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At least 127 records · Page 7

Conformal Hierarchical Simulation-Based Inference with Local Validity

Trustworthy and interpretable uncertainty quantification is a long-standing challenge in artificial intelligence. Simulation-based inference (SBI) comprises a broad swath of approaches for estimating latent parameters with uncertainties. Although flexible neural density estimators in SBI can be remark- ably expressive capturing highly structured, high-dimensional posteriors their credible regions can be badly mis-calibrated and are often only accompanied by heuristic coverage checks. We present the first SBI framework that delivers finite-sample local valid coverage guarantees that hold in the neighborhood of each observation. Our framework can couple any off-the-shelf hierarchical SBI engine with a confor- mal Bayesian post-processing step that operates on the posterior predictive density. A kernel-weighted conformity score adapts the conformal quantile to the local geometry of the data, yielding prediction sets that are simultaneously (i) marginally calibrated, (ii) locally valid, and (iii) hierarchical, handling global and observation-specific parameters in a single pass. Through experiments on synthetic data and benchmarks from neuroscience and physics, we show that our approach attains 1 − α coverage, where prior SBI methods under- or over-cover. Our approach also maintains a competitive, credible set size with minimal computational overhead. Finally, our approach can be used to make predictions on real data and give valid credible regions modulo weight-initialization-based model mis-specification.

Trivedi, Shubhendu [Fermilab]↗

Ultracoherent superconducting cavity-based multiqudit platform with error-resilient control

Superconducting radio-frequency (SRF) cavities offer a promising platform for quantum computing due to their long coherence times, yet integrating nonlinear elements like transmons for control often introduces additional loss. We report a multimode quantum system based on a 2-cell elliptical-shaped SRF cavity, comprising two cavity modes weakly coupled to an ancillary transmon circuit, designed to preserve coherence while enabling efficient control of the cavity modes. We mitigate the detrimental effects of the transmon decoherence through careful design optimization that reduces transmon-cavity couplings and participation in the dielectric substrate and lossy interfaces, to achieve single-photon lifetimes of 20.6 ms and 15.6 ms for the two modes, and a pure dephasing time exceeding 40 ms. This marks an order-of-magnitude improvement over prior 3D multimode memories. Leveraging sideband interactions and novel error-resilient protocols, including measurement-based correction and post-selection, we achieve high-fidelity control over quantum states. This enables the preparation of Fock states up to N = 20 with fidelities exceeding 95%, the highest reported to date to the authors' knowledge, as well as two-mode entanglement with an estimated coherence-limited fidelities of 99.9% after post-selection. These results establish our platform as a robust foundation for quantum information processing, allowing for future extensions to high-dimensional qudit encodings.

Lu, Yao [Fermilab] (ORCID:000000020413698X)↗

Ultracoherent superconducting cavity-based multiqudit platform with error-resilient control

Superconducting radio-frequency (SRF) cavities offer a promising platform for quantum computing due to their long coherence times, yet integrating nonlinear elements like transmons for control often introduces additional loss. We report a multimode quantum system based on a 2-cell elliptical-shaped SRF cavity, comprising two cavity modes weakly coupled to an ancillary transmon circuit, designed to preserve coherence while enabling efficient control of the cavity modes. We mitigate the detrimental effects of the transmon decoherence through careful design optimization that reduces transmon-cavity couplings and participation in the dielectric substrate and lossy interfaces, to achieve single-photon lifetimes of 20.6 ms and 15.6 ms for the two modes, and a pure dephasing time exceeding 40 ms. This marks an order-of-magnitude improvement over prior 3D multimode memories. Leveraging sideband interactions and novel error-resilient protocols, including measurement-based correction and post-selection, we achieve high-fidelity control over quantum states. This enables the preparation of Fock states up to N = 20 with fidelities exceeding 95%, the highest reported to date to the authors' knowledge, as well as two-mode entanglement with an estimated coherence-limited fidelities of 99.9% after post-selection. These results establish our platform as a robust foundation for quantum information processing, allowing for future extensions to high-dimensional qudit encodings.

