optical cavity. Finally, we also investigate cavity-based control of the ordering of two excited states (one optically bright and the other optically dark) inside a cavity for a set of molecules, where the dark and bright states are close in energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Two-component dynamics in supercritical $\text {CO}_2$ from inelastic X-ray scattering

Supercritical fluids are characterized by unique thermodynamic properties. One of these properties is the existence of two-component dynamics that is associated with distinct low-frequency and high-frequency vibrational responses of the fluid. However, the origin of this behavior remains unknown. By combining inelastic X-ray scattering and molecular dynamics simulations, we show that this behavior can be connected to density heterogeneities arising from molecular clusters. Analyses of measurements and molecular trajectories suggest that the two-component dynamics emerges due to distinct momentum fluctuations of clustered and unbound molecules. This connection between clusters and two-component dynamics highlights the importance of molecular-structural heterogeneities in supercritical fluids, colloids, and condensed-matter systems.

biophysics↗

Quantum control of Hubbard excitons

Quantum control of the many-body wavefunction is a central challenge in quantum materials research, as it could yield a precise control knob to manipulate emergent phenomena. Floquet engineering, the coherent dressing of quantum states with periodic non-resonant optical fields, has become an important strategy for quantum control. Most applications to solid-state systems have targeted weakly interacting or single-ion states, leaving the manipulation of many-body wavefunctions largely unexplored. Here, in this work, we use Floquet engineering to achieve quantum control of a strongly correlated Hubbard exciton in the one-dimensional Mott insulator Sr 2 CuO 3 . A nonresonant midinfrared optical field coherently dresses the exciton wavefunction, driving its rotation between bright and dark states. We use resonant third-harmonic generation to quantify ultrafast π/2 rotations on the Bloch sphere spanned by these exciton states. Our work advances the quest towards programmable control of correlated states and exciton-based quantum sensing.

36 MATERIALS SCIENCE↗