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At least 73 records · Page 4

FunDiff: diffusion models over function spaces for physics-informed generative modeling

Recent advances in generative modeling-particularly diffusion models and flow matching-have been widely used for synthesizing discrete data such as images and videos. However, adapting these models to physical applications remains challenging, as the quantities of interest are continuous functions governed by complex physical laws. To address this, we introduce FunDiff, an efficient and robust framework for generative modeling in function spaces. FunDiff combines a latent diffusion process with a function autoencoder architecture to handle input functions with varying discretizations, generates continuous functions that can be evaluated at arbitrary locations, and seamlessly incorporate physical priors. These priors are enforced through architectural constraints or physics-informed loss functions, ensuring that generated samples satisfy fundamental physical laws. We theoretically establish minimax optimality guarantees for density estimation in function spaces, demonstrating that diffusion-based estimators achieve optimal convergence rates under suitable regularity conditions. We further demonstrate the practical effectiveness of FunDiff across diverse applications in fluid dynamics and solid mechanics. Empirical results indicate that our method can generate physically consistent samples with high fidelity to the target distribution, and exhibit robustness to noisy and low-resolution data.

Wang, Sifan [Yale University, New Haven, CT (Unite↗

Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Forecasting of electronic devices lifetime on the basis of activation models of functional parameters drift

We propose a model of functional parameters drift for electronic devices, allowing predicting their lifetime. The method of model parameters estimation is developed. The developed model allows optimizing the accelerated tests modes, taking into account the complex impact of stress factors. The results are applicable for modern electronic devices with a failure rate less than 1 FIT. The results are applicable if the physical and chemical processes leading to electronic devices degradation have an activation mechanism; the activation process is due to the temperature.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A model distribution function for relativistic bi-Maxwellian with drift

A model distribution function for relativistic bi-Maxwellian with drift is proposed, based on the maximum entropy principle and the relativistic canonical transformation. Since the obtained expression is compatible with the existing distribution functions and has a relatively simple form as well as smoothness, it might serve as a useful tool in the research fields of space or high temperature fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SU-E-T-39: A Logistic Function-Based Model to Predict Organ-At-Risk (OAR) DVH in IMRT Treatment Planning

Purpose: To investigate the feasibility of a logistic function-based model to predict organ-at-risk (OAR) DVH for IMRT planning. The predicted DVHs are compared to achieved DVHs by expert treatment planners. Methods: A logistic function is used to model the OAR dose-gradient function. This function describes the percentage of the prescription dose as a function of the normal distance to PTV surface. The slope of dose-gradient function is function of relative spatial orientation of the PTV and OARs. The OAR DVH is calculated using the OAR dose-gradient function assuming that the dose is same for voxels with same normal distance to PTV. Ten previously planned prostate IMRT plans were selected to build the model, and the following plan parameters were calculated as possible features to the model: the PTV maximum/minimum dose, PTV volume, bladder/rectum volume in the radiation field, percentage of bladder/rectum overlapping with PTV, and the distance between the bladder/rectum centroid and PTV. The bladder/rectum dose-gradient function was modeled and applied on 10 additional test cases, and the predicted and achieved clinical bladder/rectum DVHs were compared: V70 (percentage of volume receiving 70Gy and above), V65, V60, V55, V50, V45, V40. Results: The following parameters were selected as model features: PTV volume, and distance of centroid of rectum/bladder to PTV. The model was tested with 10 additional patients. For bladder, the absolute difference (mean±standard deviation) between predicted and clinical DVHs is V70=−0.3±3.2, V65=−0.8±3.9, V60=1.5±4.3, V55=1.7±5.3, V50=−0.6±6.4, V45=0.6±6.5, and V40=0.9±5.7, the correlation coefficient is 0.96; for rectum, the difference is V70=1.5±3.8, V65=1.2±4.2, V60=−0.1±5.3, V55=1.0±6.6, V50=1.6±8.7, V45=1.9±9.8, and V40=1.5±10.1, and the correlation coefficient is 0.87. Conclusion: The OAR DVH can be accurately predicted using the OAR dose-gradient function in IMRT plans. This approach may be used as a quality control tool and aid less experienced planners determine benchmarks for plan quality.

