Results for “self‐organization” — Page 4

DOE OSTI2026

From microbial diversity to functional potential using dimensionality reduction

The high dimensionality of microbial diversity data from ‘omics observations can be reduced using Machine Learning, with many recent studies showcasing ML utility for exploratory ecological feature finding and process prediction. Here, we compare the Self Organizing Map (SOM) dimensionality reduction method to the well-documented sample-based Principal Coordinate Analysis (PCoA) and taxa-based Weighted Gene Correlation Network Analysis (WGCNA) using near daily 16S rRNA gene amplicon sequencing data from the 2019 to 2020 MOSAiC International Arctic Drift Expedition. We then map k-means clustering outputs from each method to available metagenomes, extracting functionally distinct seasonal microbial ecotypes in the surface Arctic Ocean. Our results indicate the SOM method better represented expected seasonal transitions and identified a greater number of metabolically distinct functional groups than the more traditional PCoA ordination. Ultimately, we identified four community ecotypes with distinct taxonomic and functional cut-offs driven by seasonality, water mass, and substrate turnover, highlighting the importance of succession in functional diversity for the central Arctic Ocean. These results reinforce ML dimensionality reduction as a meaningful translator in the mining of historical amplicon datasets to address modern mechanistic questions and potentially provide ’omics informed ecotype diversity to leverage in mechanistic biogeochemical models.

Arctic Ocean↗

DOE OSTI2026

A Unified Photometric Redshift Calibration for Weak Lensing Surveys Using the Dark Energy Spectroscopic Instrument

The effective redshift distribution n(z) of galaxies is a critical component in the study of weak gravitational lensing. Here, we introduce a new method for determining n(z) for weak lensing surveys based on high-quality redshifts and neural-network-based importance weights. Additionally, we present the first unified photometric redshift calibration of the three leading stage-III weak lensing surveys, the Dark Energy Survey (DES), the Hyper Suprime-Cam (HSC) survey, and the Kilo-Degree Survey (KiDS), with state-of-the-art spectroscopic data from the Dark Energy Spectroscopic Instrument (DESI). We verify our method using a new, data-driven approach and obtain n(z) constraints with statistical uncertainties of the order of $σ_z$ ~ 0.01 and smaller. Our analysis is largely independent of previous photometric redshift calibrations and, thus, provides an important cross-check in light of recent cosmological tensions. Overall, we find excellent agreement with previously published results on the DES Y3 and HSC Y1 data sets, while there are some differences on the mean redshift with respect to the previously published KiDS-1000 results. We attribute the latter to mismatches in photometric noise properties in the COSMOS field compared to the wider KiDS self-organizing map-gold catalog. At the same time, the new n(z) estimates for KiDS do not significantly change estimates of cosmic structure growth from cosmic shear. Finally, we discuss how our method can be applied to future weak lensing calibrations with DESI data.

Lange, J. U. [American Univ., Washington, DC (Unit↗

DOE OSTI2025

Synoptic Weather Regime Classifications for June, July, August, and September, 2022

The synoptic weather regime classification has become a highly demanded product for the ARM site in recent years. This type of regime classification has shown applications in various studies and topics, including aerosol-cloud interactions, land-atmosphere interactions, and cloud radiative effects. The VAP employs an unsupervised machine learning method, Self-organizing map (SOM), to classify weather regimes for each day of the AMF campaigns and fixed sites, using ERA5 data. This idea is mainly based on our published study for TRACER in Wang et al. (2022, JGR-A). This dataset includes the data in June, July, August, and September; the last year of the data is 2022.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Synoptic Weather Regime Classifications for the whole year, from 2014 to 2015

The synoptic weather regime classification has become a highly demanded product for the ARM site in recent years. This type of regime classification has shown applications in various studies and topics, including aerosol-cloud interactions, land-atmosphere interactions, and cloud radiative effects. The VAP employs an unsupervised machine learning method, Self-organizing map (SOM), to classify weather regimes for each day of the AMF campaigns and fixed sites, using ERA5 data. This idea is mainly based on our published study for TRACER in Wang et al. (2022, JGR-A).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Synoptic Weather Regime Classifications for June, July, August, from 2000 to 2024