Lu, Yao [Fermilab] (ORCID:000000020413698X)↗

Intrusive Uncertainty Quantification and Optimal Experiment Design in the Open-Source Pyomo Ecosystem

This contribution describes ParmEst and Pyomo.DoE, two pillars of the open-source Python-based Pyomo ecosystem for computational optimization with (partial differential) algebraic equation mathematical models. Specifically, ParmEst facilitates intrusive frequentist parameter estimation (PE) and uncertainty quantification (UQ) through built-in features, such as covariance matrix estimation, bootstrapping, and likelihood ratio tests. Complementary, Pyomo.DoE enables optimal experiment design by maximizing various metrics of the Fisher information matrix, such as A-optimality (trace), D-optimality (determinant), E-optimality (minimum eigenvalue), and ME-optimality (condition number). ParmEst and Pyomo.DoE can solve high-dimensional optimization problems by leveraging the model structure and exact derivative information. Finally, we will discuss future opportunities to integrate PE and UQ capabilities with optimization under uncertainty, including robust optimization with non-convex models via PyROS.

97 MATHEMATICS AND COMPUTING↗

High entropy oxides prediction and discovery by the Mixed Enthalpy-Entropy Descriptor

The vast, high-dimensional composition space of high-entropy oxides (HEOs) offers exceptional opportunities for functional materials discovery, yet it also poses a fundamental challenge: the rational and efficient prediction of stable, synthesizable compositions and the corresponding structure–property relationships. Despite growing interest, the field still lacks broadly applicable, physically grounded descriptors capable of navigating various large chemical spaces. Here, we introduce a Mixed Enthalpy–Entropy Descriptor (MEED) that enables rapid, first-principles–based prediction of HEOs synthesizability across diverse chemistries. Using MEED, we perform high-throughput screening of two distinct HEO families: rocksalt oxides and perovskite oxides. The predicted top candidates in each family were experimentally validated. MEED reveals unifying thermodynamic and structural principles governing stability across both chemical compositions and polymorphs, providing mechanistic insight into the formation of high-entropy phases. This work significantly broadens the accessible chemical design space for HEOs and establishes a data-efficient framework for accelerating the discovery of next-generation functional materials.

Yu, Liping [University of Central Florida]↗

Searching for the Most Harmful Field Errors in the HSR IR Superconducting Magnets

In this project, we improve beam stability for the Electron-Ion Collider. Magnetic field errors can reduce beam stability, making it essential to identify the field errors that have the greatest impact on accelerator performance. However, this is particularly challenging because beam stability depends on the complex interactions of many magnetic field errors, resulting in a high-dimensional and nonlinear optimization problem. We determine which field errors are the most influential for the large physical aperture superconducting magnet B2PF, a critical magnet in the Interaction Region (IR) in the Hadron Storage Ring (HSR). We complete and analyze nearly 30,000 simulations on the Brookhaven National Laboratory Linux Cluster by varying 18 nonlinear magnetic field errors. We evaluate beam stability using the dynamic aperture and the tune diffusion. We identify the field errors that most strongly influence beam stability and establish quantitative field error tolerances that improve accelerator performance.

43 PARTICLE ACCELERATORS↗

Dimensional Reduction for Sampled Priors and Application to Photometric Redshift Distributions

