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At least 19 records

Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape: Modeling Archive

This modeling archive is in support of the Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) publication "Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape", by Murphy et al. (2025). This archive contains model input files and outputs from landscape-scale simulations conducted using ELM, the land model component of the Department of Energy’s Energy Exascale Earth System Model (E3SM), at the Council NGEE Arctic field site (Council Road mile marker 71) on Alaska’s Seward Peninsula. Input data and model output from two sets of ELM simulations are provided. The first set of simulations were conducted with the two default ELM Arctic plant functional types (PFTs; broadleaf deciduous boreal shrub and a C3 grass) and the second set of simulations were conducted with a set of nine Arctic-specific PFTs including nonvascular mosses and lichens, graminoids, forbs, evergreen dwarf shrubs, three height classes of deciduous shrubs (dwarf, low, and low to tall), and deciduous alder shrubs (Sulman et al., 2021). Parameter names and major parameter changes in the Arctic-specific PFT configuration are described in Sulman et al. (2021) and archived in the Sulman et al. (2021) dataset (see below). Simulations were spatially explicit, covering an approximately 6.4X3.3 km domain at the Council site with a spatial resolution of 100 m for a total of 2,112 simulated grid cells under each ELM PFT configuration. The modeling archive contains meteorological forcing (seven *.nc files and one *.txt file), a domain definition file (one *.nc files), land surface configuration files (two *.nc files), parameter files (two *.nc files), annual ELM output files spanning 1980-2014 (68 *.nc files), and a User’s Guide (*pdf file). Additional information on the provided files is in the “Modeling Archive Contents” section of the User’s Guide. Model outputs are aggregated to the column scale (i.e. PFT-specific outputs are not provided here).

Murphy, Bailey [ORNL] (ORCID:0000000203995221)↗

Quantifying structural errors in cloud condensation nuclei activity from reduced representation of aerosol size distributions

Aerosol effects on clouds and radiation are the dominant contribution to uncertainty in radiative forcing relative to the pre-industrial atmosphere. While previous studies have assessed the impact of parametric uncertainty on modeled forcing, structural errors from the numerical representation of particle distributions have not been well quantified. Here we present a framework for quantifying error in aerosol size distributions and cloud condensation nuclei activity, which we apply to the widely used 4-mode version of the Modal Aerosol Module (MAM4). Box model predictions from the MAM4 are evaluated against the Particle Monte Carlo Model for Simulating Aerosol Interactions and Chemistry (PartMC-MOSAIC), a benchmark model that tracks the evolution of individual particles. We show that size distributions simulated by MAM4 diverge from those simulated by PartMC-MOSAIC after only a few hours of aging by condensation and coagulation in polluted conditions, which leads to large errors in modeled cloud condensation nuclei concentrations. We find that differences between MAM4 and PartMC-MOSAIC are largest under polluted conditions, where the size distribution evolves rapidly though aging by condensation of semi-volatile substances and coagulation among particles. These findings suggest that structural error in modeled aerosol properties contributes to the large inter-model variability in aerosol radiative forcing.

Fierce, Laura M.↗

Learning energy-based representations of quantum many-body states

Efficient representation of quantum many-body states on classical computers is a problem of practical importance. An ideal representation of a quantum state combines a succinct characterization informed by the structure and symmetries of the system along with the ability to predict the physical observables of interest. Several machine-learning approaches have been recently used to construct such classical representations, which enable predictions of observables and account for physical symmetries. However, the structure of a quantum state typically gets lost unless a specialized is employed based on prior knowledge of the system. Moreover, most such approaches give no information about what states are easier to learn in comparison with others. Here, we propose a generative energy-based representation of quantum many-body states derived from Gibbs distributions used for modeling the thermal states of classical spin systems. Based on the prior information on a family of quantum states, the energy function can be specified by a small number of parameters using an explicit low-degree polynomial or a generic parametric family such as neural nets and can naturally include the known symmetries of the system. Our results show that such a representation can be efficiently learned from data using exact algorithms in a form that enables the prediction of expectation values of physical observables. Importantly, the structure of the learned energy function provides a natural explanation for the difficulty of learning an energy-based representation of a given class of quantum states when measured in a certain basis. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum Algorithms for Representation-Theoretic Multiplicities