60 APPLIED LIFE SCIENCES↗

Berry Phase and Model Wave Function in the Half-Filled Landau Level

We construct model wave functions for the half-filled Landau level parametrized by “composite fermion occupation-number configurations” in a two-dimensional momentum space, which correspond to a Fermi sea with particle-hole excitations. When these correspond to a weakly excited Fermi sea, they have a large overlap with wave functions obtained by the exact diagonalization of lowest-Landau-level electrons interacting with a Coulomb interaction, allowing exact states to be identified with quasiparticle configurations. We then formulate a many-body version of the single-particle Berry phase for adiabatic transport of a single quasiparticle around a path in momentum space, and evaluate it using a sequence of exact eigenstates in which a single quasiparticle moves incrementally. In this formulation the standard free-particle construction in terms of the overlap between “periodic parts of successive Bloch wave functions” is reinterpreted as the matrix element of a “momentum boost” operator between the full Bloch states, which becomes the matrix elements of a Girvin-MacDonald-Platzman density operator in the many-body context. Here, this allows the computation of the Berry phase for the transport of a single composite fermion around the Fermi surface. In addition to a phase contributed by the density operator, we find a phase of exactly π for this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Machine‐learning‐based construction of barrier functions and models for safe model predictive control

Abstract In this paper, we propose a control Lyapunov‐barrier function‐based model predictive control method utilizing a feed‐forward neural network specified control barrier function (CBF) and a recurrent neural network (RNN) predictive model to stabilize nonlinear processes with input constraints, and to guarantee that safety requirements are met for all times. The nonlinear system is first modeled using RNN techniques, and a CBF is characterized by constructing a feed‐forward neural network (FNN) model with unique structures and properties. The FNN model for the CBF is trained based on data samples collected from safe and unsafe operating regions, and the resulting FNN model is verified to demonstrate that the safety properties of the CBF are satisfied. Given sufficiently small bounded modeling errors for both the FNN and the RNN models, the proposed control system is able to guarantee closed‐loop stability while preventing the closed‐loop states from entering unsafe regions in state‐space under sample‐and‐hold control action implementation. We provide the theoretical analysis for bounded unsafe sets in state‐space, and demonstrate the effectiveness of the proposed control strategy using a nonlinear chemical process example with a bounded unsafe region.

Chen, Scarlett↗

Least H 2 norm updating of quadratic interpolation models for derivative-free trust-region algorithms

One particular class of derivative-free optimization algorithms is trust-region algorithms based on quadratic models given by the under-determined interpolation. Different techniques in updating the quadratic model from iteration to iteration will give different interpolation models. We propose a new way to update the quadratic model by minimizing the $H^{2}$ norm of the difference between neighboring quadratic models. The motivation for applying the $H^{2}$ norm is given. The theoretical properties of our new updating technique are also presented. We propose the projection in the sense of $H^{2}$ norm and the interpolation error analysis of our model function. We obtain the coefficients of the quadratic model function using the Karush–Kuhn–Tucker (KKT) conditions. Numerical results show the advantages of our model on the test set considered, and the derivative-free algorithms based on our least $H^{2}$ norm updating quadratic model functions can solve test problems with fewer function evaluations than the algorithm based on the least Frobenius norm updating model and the other compared methods.

derivative-free optimization↗

Elucidation of SESANS correlation functions through model

Several single-modal Debye correlation functions are closely examined to elucidate the behaviorof their corresponding SESANS (Spin Echo Small Angle Neutron Scattering) correlation functions.We ¯nd that the upper bound of a Debye correlation function and of its SESANS correlation func-tion is identical. For discrete Debye correlation functions, the peak of SESANS correlation functionemerges at their ¯rst discrete point, whereas for continuous Debye correlation functions with greaterwidth, the peak position shifts to a greater value. In both cases, the intensity and shape of thepeak of the SESANS correlation function are determined by the width of the normalized Debyecorrelation functions. In the application, we mimic the intramolecular and intermolecular Debyecorrelation functions of liquids composed of interacting particles by using the simple models toelucidate their competition in the SESANS correlation function. Our calculations show that theposition of the ¯rst minimum of SESANS correlation function shifts to a smaller value as inter-molecular attraction or correlation is enhanced. The minimum value can be positive or negative,and the positive values are observed for the cases equivalent to stronger intermolecular attraction,consistent with literature results based on more sophisticated liquid state theory and simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multiobjective Optimal Controlled Variable Selection for a Gas Turbine–Solid Oxide Fuel Cell System Using a Multiagent Optimization Platform