A typical Bayesian inference on the values of some parameters of interest q from some data D involves running a Markov Chain (MC) to sample from the posterior $p$($q$,$n$|$D$) $\propto$ $\mathcal{L}$($D$|$q$,$n$)$p$(q)$p$($n$), where n are some nuisance parameters with a separable prior. In some cases, the nuisance parameters are high-dimensional, and their prior p(n) is itself defined only by a set of samples that have been drawn from some other MC. The MC for the posterior will typically require evaluation of p(n) at arbitrary values of n, i.e., one needs to provide a density estimator over the full n space from the provided samples. But the high dimensionality of n hinders both the density estimation and the efficiency of the MC for the posterior. We describe a solution to this problem: a linear compression of the n space into a much lower-dimensional space u, which projects away directions in n space that cannot appreciably alter $\mathcal{L}$. The algorithm for doing so is a slight modification to principal components analysis, and is less restrictive on p(n) than other proposed solutions to this issue. We demonstrate this “mode projection” technique using the analysis of 2-point correlation functions of weak lensing fields and galaxy density in the Dark Energy Survey, where n is a binned representation of the redshift distribution n(z) of the galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Score-based deterministic density sampling

We propose a deterministic sampling framework using Score-Based Transport Modeling for sampling an unnormalized target density π given only its score ∇ log π. Our method approximates the Wasserstein gradient flow on KL($f_t$∥π) by learning the time-varying score ∇ log $f_t$ on the fly using score matching. While having the same marginal distribution as Langevin dynamics, our method produces smooth deterministic trajectories, resulting in monotone noise-free convergence. We prove that our method dissipates relative entropy at the same rate as the exact gradient flow, provided sufficient training. Numerical experiments validate our theoretical findings: our method converges at the optimal rate, has smooth trajectories, and is often more sample efficient than its stochastic counterpart. Experiments on high-dimensional image data show that our method produces high-quality generations in as few as 15 steps and exhibits natural exploratory behavior. The memory and runtime scale linearly in the sample size.

97 MATHEMATICS AND COMPUTING↗

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗

Computationally efficient subglacial drainage modelling using Gaussian process emulators: GlaDS-GP v1.0

Subglacial drainage models represent water flow at the ice–bed interface through coupled distributed and channelized systems to determine water pressure, discharge, and drainage system geometry. While they are used to understand processes such as the relationship between surface melt and ice flow, the number of uncertain model parameters and the computational cost of running models makes it difficult to adequately explore the high-dimensional parameter space and evaluate uncertainty in model predictions. Here, we develop Gaussian process (GP) emulators that make fast predictions with associated uncertainty of subglacial drainage model outputs. Using a truncated principal component (PC) basis representation, we construct a GP emulator for diurnally averaged subglacial water pressure. We also explore emulation of scalar variables describing drainage efficiency and configuration. We train the emulators using ensembles of up to 512 simulations varying eight parameters of the Glacier Drainage System (GlaDS) model on a synthetic domain intended to represent an ice-sheet margin. The emulators make predictions ∼ 1000 times faster than GlaDS simulations, with errors <3 % for the water pressure field and ∼ 5 %–9 % for drainage efficiency and configuration. We apply the emulators to explore the eight-dimensional parameter space by computing variance-based parameter sensitivity indices, finding that three parameters (ice flow coefficient, bed bump aspect ratio, and the subglacial cavity system conductivity) explain 90 % of the variance in modelled water pressure in response to parameter changes. The GP emulator approach described here is well suited to integrating observational data with models to make calibrated, credible predictions of subglacial drainage.

58 GEOSCIENCES↗

Landscaper v1

Understanding the inner workings of machine learning models through their loss landscapes offers crucial insights into model properties, optimization dynamics, and generalizability. However, accessing these insights has traditionally required specialized mathematical expertise, limiting broader adoption. Landscaper is an open-source Python package designed to bridge this gap. Landscaper seamlessly integrates a suite of multi-dimensional loss landscape analyses with cutting-edge topological data analysis (TDA) methods. This powerful combination makes both fundamental loss landscape analysis and advanced TDA techniques accessible to the broader scientific ML community, without requiring deep pre-existing mathematical knowledge. Landscaper offers three key functionalities: * Construction: Builds detailed loss landscape representations through versatile low and high-dimensional sampling techniques. * Quantification: Applies advanced metrics, including a novel topological data analysis (TDA) based smoothness metric, enabling new perspectives on model behavior. * Visualization: Offers intuitive tools to visualize and interpret loss landscapes, providing actionable insights beyond traditional performance metrics.

