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At least 451 records · Page 25

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DOE OSTI2025

A comparison of probabilistic generative frameworks for molecular simulations

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. Here, in this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: neural spline flows, conditional flow matching, and denoising diffusion probabilistic models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) neural spline flows do best at capturing mode asymmetry present in low-dimensional data, (ii) conditional flow matching outperforms other models for high-dimensional data with low complexity, and (iii) denoising diffusion probabilistic models appear the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib9 peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks.

Artificial intelligence↗

DOE OSTI2025

End-to-End Workflow for Machine-Learning-Based Qubit Readout With QICK and hls4ml

In this article, we present an end-to-end workflow for superconducting qubit readout that embeds codesigned neural networks into the quantum instrumentation control kit (QICK). Capitalizing on the custom firmware and software of the QICK platform, which is built on Xilinx radiofrequency system-on-chip field-programmable gate arrays (FPGAs), we aim to leverage machine learning (ML) to address critical challenges in qubit readout accuracy and scalability. The workflow utilizes the hls4ml package and employs quantization-aware training to translate ML models into hardware-efficient FPGA implementations via user-friendly Python application programming interfaces. We experimentally demonstrate the design, optimization, and integration of an ML algorithm for single transmon qubit readout, achieving 96% single-shot fidelity with a latency of 32.25 ns and less than 16% FPGA lookup table resource utilization. Our results offer the community an accessible workflow to advance ML-driven readout and adaptive control in quantum information processing applications.

42 ENGINEERING↗

DOE OSTI2025

Generative Vulnerability Assessment for Cyber-Physical Systems

Cyber-physical systems (CPS) are highly susceptible to malicious attacks due to their complex dynamics and interconnectivity. A comprehensive understanding of their vulnerabilities is essential for designing effective resilience measures. This paper presents a data-driven attack generative system for evaluating the vulnerability of CPS. The proposed approach formulates the vulnerability assessment problem as determining the feasibility of a specific attack set based on two boundary functions that represent the effectiveness and stealthiness of attacks. The attack generative model is trained using a custom loss function, with two universal approximators designed to learn the effectiveness and stealthiness functions simultaneously. Theoretical results for successful generation and asymptotic convergence of the resulting training algorithm are given. As a result, the proposed approach is evaluated via numerical simulation of an IEEE 14-bus system and gas pipeline systems, demonstrating its viability in learning how to attack nonlinear CPS and identify potential vulnerabilities.

Computer systems organization↗

DOE OSTI2025

Analog Systems for Edge Optimization

Over the past decade, analog computing has the subject of substantial research interest providing a path toward improved computational efficiency in the post-Dennard era. Analog matrix vector multiplication (MVM) accelerators provide a popular approach given the ubiquity of MVM operations in numerous applications. However, historically analog computing systems can struggle with applications requiring high precision due to the inherent susceptibility of these systems to analog non-idealities. Therefore, prior work on analog systems has focused either on applications known to be tolerant of limited precision (e.g., neural network inference), or using expensive techniques to emulate high-precision using many analog MVM operations. In this work, we propose an alternative approach. Motivated by recent advances in inexact nonlinear solvers and optimizers, we explore the potential of co-designing optimization algorithms which can take full advantage of the fundamentally inexact analog MVM operations. To enable these co-designed algorithms we also develop a general mathematical theory of the precision and energy efficiency of analog operations, and a new system architecture for tightly-coupled analog and digital computation. Finally, we examine the applicability of analog computing to a wider class of symmetric positive definite systems and find potential in using analog operations as a sparse approximate inverse preconditioner. With these core innovations, this project provides a path toward effectively implementing optimization algorithms on power-constrained autonomous and semi-autonomous systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Self-adaptive weights based on balanced residual decay rate for physics-informed neural networks and deep operator networks