Kostka, Littlewood-Richardson, Plethysm, and Kronecker coefficients are the multiplicities of irreducible representations in the decomposition of representations of the symmetric group that play an important role in representation theory, geometric complexity, and algebraic combinatorics. We give quantum algorithms for computing these coefficients whenever the ratio of dimensions of the representations is polynomial. We show that there is an efficient classical algorithm for computing the Kostka numbers under this restriction and conjecture the existence of an analogous algorithm for the Littlewood-Richardson coefficients. We argue why such classical algorithm does not straightforwardly work for the Plethysm and Kronecker coefficients and conjecture that our quantum algorithms lead to superpolynomial speedups. The conjecture about Kronecker coefficients was disproved by Panova [Polynomial time classical versus quantum algorithms for representation theoretic multiplicities, arXiv:2502.20253] with a classical algorithm which, if optimal, points to a 𝒪⁡(𝑛 4+2⁢𝑘 ) vs $\tilde{Ω}$⁡(𝑛 4⁢𝑘 2 +1 ) polynomial gap in quantum vs classical computational complexity for an integer parameter 𝑘.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Enhancing occupant behavior representation for interoperability between building information modeling and building energy modeling

Building Performance Simulation (BPS) has been adopted as an essential tool for designing, operating, and retrofitting buildings to optimize energy efficiency throughout the building life cycle. The Green Building XML (gbXML) schema facilitates seamless data exchange between Building Information Modeling (BIM) and Building Energy Modeling (BEM) software tools. However, limited occupant behavior (OB) representation in BIM often leads to inconsistent and inaccurate energy simulation in BEM software. This paper presents 154 systematic enhancements to the existing occupant behavior XML (obXML) schema v1.3.4, initially developed for standardizing OB representation for BEM, to address existing limitations and improve interoperability with BIM models. The enhancements encompass improved integration with BIM models through extended building representations and system operations, expanded support for advanced OB models with additional environmental parameters and mathematical capabilities, and implementation of a standardized model documentation framework. To facilitate seamless data transformation between gbXML and obXML schemas, we developed a publicly available gb-obXML Schema Converter. Three case studies demonstrate the enhanced schema’s capabilities: representation of building information using a two-story office building model, documentation of a window operation behavior model, and validation of the schema converter’s functionality. The enhanced obXML schema v1.4 enables sophisticated modeling of occupant-building interactions while maintaining consistency with industry-standard BIM schemas. The standardized documentation framework facilitates reproducibility and knowledge sharing in the OB research community, while the schema converter automates the integration of building information into OB simulation workflows. These enhancements establish a foundation for more accurate building performance simulation by supporting sophisticated representation of occupant behavior within the BIM-to-BEM simulation workflows.