The synoptic weather regime classification has become a highly demanded product for the ARM site in recent years. This type of regime classification has shown applications in various studies and topics, including aerosol-cloud interactions, land-atmosphere interactions, and cloud radiative effects. The VAP employs an unsupervised machine learning method, Self-organizing map (SOM), to classify weather regimes for each day of the AMF campaigns and fixed sites, using ERA5 data. This idea is mainly based on our published study for TRACER in Wang et al. (2022, JGR-A).

node_som_ml↗

DOE OSTI2025

Synoptic Weather Regime Classifications for March, April and May, from 2000 to 2025

The synoptic weather regime classification has become a highly demanded product for the ARM site in recent years. This type of regime classification has shown applications in various studies and topics, including aerosol-cloud interactions, land-atmosphere interactions, and cloud radiative effects. The VAP employs an unsupervised machine learning method, Self-organizing map (SOM), to classify weather regimes for each day of the AMF campaigns and fixed sites, using ERA5 data. This idea is mainly based on our published study for TRACER in Wang et al. (2022, JGR-A).

node_som_ml↗

DOE OSTI2025

Synoptic Weather Regime Classifications for June, July and August, from 2000 to 2025

The synoptic weather regime classification has become a highly demanded product for the ARM site in recent years. This type of regime classification has shown applications in various studies and topics, including aerosol-cloud interactions, land-atmosphere interactions, and cloud radiative effects. The VAP employs an unsupervised machine learning method, Self-organizing map (SOM), to classify weather regimes for each day of the AMF campaigns and fixed sites, using ERA5 data. This idea is mainly based on our published study for TRACER in Wang et al. (2022, JGR-A).

node_som_ml↗

DOE OSTI2025

Synoptic Weather Regime Classifications for December, January and February, from 2000 to 2025

The synoptic weather regime classification has become a highly demanded product for the ARM site in recent years. This type of regime classification has shown applications in various studies and topics, including aerosol-cloud interactions, land-atmosphere interactions, and cloud radiative effects. The VAP employs an unsupervised machine learning method, Self-organizing map (SOM), to classify weather regimes for each day of the AMF campaigns and fixed sites, using ERA5 data. This idea is mainly based on our published study for TRACER in Wang et al. (2022, JGR-A).

{node_som_ml,synop_wea_reg}↗

DOE OSTI2025

Synoptic Weather Regime Classifications for September, October and November, from 2000 to 2025

The synoptic weather regime classification has become a highly demanded product for the ARM site in recent years. This type of regime classification has shown applications in various studies and topics, including aerosol-cloud interactions, land-atmosphere interactions, and cloud radiative effects. The VAP employs an unsupervised machine learning method, Self-organizing map (SOM), to classify weather regimes for each day of the AMF campaigns and fixed sites, using ERA5 data. This idea is mainly based on our published study for TRACER in Wang et al. (2022, JGR-A).

node_som_ml↗

DOE OSTI2025

Dark Energy Survey Year 6 Results: Redshift Calibration of the MagLim++ Lens Sample

In this work, we derive and calibrate the redshift distribution of the MagLim++ lens galaxy sample used in the Dark Energy Survey Year 6 (DES Y6) 3x2pt cosmology analysis. The 3x2pt analysis combines galaxy clustering from the lens galaxy sample and weak gravitational lensing. The redshift distributions are inferred using the SOMPZ method - a Self-Organizing Map framework that combines deep-field multi-band photometry, wide-field data, and a synthetic source injection (Balrog) catalog. Key improvements over the DES Year 3 (Y3) calibration include a noise-weighted SOM metric, an expanded Balrog catalogue, and an improved scheme for propagating systematic uncertainties, which allows us to generate O($10^8$) redshift realizations that collectively span the dominant sources of uncertainty. These realizations are then combined with independent clustering-redshift measurements via importance sampling. The resulting calibration achieves typical uncertainties on the mean redshift of 1-2%, corresponding to a 20-30% average reduction relative to DES Y3. We compress the $n(z)$ uncertainties into a small number of orthogonal modes for use in cosmological inference. Marginalizing over these modes leads to only a minor degradation in cosmological constraints. This analysis establishes the MagLim++ sample as a robust lens sample for precision cosmology with DES Y6 and provides a scalable framework for future surveys.