Physics-informed deep learning has emerged as a promising alternative for solving partial differential equations. However, for complex problems, training these networks can still be challenging, often resulting in unsatisfactory accuracy and efficiency. In this work, we demonstrate that the failure of plain physics-informed neural networks arises from the significant discrepancy in the convergence rate of residuals at different training points, where the slowest convergence rate dominates the overall solution convergence. Based on these observations, we propose a pointwise adaptive weighting method that balances the residual decay rate across different training points. The performance of our proposed adaptive weighting method is compared with current state-of-the-art adaptive weighting methods on benchmark problems for both physics-informed neural networks and physics-informed deep operator networks. In conclusion, through extensive numerical results we demonstrate that our proposed approach of balanced residual decay rates offers several advantages, including bounded weights, high prediction accuracy, fast convergence rate, low training uncertainty, low computational cost, and ease of hyperparameter tuning.

Balanced convergence rate↗

DOE OSTI2025

Artificial to Spiking Neural Networks Conversion with Calibration in Scientific Machine Learning

Here, we introduce a method to convert physics-informed neural networks (PINNs), commonly used in scientific machine learning, to spiking neural networks (SNNs), which are expected to have higher energy efficiency compared to traditional artificial neural networks (ANNs). We first extend the calibration technique of SNNs to arbitrary activation functions beyond ReLU, making it more versatile, and we prove a theorem that ensures the effectiveness of the calibration. We successfully convert PINNs to SNNs, enabling computational efficiency for diverse regression tasks in solving multiple differential equations, including the unsteady Navier–Stokes equations. We demonstrate great gains in terms of overall efficiency, including separable PINNs (SPINNs), which accelerate the training process. Overall, this is the first work of this kind and the proposed method achieves relatively good accuracy with low spike rates.

PINN↗

DOE OSTI2025

Solving key challenges in collider physics with foundation models

Foundation models are neural networks that are capable of simultaneously solving many problems. Large language foundation models like ChatGPT have revolutionized many aspects of daily life, but their impact for science is not yet clear. In this paper, we use a new foundation model for hadronic jets to solve three key challenges in collider physics. In particular, we show how experiments can (1) save significant computing power when developing reconstruction algorithms, (2) perform a complete uncertainty quantification for high-dimensional measurements, and (3) search for new physics with model agnostic methods using low-level inputs. In each case, there are significant computational or methodological challenges with current methods that limit the science potential of deep learning algorithms. By solving each problem, we take jet foundation models beyond proof-of-principle studies and into the toolkit of practitioners.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

A generalizable machine learning-assisted fast Fourier transform algorithm to simulate the large strain phenomena in polycrystalline materials

Machine learning methods have shown initial promise in constitutive modeling for single crystals or homogenized polycrystals, delivering notable computational efficiency. However, existing machine learning-based constitutive models often lack generalizability, limiting their application across diverse boundary value problems. This study introduces a thermodynamics-informed artificial neural network model to accelerate rate-tangent crystal plasticity fast Fourier transform simulations for cross-scale deformation behaviors of polycrystals under complex loading. Our model integrates microstructural variability and local interactions effectively. To address local effects in each grain, we employ K-means clustering to group Gauss points within the microstructure into clusters assumed to be in similar mechanical states. This approach, based on self-clustering analysis, extends model scope from macroscopic stress response to the granular level, capturing mechanical responses and orientation evolution across grains. This reduces the number of nonlinear problems to solve, with cluster responses propagated throughout each group. The thermodynamics-based artificial neural network-extracted features are further processed using local material state clusters to account for history-dependent deformation and evolving microstructures. Additionally, representative volume element simulations with rate-tangent crystal plasticity fast Fourier transform provide reliable datasets for model training. The proposed model demonstrates high efficiency, accuracy, self-consistency, and enhanced generalizability in predicting strain–stress responses and orientation evolution at both individual grain and aggregate scales under complex loading conditions, such as biaxial tension and arbitrary loading scenarios.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Exploration of Novel Neuromorphic Methodologies for Materials Applications

Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the intricate network of atomic interactions. Graph neural networks (GNNs) have emerged as a popular approach for these tasks; however, they suffer from limitations such as inefficient hardware utilization and over-smoothing. Recent advancements in neuromorphic computing offer promising solutions to these challenges. In this work, we evaluate two such neuromorphic strategies known as reservoir computing and hyperdimensional computing. We compare the performance of both approaches for bandgap classification and regression using a subset of the Materials Project dataset. Our results indicate recent advances in hyperdimensional computing can be applied effectively to better represent molecular graphs.

Gobin, Derek [George Mason University, Virginia]↗

DOE OSTI2025

CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

artificial intelligence↗

DOE OSTI2024

Live cell imaging of cellular dynamics in poplar wood using computational cannula microscopy

This study presents significant advancements in computational cannula microscopy for live imaging of cellular dynamics in poplar wood tissues. Leveraging machine-learning models such as pix2pix for image reconstruction, we achieved high-resolution imaging with a field of view of 55µm using a 50µm-core diameter probe. Our method allows for real-time image reconstruction at 0.29 s per frame with a mean absolute error of 0.07. We successfully captured cellular-level dynamics in vivo , demonstrating morphological changes at resolutions as small as 3µm. We implemented two types of probabilistic neural network models to quantify confidence levels in the reconstructed images. This approach facilitates context-aware, human-in-the-loop analysis, which is crucial for in vivo imaging where ground-truth data is unavailable. Using this approach we demonstrated deep in vivo computational imaging of living plant tissue with high confidence (disagreement score ⪅0.2). This work addresses the challenges of imaging live plant tissues, offering a practical and minimally invasive tool for plant biologists.

Ingold, Alexander (ORCID:0009000752380016)↗

DOE OSTI2025

Predicting runtime and resource utilization of jobs on integrated cloud and HPC systems

Recent advances in virtualization technologies used in cloud computing offer performance that closely approaches bare-metal levels. Combined with specialized instance types and high-speed networking services for cluster computing, cloud platforms have become a compelling option for high-performance computing (HPC). However, most current batch job schedulers in HPC systems are designed for homogeneous clusters and make decisions based on limited information about jobs and system status. Scientists typically submit computational jobs to these schedulers with a requested runtime that is often over- or under-estimated. More accurate runtime predictions can help schedulers make better decisions and reduce job turnaround times. Here, they can also support decisions about migrating jobs to the cloud to avoid long queue wait times in HPC systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa↗

DOE OSTI2025

AutonomieAI: An efficient and deployable vehicle energy consumption estimation toolkit

Here, this paper presents AutonomieAI, a novel toolkit designed for efficient energy estimation of vehicles across diverse trip scenarios, routes, and drive cycles, applicable to a broad range of vehicle powertrain technologies. It leverages state-of-the-art Machine Learning techniques to deliver real-time energy prediction of vehicles, enabling co-simulation with transportation level system tools and opening doors for large-scale optimization at city, network or national level. Benchmark results show that AutonomieAI achieves high accuracy, with an average percentage error below 2% for most powertrain types, and computational efficiency capable of processing over 10,000 trips per second. Applications of AutonomieAI have potential to offer the flexibility to assist in solving eco-routing problems, optimize for vehicle and powertrain selection, study charging decision behavior, and optimize for charging station placement. AutonomieAI is the result of large neural network based model architectures, trained on very large and unique high fidelity vehicle simulation data. It is lightweight, deployable, efficient and has accuracy comparable to specialized and complex physics based simulation softwares.