Chung, Jihoon↗

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for practical applications. This work introduces a hybrid quantum-stochastic algorithm to effectively replace the N-representability conditions. The algorithm consists of applying to an initial N-body density matrix a sequence of unitary evolution operators constructed from a stochastic process that successively approaches the reduced state of the density matrix on a p-body subsystem, represented by a p-RDM, to a target p-body matrix, potentially a p-RDM. The generators of the evolution operators follow the well-known adaptive derivative-assembled pseudo-Trotter method (ADAPT), while the stochastic component is implemented by using a simulated annealing process. The resulting algorithm is independent of any underlying Hamiltonian, and it can be used to decide whether a given p-body matrix is N-representable, establishing a criterion to determine its quality and correcting it. We apply the proposed hybrid ADAPT algorithm to alleged reduced density matrices from a quantum chemistry electronic Hamiltonian, from the reduced Bardeen–Cooper–Schrieffer model with constant pairing, and from the Heisenberg XXZ spin model. In all cases, the proposed method behaves as expected for 1-RDMs and 2-RDMs, evolving the initial matrices toward different targets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have used strings, fingerprints, global features and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a new approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects, enhancing expressivity and interpretability. Learning to predict the stereoelectronics-infused representation with a tailored double graph neural network workflow enables its application to any downstream molecular machine learning task without expensive quantum-chemical calculations. We show that the explicit addition of stereoelectronic information substantially improves the performance of message-passing two-dimensional machine learning models for molecular property prediction. We show that the learned representations trained on small molecules can accurately extrapolate to much larger molecular structures, yielding chemical insight into orbital interactions for previously intractable systems, such as entire proteins, opening new avenues of molecular design. Finally, we have developed a web application (simg.cheme.cmu.edu) where users can rapidly explore stereoelectronic information for their own molecular systems.

Boiko, Daniil A↗

Projective Representations, Bogomolov Multiplier, and Their Applications in Physics

We present a pedagogical review of projective representations of finite groups and their physical applications in quantum many-body systems. Some of our physical results are new. We begin with a self-contained introduction to projective representations, highlighting the role of group cohomology, representation theory, and classification of irreducible projective representations. We then focus on a special subset of cohomology classes, known as the Bogomolov multiplier, which consists of cocycles that are symmetric on commuting pairs but remain nontrivial in group cohomology. Such cocycles have important physical implications: they characterize (1+1)D SPT phases that cannot be detected by string order parameters and give rise, upon gauging, to distinct gapped phases with completely broken non-invertible Rep(G) symmetry. We construct explicit lattice models for these phases and demonstrate how they are distinguished by the fusion rules of local order parameters. We show that a pair of completely broken Rep(G) SSB phases host nontrivial interface modes at their domain walls. As an example, we construct a lattice model where the ground state degeneracy on a ring increases from 32 without interfaces to 56 with interfaces.

Bogomolov multiplier↗

Spinor representations for fields with any spin: Lorentz tensor basis for operators and covariant multipole decomposition

This paper discusses a framework to parametrize and decompose operator matrix elements for particles with higher spin (j > 1/2) using chiral representations of the Lorentz group, i.e. the (j, 0) and (0, j) representations and their parity-invariant direct sum. Unlike traditional approaches that require imposing constraints to eliminate spurious degrees of freedom, these chiral representations contain exactly the 2j + 1 components needed to describe a spin-j particle. The central objects in the construction are the t-tensors, which are generalizations of the Pauli four-vector σ μ for higher spin. For the generalized spinors of these representations, we demonstrate how the algebra of the t-tensors allows to formulate a generalization of the Dirac matrix basis for any spin. For on-shell bilinears, we show that a set consisting exclusively of covariant multipoles of order 0 ≤ m ≤ 2j forms a complete basis. We provide explicit expressions for all bilinears of the generalized Dirac matrix basis, which are valid for any spin value. As a byproduct of our derivations we present an efficient algorithm to compute the t-tensor matrix elements. The formalism presented here paves the way to use a more unified approach to analyze the non-perturbative QCD structure of hadrons and nuclei across different spin values, with clear physical interpretation of the resulting distributions as covariant multipoles.

Angular momentum of light↗

GraphTango: A Hybrid Representation Format for Efficient Streaming Graph Updates and Analysis