Giannini, G. [Chicago U., Astron. Astrophys. Ctr.;↗

DOE OSTI2025

Dark Energy Survey Year 6 Results: Redshift Calibration of the Weak Lensing Source Galaxies

Determining the distribution of redshifts for galaxies in wide-field photometric surveys is essential for robust cosmological studies of weak gravitational lensing. We present the methodology, calibrated redshift distributions, and uncertainties of the final Dark Energy Survey Year 6 (Y6) weak lensing galaxy data, divided into four redshift bins centered at $\langle z \rangle = [0.414, 0.538, 0.846, 1.157]$. We combine independent information from two methods on the full shape of redshift distributions: optical and near-infrared photometry within an improved Self-Organizing Map $p(z)$ (SOMPZ) framework, and cross-correlations with spectroscopic galaxy clustering measurements (WZ), which we demonstrate to be consistent both in terms of the redshift calibration itself and in terms of resulting cosmological constraints within 0.1$σ$. We describe the process used to produce an ensemble of redshift distributions that account for several known sources of uncertainty. Among these, imperfection in the calibration sample due to the lack of faint, representative spectra is the dominant factor. The final uncertainty on mean redshift in each bin is $σ_{\langle z\rangle} = [0.012, 0.008,0.009, 0.024]$. We ensure the robustness of the redshift distributions by leveraging new image simulations and a cross-check with galaxy shape information via the shear ratio (SR) method.

Yin, B. [Duke U.] (ORCID:0009000656049980)↗

DOE OSTI2025

The Power of DESI for Photometric Redshift Calibration: A Case Study with KiDS-1000

Accurate redshift estimates are a critical requirement for weak lensing surveys and one of the main uncertainties in constraints on dark energy and large-scale cosmic structure. In this paper, we study the potential to calibrate photometric redshift (photo-z) distributions for gravitational lensing using the Dark Energy Spectroscopic Instrument (DESI). Since beginning its science operations in 2021, DESI has collected more than 50 million redshifts, adding about one million monthly. In addition to its large-scale structure samples, DESI has also acquired over 256k high-quality spectroscopic redshifts (spec-zs) in the COSMOS and XMM and VVDS fields. This is already a factor of 3 larger than previous spec-z calibration compilations in these two regions. Here, we explore calibrating photo-zs for the subset of KiDS-1000 galaxies that fall into joint self-organizing map (SOM) cells overlapping the DESI COSMOS footprint using the DESI COSMOS observations. Estimating the redshift distribution in KiDS-1000 with the new DESI data, we find broad consistency with previously published results while also detecting differences in the mean redshift in some tomographic bins with an average shifts of Delta Mean(z) = -0.028 in the mean and Delta Median(z) = +0.011 in the median across tomographic bins. However, we also find that incompleteness per SOM cell, i.e., groups of galaxies with similar colors and magnitudes, can modify n(z) distributions. Finally, we comment on the fact that larger photometric catalogs, aligned with the DESI COSMOS and DESI XMM and VVDS footprints, would be needed to fully exploit the DESI dataset and would extend the coverage to nearly eight times the area of existing 9-band photometry.