Hybrid gas turbine–fuel cell systems have immense potential for high efficiency in electrical power generation with cleaner emissions compared with fossil-fueled power generation. We report a systematic controlled variable (CV) selection method is deployed for a hybrid gas turbine–fuel cell system in the HyPer (hybrid performance) facility at the U.S. Department of Energy’s National Energy Technology Laboratory (NETL) for maximizing its economic and control performance. A three-stage approach is used for the CV selection comprising a priori analysis, multiobjective optimization, and a posteriori analysis. The a priori analysis helps to screen off several candidate CVs, thus reducing the size of the combinatorial optimization problem for multiobjective CV selection. For optimal CV selection, a transfer function model of the HyPer facility is identified. By considering several candidate models, the final transfer function model is selected using Akaike’s Final Prediction Error criterion. Experimental data from the HyPer facility are used to estimate the noise in the measurement data. For solving the combinatorial multiobjective optimization problem for CV selection, a multiagent optimization platform comprising simulated annealing, genetic algorithm, and efficient ant colony optimization algorithms is used. Pareto-optimal CV sets exhibit a high trade-off between the economic and control objective. The a posteriori analysis is undertaken for several top Pareto-optimal CV sets. An optimal CV set is selected that shows the best compromise between process economics and controllability under both nominal and off-design conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique

The particle size of supported catalysts is a key characteristic for determining structure–property relationships. It is a challenge to obtain this information accurately and in situ using crystallographic methods owing to the small size of such particles (<5 nm) and the fact that they are supported. In this work, the pair distribution function (PDF) technique was used to obtain the particle size distribution of supported Pt catalysts as they grow under typical synthesis conditions. The PDF of Pt nanoparticles grown on zeolite X was isolated and refined using two models: a monodisperse spherical model (single particle size) and a lognormal size distribution. The results were compared and validated using scanning transmission electron microscopy (STEM) results. Both models describe the same trends in average particle size with temperature, but the results of the number-weighted lognormal size distributions can also accurately describe the mean size and the width of the size distributions obtained from STEM. Since the PDF yields crystallite sizes, these results suggest that the grown Pt nanoparticles are monocrystalline. This work shows that refinement of the PDF of small supported monocrystalline nanoparticles can yield accurate mean particle sizes and distributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Significance of Aggregation Methods in Functional Group Modeling

The growth of forests and the feedbacks between forests and environmental changes are central issues in the planetary carbon cycle, global climate change, and basic plant ecology. A challenge to understanding both growth and feedbacks from local to global scales is that many critical metabolic processes vary among species. An innovation in solving this challenge is the recognition that species can be lumped into “functional groups” based on metabolic similarity, and these functional groups can then be studied in computational models that simulate ecosystem function. Despite the vast resources devoted to functional group studies and the progress made by them, an important logical and biological question has not been formally addressed, “How do the groupings alter the results of modeling studies?” To what extent do modeling results depend on the choices made in aggregating taxa into functional groups. Here, we consider the effects of using different aggregation strategies in simulating the carbon dynamics of a deciduous forest. Understanding the impacts that aggregation strategy has on efforts to simulate regional-to-global-scale forest dynamics offers insights into both ecosystem regulation and model function and addresses this central problem in the study of carbon dynamics.

54 ENVIRONMENTAL SCIENCES↗

On the Use of Lambert W Function for Modeling of Quantum Resonances

The Lambert W function is used to represent data (bound state energies) for the process of analytical continuation in the coupling constant. It is shown how the presence of the singularity of the W function restricts the accuracy of determination of the branch point. The accuracy of the determination of resonance parameters is also discussed. It is shown that even for moderately accurate input data the process of analytical continuation yields resonance parameters of accuracy surpassing modern experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