Abstract Streaming graph processing performs batched updates and analytics on a time-evolving graph. The underlying representation format of the graph largely determines the throughputs of these updates and analytics phases. Existing representation formats usually employ variations of hash tables or adjacency lists. However, a recent study showed that the adjacency-list-based approaches perform poorly on heavy-tailed graphs, and the hash table-based approaches suffer on short-tailed graphs. We propose GraphTango, a hybrid representation format that provides excellent update and analytics throughput regardless of the graph’s degree distribution. GraphTango dynamically switches among three different formats based on a vertex’s degree: (i) Low-degree vertices store the edges directly with the neighborhood metadata, confining accesses to a single cache line, (2) Medium-degree vertices use adjacency lists, and (3) High-degree vertices use hash tables as well as adjacency lists. In this case, the adjacency list provides fast traversal during the analytics phase, while the hash table provides constant-time lookups during the update phase. We further optimized the performance by designing an open-addressing-based hash table that fully utilizes every fetched cache line. In addition, we developed a thread-local lock-free memory pool that allows fast growing/shrinking of the adjacency lists and hash tables in a multi-threaded environment. We evaluated GraphTango with the help of the SAGA-Bench framework and compared it with four other representation formats: Stinger, Degree-aware Robin Hood Hashing, and two adjacency list-based formats with different workload balancing scheme. On average, GraphTango provides 4.5x higher insertion throughput, 3.2x higher deletion throughput, and 1.1x higher analytics throughput over the next best format. Furthermore, we integrated GraphTango with the state-of-the-art graph processing frameworks DZiG and RisGraph. Compared to the vanilla DZiG and vanilla RisGraph , [ GraphTango + DZiG ] and [ GraphTango + RisGraph ] reduces the average batch processing time by 2.3x and 1.5x, respectively.

Ahmed, Alif↗

Determining the Ensemble N -Representability of Reduced Density Matrices

The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolution algorithm based on an adaptive derivative-assembled pseudo-Trotter variational quantum algorithm to probe pure-state N-representability of reduced density matrices [J. Chem. Theory Comput. 2024, 20, 9968], in this work we propose a practical framework for determining the ensemble N-representability of a p-body matrix. This is accomplished using a purification strategy that embeds an ensemble state into a pure state defined on an extended Hilbert space, such that the reduced density matrices of the purified state reproduce those of the original ensemble. By iteratively applying variational unitaries to an initial purified state, the proposed algorithm minimizes the Hilbert-Schmidt distance between its p-body reduced density matrix and a specified target p-body matrix, which serves as a measure of the N-representability of the target. This methodology facilitates both error correction of defective ensemble reduced density matrices and quantum-state reconstruction on a quantum computer, offering a route for density-matrix refinement. We validate the algorithm with numerical simulations on systems of two, three, and four electrons in both simple models as well as molecular systems at finite temperature, demonstrating its robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reduced‐Order Modeling for Linearized Representations of Microphysical Process Rates

Abstract Representing cloud microphysical processes in large scale atmospheric models is challenging because many processes depend on the details of the droplet size distribution (DSD, the spectrum of droplets with different sizes in a cloud). While full or partial statistical moments of droplet size distributions are the typical variables used in bulk models, prognostic moments are limited in their ability to represent microphysical processes across the range of conditions experienced in the atmosphere. Microphysical parameterizations employing prognostic moments are known to suffer from structural uncertainty in their representations of inherently higher dimensional cloud processes, which limit model fidelity and lead to forecasting errors. Here we investigate how data‐driven reduced‐order modeling can be used to learn predictors for microphysical process rates in bulk microphysics schemes in an unsupervised manner from higher dimensional bin distributions. Using simulations characteristic of marine stratiform clouds, we simultaneously learn lower dimensional representations of droplet size distributions and predict the evolution of the microphysical state of the system. Droplet collision‐coalescence, the main process for generating warm rain, is estimated to have an intrinsic dimension of three. This intrinsic dimension provides a lower limit on the number of degrees of freedom needed to accurately represent collision‐coalescence in models. We demonstrate how deep learning based reduced‐order modeling can be used to discover intrinsic coordinates describing the microphysical state of the system, where process rates such as collision‐coalescence are globally linearized. These implicitly learned representations of the DSD retain more information about the DSD than typical moment‐based representations.