Blanco, Diana [UC, Santa Cruz; UC, Santa Cruz, Ins↗

DOE OSTI2025

Mesoporous Thin Film Architectures: Addressing Material Demands through Molecular Self-Assembly

Mesoporous thin films spark interest across a wide range of disciplines due to their tunable nanostructures, large internal surface areas, and strong compatibility with planar optical, electronic, and microfluidic devices. While attention in the porous materials community has shifted toward macroporous or disordered nanoporous systems, a resurgence in mesoporous thin film research is underway, driven by new molecular self-assembly methods, advanced materials chemistry, and improved characterization techniques. The integration of high-χN block copolymer design, kinetically persistent micelle templating, and postdeposition processing protocols now allows control over structural parameters such as pore size, wall thickness, porosity, and connectivity. These advances have overcome many of the thermodynamic and processing constraints that previously limited widespread adoption. Rather than serving only as high-surface-area supports, mesoporous thin films are engineered as active interfaces where responsive chemistries and nanoscale confinement act in tandem. Embedding switchable ligands, thermoresponsive polymers, redox mediators, or ion-selective groups directly within the pore walls enables real-time control over transport, optical, and electrochemical properties. These capabilities open up new directions in adaptive coatings, gated membranes, and fast-response biosensors. To further expand their functional scope, mesoporous films are integrated into hierarchical and multicomponent architectures. Techniques such as triblock terpolymer templating, crack-directed assembly, and nanoimprint lithography allow for control over spatial organization on the micron and submicron scale and pore system orientation. This enables programmable anisotropy, enhanced molecular diffusion, and wavelength-selective photonic behavior, essential for next-generation sensing, catalysis, and energy applications. Such structural and functional complexity requires equally sophisticated characterization. Multimodal and in situ techniques can track material dynamics under operational conditions. Recent progress includes extended-range ellipsometric porosimetry (EP) for hierarchical architectures, vacuum EP for interface energetics, time-resolved EP for diffusion kinetics, and correlative AFM-SAXS mapping. The introduction of advanced neutron-based spectroscopies, particularly quasielastic neutron scattering (QENS), promises to provide real-time access to ion transport dynamics and segmental motion under nanoscale confinement, offering a path toward deeper mechanistic understanding of structure-performance correlations in mesoporous systems. This Account reflects the technical advances made and the interdisciplinary collaborations that have shaped our collective vision. The particular dimensions of mesopores enable us to subtly tune interactions at the molecular, interfacial, and mesoscopic levels that permit us to harness nanoconfinement. What emerges is a versatile, modular platform capable of chemical gating, energy transduction, and sensing with a level of tunability unmatched by other porous materials. We highlight critical challenges including the need for more robust large-area processing, a deeper understanding of dynamic behavior under cycling, and better integration with device-level architectures. Our strategies support the transition of mesoporous thin films into active high-performance components in next-generation energy, environmental, and biomedical systems.

oxides↗

DOE OSTI2025

PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations

This work introduces PSCF+, a freely available open‑source software tool for modeling how block copolymers self‑assemble into ordered nanoscale structures. The software allows researchers to study a wide range of polymer models and interaction types, making it possible to directly compare theoretical predictions with molecular and simulation‑based studies in a consistent way. PSCF+ incorporates several recently developed numerical methods that significantly reduce computer memory requirements and speed up calculations, enabling efficient use of modern GPU hardware. Here, it also provides automated tools to calculate free‑energy landscapes and phase boundaries, which are essential for understanding and predicting material behavior. Together, these advances make PSCF+ a powerful and flexible platform for studying polymer self‑assembly and support the design of new polymeric materials for scientific and technological applications.

Chemical calculations↗

DOE OSTI2025

Inverse Thermodynamics: Designing Interactions for Targeted Phase Behavior

The traditional goal of inverse self-assembly is to design interactions that drive particles toward a desired target structure. However, achieving successful self-assembly also requires tuning the thermodynamic conditions under which the structure is stable. In this work, we extend the inverse design paradigm to explicitly address this challenge by developing a framework for inverse thermodynamics, i.e., the design of interaction potentials that realize specific thermodynamic behavior. As a step in this direction, using patchy particle mixtures as a model system, we demonstrate how precise control over both bonding topology and bond energetics enables the programming of targeted phase behavior. In particular, we establish design principles for azeotropic demixing and show how to create mixtures that exhibit azeotropy at any prescribed composition. Our predictions are validated through Gibbs-ensemble simulations [Panagiotopoulos, Mol. Phys. 1987, 61, 813−826]. These results highlight the necessity of coupling structural design with thermodynamic engineering, and provide a blueprint for controlling complex phase behavior in multicomponent systems.