Weber, Gunther [Lawrence Berkeley National Laborat↗

The Maximal Entanglement Limit in Statistical and High-energy Physics

These lectures advocate the idea that quantum entanglement provides a unifying foundation for both statistical physics and high-energy interactions. I argue that, at sufficiently long times or high energies, most quantum systems approach a Maximal Entanglement Limit (MEL) in which phases of quantum states become unobservable, reduced density matrices acquire a thermal form, and probabilistic descriptions emerge without invoking ergodicity or classical randomness. Within this framework, the emergence of probabilistic parton model, thermalization in the break-up of confining strings and in high-energy collisions, and the universal small-x behavior of structure functions arise as direct consequences of entanglement and geometry of high-dimensional Hilbert space.

36 MATERIALS SCIENCE↗

ZEUS: An Efficient GPU Optimization Method Integrating PSO, BFGS, and Automatic Differentiation

We introduce a novel, efficient computational method, ZEUS, for numerical optimization, and provide an open-source implementation. It has four key ingredients: (1) particle swarm optimization (PSO), (2) the use of the Broyden-Fletcher-Goldfarb-Shanno (BFGS) method, (3) automatic differentiation (AD), and (4) GPUs. Our approach addresses the computational challenges inherent in high-dimensional, non-convex optimization problems. In the first phase of the algorithm, we get a potentially good set of starting points using PSO. Thereafter, we run BFGS independently in parallel from these starting points. BFGS is one of the best-performing algorithms for numerical optimization. However, it requires the gradient of the function being optimized. ZEUS integrates automatic differentiation into BFGS thus avoiding the need for the user to calculate derivatives explicitly. The use of GPUs allows ZEUS to speed up the calculations substantially. We carry out systematic studies to explore the trade-offs between the number of PSO iterations taken, starting points, and BFGS iteration depth. We show that a handful of iterations of PSO can improve global convergence when combined with BFGS. We also present performance studies using common test functions. The source code can be found at https://github.com/fnal-numerics/global-optimizer-gpu.

Soos, Dominik [Old Dominion U.]↗

HDSense: An efficient method for ranking observable sensitivity

Identifying which observables most effectively constrain model parameters can be computationally prohibitive when considering full likelihoods of many correlated observables. This is especially important for, e.g., hadronization models, where high precision is required to interpret the results of collider experiments. We introduce the High-Dimensional Sensitivity (HDSense) score, a computationally efficient metric for ranking observable sets using only one-dimensional histograms. Derived by profiling over unknown correlations in the Fisher information framework, the score balances total information content against redundancy between observables. We apply HDSense to rank a set observables in terms of their constraining power with respect to five parameters of the Lund string model of hadronization implemented in Pythia using simulated leptonic collider events at the $Z$ pole. Validation against machine-learning--based full-likelihood approximations demonstrates that HDSense successfully identifies near-optimal observable subsets. The framework naturally handles data from multiple experiments with different acceptances and incorporates detector effects. While demonstrated on hadronization models, the methodology applies broadly to generic parameter estimation problems where correlations are unknown or difficult to model.

Assi, Benoît [Cincinnati U.] (ORCID:00000003092433↗

Generative models on phase space

Deep generative models such as diffusion and flow matching are powerful machine learning tools capable of learning and sampling from high-dimensional distributions. They are particularly useful when the training data appears to be concentrated on a submanifold of the data embedding space. For high-energy physics data, consisting of collections of relativistic energy-momentum 4-vectors, this submanifold can enforce extremely strong physically-motivated priors, such as energy and momentum conservation. If these constraints are learned only approximately, rather than exactly, this can inhibit the interpretability and reliability of such generative models. To remedy this deficiency, we introduce generative models which are, by construction, confined at every step of their sampling trajectory to the manifold of massless N-particle Lorentz-invariant phase space in the center-of-momentum frame. In the case of diffusion models, the "pure noise" forward process endpoint corresponds to the uniform distribution on phase space, which provides a clear starting point from which to identify how correlations among the particles emerge during the reverse (de-noising) process. We demonstrate that our models are able to learn both few-particle and many-particle distributions with various singularity structures, paving the way for future interpretability studies using generative models trained on simulated jet data.