54 ENVIRONMENTAL SCIENCES↗

Cartesian equivariant representations for learning and understanding molecular orbitals

Qualitative and quantitative orbital properties such as bonding/antibonding character, localization, and orbital energies are critical to how chemists understand reactivity, catalysis, and excited-state behavior. Despite this, representations of orbitals in deep learning models have been very underdeveloped relative to representations of molecular geometries and Hamiltonians. Here, we apply state-of-the-art equivariant deep learning architectures to the task of assigning global labels to orbitals, namely energies characterizations, given the molecular coefficients from Hartree–Fock or density functional theory. The architecture we have developed, the Cartesian Equivariant Orbital Network (CEONET), shows how molecular orbital coefficients are readily featurized as equivariant node features common to all graph-based machine-learned potentials. We find that CEONET performs well at predicting difficult quantitative labels such as the orbital energy and orbital entropy. Furthermore, we find that the CEONET representation provides an intuitive latent space for differentiating orbital character for the qualitative assignment of e.g. bonding or antibonding character. In addition to providing a useful representation for further integrating deep learning with electronic structure theory, we expect CEONET to be useful for automatizing and interpreting the results of advanced electronic structure methods such as complete active space self-consistent field theory. In particular, the ability of CEONET to infer multireference character via the orbital entropy paves the way toward the machine-learned selection of active spaces.

chemical reactions↗

Chemical reaction enhanced graph learning for molecule representation

Abstract Motivation Molecular representation learning (MRL) models molecules with low-dimensional vectors to support biological and chemical applications. Current methods primarily rely on intrinsic molecular information to learn molecular representations, but they often overlook effectively integrating domain knowledge into MRL. Results In this article, we develop a reaction-enhanced graph learning (RXGL) framework for MRL, utilizing chemical reactions as domain knowledge. RXGL introduces dual graph learning modules to model molecule representation. One module employs graph convolutions on molecular graphs to capture molecule structures. The other module constructs a reaction-aware graph from chemical reactions and designs a novel graph attention network on this graph to integrate reaction-level relations into molecular modeling. To refine molecule representations, we design a reaction-based relation learning task, which considers the relations between the reactant and product sides in reactions. In addition, we introduce a cross-view contrastive task to strengthen the cooperative associations between molecular and reaction-aware graph learning. Experiment results show that our RXGL achieves strong performance in various downstream tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation The code is publicly available at https://github.com/coder-ACAC/RLM.

Biochemistry & Molecular Biology↗

Dual Representations and H ∞ -Optimal Control of Partial Differential Equations

We consider H ∞ -optimal state-feedback control of the class of linear Partial Differential Equations (PDEs) which admit a Partial Integral Equation (PIE) representation. While linear matrix inequalities are commonly used for optimal control of Ordinary Differential Equations (ODEs), the absence of a universal state-space representation and suitable dual form prevents such methods from being applied to optimal control of PDEs. Specifically, for ODEs, the controller synthesis problem is defined in state-space, and duality is used to resolve the bilinearity of that synthesis problem. Recently, the PIE representation was proposed as a universal state-space representation for linear PDE systems. In this paper, we show that any PDE system represented by a PIE admits a dual PIE with identical stability and I/O properties. This result allows us to reformulate the stabilizing and optimal state-feedback control problems as convex optimization over the cone of positive Partial Integral (PI) operators. Operator inversion formulae then allow us to construct feedback gains for the original PDE system. The results are verified through application to several canonical problems in optimal control of PDEs and indicate the resulting bounds on H ∞ norm are not conservative.