RootSlice —A novel functional-structural model for root anatomical phenotypes

Root anatomy is an important determinant of root metabolic costs, soil exploration, and soil resource capture. Root anatomy varies substantially within and among plant species. RootSlice is a multicellular functional-structural model of root anatomy developed to facilitate the analysis and understanding of root anatomical phenotypes. RootSlice can capture phenotypically accurate root anatomy in three dimensions of different root classes and developmental zones, of both monocotyledonous and dicotyledonous species. Several case studies are presented illustrating the capabilities of the model. For maize nodal roots, the model illustrated the role of vacuole expansion in cell elongation; and confirmed the individual and synergistic role of increasing root cortical aerenchyma and reducing the number of cortical cell files in reducing root metabolic costs. Integration of RootSlice for different root zones as the temporal properties of the nodal roots in the whole-plant and soil model OpenSimRoot/maize enabled the multiscale evaluation of root anatomical phenotypes, highlighting the role of aerenchyma formation in enhancing the utility of cortical cell files for improving plant performance over varying soil nitrogen supply. Such integrative in silico approaches present avenues for exploring the fitness landscape of root anatomical phenotypes.

59 BASIC BIOLOGICAL SCIENCES↗

Defect Thermodynamics and Transport Properties of Proton Conducting Perovskite Electrode and Electrolyte Materials Evaluated Based on Density Functional Theory Modeling

Both electron-rich and electron-poor perovskite oxides have been used in solid oxide cell applications as electrode and electrolyte materials. The rich oxygen defect chemistry and its coupling to temperature, hydrogen-steam or oxygen-steam gas pressure, or to the applied potentials creates enormous complexities for modeling performance and degradation of the materials. Herein, density functional theory-based thermodynamic modeling was carried out to describe the defect chemistry and transport properties of the proton-conducting electrolyte BaZr1-xYxO3-δ (x≤0.1) and of the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr). The defect thermodynamics of intrinsic point defects and the hydrogen-related defect reactions were solved in integrated defect models and further used to predict the Brouwer diagram and the transport properties of the functional perovskites. For the electron-poor electrolytes BaZr0.9Y0.1O3-δ, the developed model has been used to describe the experimental transport properties in the SOC operating conditions. Specifically, the roles played by the acceptor-bound holes and the intrinsic and hydrogen point defects upon the conductivities of holes, protons, and oxygen vacancies under the hydrogen-rich and oxygen-rich conditions at various humidity levels were demonstrated. A defect modeling tool was also developed for the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr) to examine magnetic effects and hydride defects in defect equilibria.

defect thermodynamics↗

Large language models generate functional protein sequences across diverse families

Deep-learning language models have shown promise in various biotechnological applications, including protein design and engineering. Here, in this paper, we describe ProGen, a language model that can generate protein sequences with a predictable function across large protein families, akin to generating grammatically and semantically correct natural language sentences on diverse topics. The model was trained on 280 million protein sequences from >19,000 families and is augmented with control tags specifying protein properties. ProGen can be further fine-tuned to curated sequences and tags to improve controllable generation performance of proteins from families with sufficient homologous samples. Artificial proteins fine-tuned to five distinct lysozyme families showed similar catalytic efficiencies as natural lysozymes, with sequence identity to natural proteins as low as 31.4%. ProGen is readily adapted to diverse protein families, as we demonstrate with chorismate mutase and malate dehydrogenase.

59 BASIC BIOLOGICAL SCIENCES↗

Landmark-Warped Emulators for Models with Misaligned Functional Response

Many computer models output functional data, and in some cases, these functional data have similar, but misaligned, shape characteristics. In this paper, we introduce a general approach for building emulators for computer models that output misaligned functional data when key values in the functional response (landmarks) can be easily identified. This approach has two main parts: modeling the aligned (using the landmarks) functional data, and modeling the functions that map the misaligned data to the aligned space (warping functions). As the warping functions are required to be monotonic, we give special attention to modeling monotonic functional response data. We discuss how our approach can be easily applied for a variety of typical emulators, such as Gaussian processes, Bayesian multivariate adaptive regression splines, and Bayesian additive regression trees, and how sensitivity analysis can be performed. We demonstrate our approach by building emulators for two applications: (1) a high-energy-density physics computer model used to simulate inertial confinement fusion ignition experiments, where model outputs are highly misaligned, and (2) a multiphysics continuum hydrocode used to simulate high-velocity impact experiments, where model outputs are only slightly misaligned. In case (1) traditional methods cannot be applied, while in (2) they can be applied, but the proposed method performs significantly better.

97 MATHEMATICS AND COMPUTING↗