Autonomie↗

DOE OSTI2026

Automated ICRF heating surrogate modeling via machine learning

This work introduces automated machine learning workflows that address critical bottlenecks in surrogate model development for Ion Cyclotron Range of Frequencies (ICRF) heating applications. The automated framework includes data analysis tools that transform raw datasets into actionable insights in seconds, replacing weeks of manual exploratory effort and ensuring consistent, reproducible dataset characterization. By integrating advanced hyperparameter optimization (HPO) methods including Bayesian optimization via BoTorch and Tree-structured Parzen Estimators (TPE), the framework significantly reduces model development time from weeks to hours, decreasing computational cost and required expertise, while enabling high-accuracy surrogate models. Compared to traditional hyperparameter scanning (HPS) techniques such as methodical, randomized, and grid searches, HPO methods achieve superior convergence and predictive performance, even when compared to already well-tuned reference models. On NSTX High Harmonic Fast Wave (HHFW) heating datasets, both Random Forest Regressor (RFR) and neural network surrogates demonstrate improved accuracy, achieving R 2 values beyond 0.97 and 0.98, respectively. The results show that while HPO gains are modest for robust architectures like RFR, they become essential for more sensitive models such as neural networks, highlighting the trade-offs across optimization strategies. Through automated workflows that eliminate manual hyperparameter tuning and require minimal ML expertise, this work enables widespread adoption of high-fidelity surrogate models across the fusion community for real-time plasma control, uncertainty quantification, rapid experimental scenario development, and integrated system optimization.

Sanchez-Villar, Alvaro [Princeton Plasma Physics L↗

DOE OSTI2024

Predictive model using artificial neural network to design phase change material-based ocean thermal energy harvesting systems for powering uncrewed underwater vehicles

Uncrewed Underwater Vehicles (UUVs) are a major beneficiary of the phase change material (PCM)-based ocean thermal energy harvesting technology for their mission needs. However, this technology relies on different parameters and energy conversion steps that could be critical to the general energy generation efficiency. Sea trials showed that the design performed lower than their laboratory design specifications. This underperformance results from different factors, mainly the UUV’s trajectory, travel time, underwater ocean currents, temperature fluctuations, and biofouling on the heat exchanger due to long term underwater operations. Therefore, there exists a need to continuously monitor the ambient energy harvesting system and predict system performance, for mission planning purposes. Two major parameters influencing the energy harvesting system include the final pressure inside the hydraulic energy storage vessel or accumulator, and the electrical load value. Here, this work focuses on the hydraulic to electric energy conversion system. Therefore, a combination of numerical model and experimental testing is used to develop a predictive model using artificial neural network using MATLAB. After validation with experimental testing, 1000 data samples obtained from the numerical model are used to train the ANN. Compared to the experimental results, the developed ANN model can predict in less than a second the designed benchtop system’s total efficiency with less than 15 percent maximum error range. This predictive model development represents a cost-effective way for optimization and a computational energy efficient mode aboard UUVs for mission planning for deployed UUVs using PCM-based ocean thermal energy harvesting technology.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2024

Transferring predictions of formation energy across lattices of increasing size*

In this study, we show the transferability of graph convolutional neural network (GCNN) predictions of the formation energy of the nickel-platinum solid solution alloy across atomic structures of increasing sizes. The original dataset was generated with the large-scale atomic/molecular massively parallel simulator using the second nearest-neighbor modified embedded-atom method empirical interatomic potential. Geometry optimization was performed on the initially randomly generated face centered cubic crystal structures and the formation energy has been calculated at each step of the geometry optimization, with configurations spanning the whole compositional range. Using data from various steps of the geometry optimization, we first trained our open-source, scalable implementation of GCNN called HydraGNN on a lattice of 256 atoms, which accounts well for the short-range interactions. Using this data, we predicted the formation energy for lattices of 864 atoms and 2048 atoms, which resulted in lower-than-expected accuracy due to the long-range interactions present in these larger lattices. We accounted for the long-range interactions by including a small amount of training data representative for those two larger sizes, whereupon the predictions of HydraGNN scaled linearly with the size of the lattice. Therefore, our strategy ensured scalability while reducing significantly the computational cost of training on larger lattice sizes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