Bogorad, Zachary [Fermilab]↗

CaloTrilogy: Toward a Breakthrough in One-Step, End-to-End, Physics-Guided Shower Generation for Modern Calorimeters

High-precision calorimeter simulation at current and future colliders imposes rapidly growing computational demands, motivating the development of machine-learning surrogates for traditional Monte Carlo tools such as Geant4. Flow matching and diffusion-based generative models have become leading approaches for high-dimensional fast simulation because of their sample quality, but typically require ${\cal O}(100)$ function evaluations at inference and often rely on auxiliary networks to constrain global observables, compromising streamlined end-to-end generation. We introduce a unified framework that improves the balance between speed, shower quality, and physics fidelity. The method combines: (i) an average velocity field integrator that enables sampling in one or a few evaluations; (ii) a learned generative prior in shower space, constructed from data rather than random noise; and (iii) physics-guided loss terms that impose inductive biases on key observables during training. These elements are training time regularizers, preserving end-to-end inference with no additional cost. With only one or a few evaluation steps, the model achieves shower quality competitive with state-of-the-art flow and diffusion approaches, tested on several public high granularity calorimeter datasets. The results demonstrate inter-layer shower structure consistent with the underlying physics, providing a strong candidate for future fast simulation workflows.

Jiang, Cheng [Edinburgh U.]↗

Affine Transformations to Enable Machine Learning for Semi-Quantitative EDS Analysis

Energy Dispersive X-ray Spectroscopy (EDS) is an essential technique for determining elemental concentrations and distributions within microstructures, critical for materials discovery, optimization, and qualification. However, most published EDS data is qualitative because current quantitative EDS analysis methods require extensive calibration and post-processing, limiting their practicality and widespread adoption. This work seeks to establish a framework for accelerated EDS characterization and spectrum analysis that can leverage ML to analyze correlations between various elemental compositions and resulting EDS spectra. The complex physics and data result in a high-dimensional problem that grows exponentially with the number of elements in the system and the complexity of the spectrum analysis. ML provides a way to compute and optimize the results of this highly dimensional problem in a flexible way to tailor it to the user’s specific needs and material system. However, the framework emphasizes transparency through a strictly mathematical affine transformation, so the analysis remains understandable and reviewable to facilitate adoption by the scientific community. While currently implemented methods are simplistic and unvalidated, further development and demonstration of this framework could enable high-throughput, accurate, and accessible EDS characterization.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Affine Transformations to Correlate Experimental and Simulated EDS Spectra for Multi-Element Systems

Energy Dispersive X-ray Spectroscopy (EDS) is an essential technique for determining elemental concentrations and distributions within microstructures, critical for materials discovery, optimization, and qualification. However, most published EDS data is qualitative because current quantitative EDS analysis methods require extensive calibration and post-processing, limiting their practicality and widespread adoption. This work seeks to establish a framework for accelerated EDS characterization and spectrum analysis that can leverage ML to analyze correlations between various elemental compositions and resulting EDS spectra. The complex physics and data result in a high-dimensional problem that grows exponentially with the number of elements in the system and the complexity of the spectrum analysis. ML provides a way to compute and optimize the results of this highly dimensional problem in a flexible way to tailor it to the user’s specific needs and material system. However, the framework emphasizes transparency through a strictly mathematical affine transformation, so the analysis remains understandable and reviewable to facilitate adoption by the scientific community. While currently implemented methods are simplistic and unvalidated, further development and demonstration of this framework could enable high-throughput, accurate, and accessible EDS characterization.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