Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “ensemble machine learning”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Data-driven assessment of magnetic charged particle confinement parameter scaling in magnetized liner inertial fusion experiments on Z

In magneto-inertial fusion, the ratio of the characteristic fuel length perpendicular to the applied magnetic field R to the α-particle Larmor radius $ϱ_α$ is a critical parameter setting the scale of electron thermal-conduction loss and charged burn-product confinement. Here, using a previously developed deep-learning-based Bayesian inference tool, we obtain the magnetic-field fuel-radius product BR ∝ R / $ϱ_α$ from an ensemble of 16 magnetized liner inertial fusion (MagLIF) experiments. Observations of the trends in BR are consistent with relative trade-offs between compression and flux loss as well as the impact of mix from 1D resistive radiation magneto-hydrodynamics simulations in all but two experiments, for which 3D effects are hypothesized to play a significant role. Finally, we explain the relationship between BR and the generalized Lawson parameter χ. Our results indicate the ability to improve performance in MagLIF through careful tuning of experimental inputs, while also highlighting key risks from mix and 3D effects that must be mitigated in scaling MagLIF to higher currents with a next-generation driver.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries. This is achieved with a site permutation search (SPS) optimization algorithm based on Monte Carlo moves combined with simulated annealing and basin-hopping techniques. Our approach relies on the evidence that, for a given chemical composition, a CGCNN estimates the correct energetic ordering of different atomic decorations, as predicted by electronic structure calculations. This provides a suitable energy landscape that can be optimized according to site occupation, allowing the prediction of chemical decoration in crystals exhibiting mixed or disordered occupancy, or superstructural ordering. Verification of the procedure is carried out on several known compounds, including the superstructurally ordered clathrate compound Rb8Ga27Sb16 and vacancy-ordered perovskite Cs2SnI6, neither of which was previously seen during the neural network training. In addition, the critical temperature of an order–disorder phase transition in solid solution CuZn is probed with our SPS routines by sampling site configuration trajectories in the canonical ensemble. This strategy provides an accurate method for determining favorable decoration in complex crystals and analyzing site occupation at unprecedented speed and scale.

Chemistry↗
DOE OSTI2023

Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

Machine learning (ML) offers an attractive method for making predictions about molecular systems while circumventing the need to run expensive electronic structure calculations. Once trained on ab initio data, the promise of ML is to deliver accurate predictions of molecular properties that were previously computationally infeasible. In this work, we develop and train a graph neural network model to correct the basis set incompleteness error (BSIE) between a small and large basis set at the RHF and B3LYP levels of theory. Our results show that, when compared to fitting to the total potential, an ML model fitted to correct the BSIE is better at generalizing to systems not seen during training. We test this ability by training on single molecules while evaluating on molecular complexes. We also show that ensemble models yield better behaved potentials in situations where the training data is insufficient. However, even when only fitting to the BSIE, acceptable performance is only achieved when the training data sufficiently resemble the systems one wants to make predictions on. As a result, the test error of the final model trained to predict the difference between the cc-pVDZ and cc-pV5Z potential is 0.184 kcal/mol for the B3LYP density functional, and the ensemble model accurately reproduces the large basis set interaction energy curves on the S66x8 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Data-Driven Kinetic Reaction Networks for Separation Chemistry