42 ENGINEERING↗

CareWELL: Multimodal Region Representation Learning with Spatial Contexts for Urban Health

Rapid urbanization affects living environments by intensifying exposure to air pollution, heat, noise, and urban dynamics, which together contribute to uneven health outcomes across neighborhoods. For instance, cardiovascular, respiratory, and mental health conditions are each influenced by distinct exposures such as air pollution, extreme temperatures, or limited access to green space. These heterogeneous patterns require understanding the characteristics of geographic regions in order to explain why urban health risks vary across urban areas. Recent work in self-supervised region representation learning provides a promising way to model such characteristics from multimodal geospatial data. However, existing methods face two major limitations: (i) they often depend on non-public datasets, limiting reproducibility and applicability, and (ii) their generic pretraining objectives overlook health-relevant determinants, including temporal variability in environmental exposures and inequalities in social conditions. To address these gaps, we propose Context-Aware Region rEpresentation with Weather, Environment, and Location Learning (CareWELL). CareWELL leverages large language models to encode seasonal variability in weather, employs contrastive learning to align geo-coordinate and weather representations, and introduces a context-aware objective that integrates socio-demographic factors while preserving spatial correlations. We evaluate CareWELL by predicting six urban health outcomes in Manhattan, New York City, and demonstrate that CareWELL consistently outperforms state-of-the-art baselines as well as a traditional spatial computing method. These results suggest the importance of context-aware pretraining objectives for learning health-relevant region representations.

Namgung, Min [ORNL]↗

Open string amplitudes: singularities, asymptotics and new representations

Open string amplitudes at tree level have been studied for over fifty years. However, there is no known analytic form for general n-point amplitudes, and their conventional representation in terms of worldsheet integrals does not make many of their most basic physical properties manifest. Recently, a formulation of these amplitudes exposing the underlying “binary geometry” via the use of “u” variables has given us many insights into their basic features. In this paper, we initiate a systematic exploration of fundamental aspects of open string amplitudes from this new point of view. We begin by finding explicit expressions for the factorization of amplitudes at general massive levels, which are seen to be determined by products of lower-point massless amplitudes with shifted kinematics. We then study the asymptotic behavior when subsets of kinematic variables become large, delineating regimes with exponential (generalized hard scattering) and power-law (generalized Regge) behavior. We also give precise expressions for the asymptotics, which reveal another example of the recently observed property of factorization away from poles. We derive new recursion relations for the amplitude, which when repeatedly applied reduce to infinite series representations with a wider domain of convergence than the usual integral representations. For the five-point case, we present a new closed-form expression for the amplitude that for the first time gives its analytic continuation to all of kinematic space. We also discuss novel relations between amplitudes at different kinematic points following from the recently observed “split” factorizations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Bridging 20 Years of Soil Organic Matter Frameworks: Empirical Support, Model Representation, and Next Steps

Abstract In the past few decades, there has been an evolution in our understanding of soil organic matter (SOM) dynamics from one of inherent biochemical recalcitrance to one deriving from plant‐microbe‐mineral interactions. This shift in understanding has been driven, in part, by influential conceptual frameworks which put forth hypotheses about SOM dynamics. Here, we summarize several focal conceptual frameworks and derive from them six controls related to SOM formation, (de)stabilization, and loss. These include: (a) physical inaccessibility; (b) organo‐mineral and ‐metal stabilization; (c) biodegradability of plant inputs; (d) abiotic environmental factors; (e) biochemical reactivity and diversity; and (f) microbial physiology and morphology. We then review the empirical evidence for these controls, their model representation, and outstanding knowledge gaps. We find relatively strong empirical support and model representation of abiotic environmental factors but disparities between data and models for biochemical reactivity and diversity, organo‐mineral and ‐metal stabilization, and biodegradability of plant inputs, particularly with respect to SOM destabilization for the latter two controls. More empirical research on physical inaccessibility and microbial physiology and morphology is needed to deepen our understanding of these critical SOM controls and improve their model representation. The SOM controls are highly interactive and also present some inconsistencies which may be reconciled by considering methodological limitations or temporal and spatial variation. Future conceptual frameworks must simultaneously refine our understanding of these six SOM controls at various spatial and temporal scales and within a hierarchical structure, while incorporating emerging insights. This will advance our ability to accurately predict SOM dynamics.

54 ENVIRONMENTAL SCIENCES↗