Azeotropes↗

DOE OSTI2025

Key Intermediate Nanostructures in the Self-Assembly of Amphiphilic Polypeptoids Revealed by Cryo-TEM

Amphiphilic copolypeptoids are known to form a variety of nanostructures (fibers, tubes, sheets, etc.), but the assembly mechanisms and key intermediates remain underexplored. This study investigates the intermediate structures formed during the early stages of self-assembly in diblock copolypeptoids using cryo-transmission electron microscopy (cryo-TEM). Here we focused on two diblock copolypeptoids, one with a free N-terminus and the other with a capped N-terminus, which ultimately form less-ordered nanofibers and well-ordered nanosheets, respectively. Through cryo-TEM imaging of vitrified solutions at various time points during the self-assembly process, the study identified micelles and vesicles as key intermediate structures. Notably, the formation of vesicles as intermediates is unusual in crystallization-driven self-assembly and suggests a unique pathway in polypeptoid self-assembly. The study provides direct imaging evidence of key intermediates in polypeptoid self-assembly, advancing the understanding of their self-assembly mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Directed Synthesis of Gold Nanoparticle Superstructures Using Self-Assembling Peptoids Containing Metal-Bonding N-Heterocyclic Carbenes

N-Heterocyclic carbene (NHC) ligands, with strong metal-binding affinity, offer a robust platform for constructing organic–inorganic nanohybrids with high stability and tunable properties. However, achieving precise structural control in a simple manner remains challenging. Here, we report a one-pot synthesis of nanohybrids using self-assembling peptoids functionalized with histidine-2-ylidene, which simultaneously enable peptoid assembly and NHC–metal binding. Histidine-2-ylidene-functionalized peptoids were designed to self-assemble and provide NHC binding sites, while AuNPs served as the inorganic component due to NHCs’ strong affinity for gold surfaces. The resulting peptoid-NHC@AuNPs form well-defined vesicles that are characterized by UV–vis spectroscopy, X-ray photoelectron spectroscopy, and electron microscopy. Importantly, the vesicle size and morphology can be tuned via the peptoid sequence or environmental conditions. Further experiments highlight the crucial role of the NHC sites in the formation and stabilization of these nanohybrids. This modular strategy offers a versatile route to fabricating functional NHC-based nanohybrids for potential applications in sensing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Microscopic Imprints of Learned Solutions in Tunable Networks

In physical networks trained using supervised learning, physical parameters are adjusted to produce desired responses to inputs. An example is an electrical contrastive local learning network of nodes connected by edges that adjust their conductances during training. When an edge conductance changes, it upsets the current balance of every node. In response, physics adjusts the node voltages to minimize the dissipated power. Learning in these systems is therefore a coupled double-optimization process, in which the network descends both a cost landscape in the high-dimensional space of edge conductances and a physical landscape—the power dissipation—in the high-dimensional space of node voltages. Because of this coupling, the physical landscape of a trained network contains information about the learned task. Here, we derive a structure-function relation for trained tunable networks and demonstrate that all the physical information relevant to the trained input-output relation can be captured by a tuning susceptibility, an experimentally measurable quantity. We supplement our theoretical results with simulations to show that the tuning susceptibility is correlated with functional importance and that we can extract physical insight into how the system performs the task from the conductances of highly susceptible edges. Our analysis is general and can be applied directly to mechanical networks, such as networks trained for protein-inspired function such as allostery.

36 MATERIALS SCIENCE↗