Understanding complex, multistep chemical reactions at the molecular level is a major challenge whose solution would greatly benefit the design and optimization of numerous chemical processes. The separation of rare-earth (4f) and actinide (5f) elements is an example where improving our chemical understanding is important for designing and optimizing new chemistries, even with a limited number of observations. Here, in this work, we leverage data-driven artificial intelligence and machine-learning approaches to develop kinetic reaction networks that describe the liquid–liquid extraction mechanism of uranium using N,N-di-2-ethylhexyl-isobutyramide (DEHiBA). Specifically, we compare and contrast the properties of two classes of models: (1) purely data-driven models that are regularized using chemistry-agnostic, L1 regression and (2) chemistry-informed models that are regularized using relative reaction energies provided by quantum mechanical calculations. We observe that purely data-driven models are unbiased, simple, and accurate in their predictions of experimental measurements when provided with sufficient data but are difficult to fully constrain and interpret. In contrast, chemistry-informed models exhibit significantly improved chemical interpretability and consistency, providing a detailed description of the separation process while achieving high accuracy through ensemble averaging. Overall, the dominant species predicted to be extracted into the organic phase is UO 2 (NO 3 ) 2 (DEHiBA) 2 , agreeing with experimental slope analysis, thermodynamic modeling, EXAFS, and crystal structures. This work demonstrates that leveraging the fundamental structure of the problem can lead to efficient learning schemes that provide both accurate predictions and chemical insights at a low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bayesian reduced-order deep learning surrogate model for dynamic systems described by partial differential equations

We propose a reduced-order deep-learning surrogate model for dynamic systems described by time-dependent partial differential equations. This method employs space–time Karhunen–Loève expansions (KLEs) of the state variables and space-dependent KLEs of space-varying parameters to identify the reduced (latent) dimensions. Subsequently, a deep neural network (DNN) is used to map the parameter latent space to the state variable latent space. An approximate Bayesian method is developed for uncertainty quantification (UQ) in the proposed KL-DNN surrogate model. The KL-DNN method is tested for the linear advection–diffusion and nonlinear diffusion equations, and the Bayesian approach for UQ is compared with the deep ensembling (DE) approach, commonly used for quantifying uncertainty in DNN models. It was found that the approximate Bayesian method provides a more informative distribution of the PDE solutions in terms of the coverage of the reference PDE solutions (the percentage of nodes where the reference solution is within the confidence interval predicted by the UQ methods) and log predictive probability. The DE method is found to underestimate uncertainty and introduce bias. For the nonlinear diffusion equation, we compare the KL-DNN method with the Fourier Neural Operator (FNO) method and find that KL-DNN is 10% more accurate and needs less training time than the FNO method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Source-agnostic gravitational-wave detection with recurrent autoencoders

Abstract We present an application of anomaly detection techniques based on deep recurrent autoencoders (AEs) to the problem of detecting gravitational wave (GW) signals in laser interferometers. Trained on noise data, this class of algorithms could detect signals using an unsupervised strategy, i.e. without targeting a specific kind of source. We develop a custom architecture to analyze the data from two interferometers. We compare the obtained performance to that obtained with other AE architectures and with a convolutional classifier. The unsupervised nature of the proposed strategy comes with a cost in terms of accuracy, when compared to more traditional supervised techniques. On the other hand, there is a qualitative gain in generalizing the experimental sensitivity beyond the ensemble of pre-computed signal templates. The recurrent AE outperforms other AEs based on different architectures. The class of recurrent AEs presented in this paper could complement the search strategy employed for GW detection and extend the discovery reach of the ongoing detection campaigns.

47 OTHER INSTRUMENTATION↗
NASA NTRS2011

Collaborative Supervised Learning for Sensor Networks

Collaboration methods for distributed machine-learning algorithms involve the specification of communication protocols for the learners, which can query other learners and/or broadcast their findings preemptively. Each learner incorporates information from its neighbors into its own training set, and they are thereby able to bootstrap each other to higher performance. Each learner resides at a different node in the sensor network and makes observations (collects data) independently of the other learners. After being seeded with an initial labeled training set, each learner proceeds to learn in an iterative fashion. New data is collected and classified. The learner can then either broadcast its most confident classifications for use by other learners, or can query neighbors for their classifications of its least confident items. As such, collaborative learning combines elements of both passive (broadcast) and active (query) learning. It also uses ideas from ensemble learning to combine the multiple responses to a given query into a single useful label. This approach has been evaluated against current non-collaborative alternatives, including training a single classifier and deploying it at all nodes with no further learning possible, and permitting learners to learn from their own most confident judgments, absent interaction with their neighbors. On several data sets, it has been consistently found that active collaboration is the best strategy for a distributed learner network. The main advantages include the ability for learning to take place autonomously by collaboration rather than by requiring intervention from an oracle (usually human), and also the ability to learn in a distributed environment, permitting decisions to be made in situ and to yield faster response time.

Wagstaff, Kiri L.↗
DOE OSTI2023

A general spatial-temporal framework for short-term building temperature forecasting at arbitrary locations with crowdsourcing weather data

Weather forecasting has been a critical component to predict and control building energy consumption for better building energy management. Without accessibility to other data sources, the onsite observed temperatures or the airport temperatures are used in forecast models. In this paper, we present a novel approach by utilizing the crowdsourcing weather data from neighboring personal weather stations (PWS) to improve the weather forecast accuracy around buildings using a general spatial-temporal modeling framework. The final forecast is based on the ensemble of local forecasts for the target location using neighboring PWSs. Our approach is distinguished from existing literature in various aspects. First, we leverage the crowdsourcing weather data from PWS in addition to public data sources. In this way, the data is at much finer time resolution (e.g., at 5-minute frequency) and spatial resolution (e.g., arbitrary location vs grid). Second, our proposed model incorporates spatial-temporal correlation information of weather variables between the target building and a set of neighboring PWSs so that underlying correlations can be effectively captured to improve forecasting performance. Here, we demonstrate the performance of the proposed framework by comparing to the benchmark models on temperature forecasting for a building located at an arbitrary location at San Antonio, Texas, USA. In general, the proposed model framework equipped with machine learning technique such as Random Forest can improve forecasting by 50% compares with persistent model and has 90% chance to outperform airport forecast in short-term forecasting. In a real-time setting, the proposed model framework can provide more accurate temperature forecasting results compared with using airport temperature forecast for most forecast horizon. Moreover, we analyze the sensitivity of model parameters to gain insights on how crowdsourcing data from the neighboring personal weather stations impacts forecasting performance. Finally, we implement our model in other cities such as Syracuse and Chicago to test the model's performance in different landforms and climate types.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning

Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline, hand-drawn hydrocarbon structure recognition tool designed to remove these barriers. A neural image captioning approach consisting of a convolutional neural network (CNN) encoder and a long short-term memory (LSTM) decoder learned a mapping from photographs of hand-drawn hydrocarbon structures to machine-readable SMILES representations. We generated a large auxiliary training dataset, based on RDKit molecular images, by combining image augmentation, image degradation and background addition. Additionally, a small dataset of ~600 hand-drawn hydrocarbon chemical structures was crowd-sourced using a phone web application. These datasets were used to train the image-to-SMILES neural network with the goal of maximizing the hand-drawn hydrocarbon recognition accuracy. By forming a committee of the trained neural networks where each network casts one vote for the predicted molecule, we achieved a nearly 10 percentage point improvement of the molecule recognition accuracy and were able to assign a confidence value for the prediction based on the number of agreeing votes. The ensemble model achieved an accuracy of 76% on hand-drawn hydrocarbons, increasing to 86% if the top 3 predictions were considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Automated Knowledge Discovery From Simulators

A computational method, SimLearn, has been devised to facilitate efficient knowledge discovery from simulators. Simulators are complex computer programs used in science and engineering to model diverse phenomena such as fluid flow, gravitational interactions, coupled mechanical systems, and nuclear, chemical, and biological processes. SimLearn uses active-learning techniques to efficiently address the "landscape characterization problem." In particular, SimLearn tries to determine which regions in "input space" lead to a given output from the simulator, where "input space" refers to an abstraction of all the variables going into the simulator, e.g., initial conditions, parameters, and interaction equations. Landscape characterization can be viewed as an attempt to invert the forward mapping of the simulator and recover the inputs that produce a particular output. Given that a single simulation run can take days or weeks to complete even on a large computing cluster, SimLearn attempts to reduce costs by reducing the number of simulations needed to effect discoveries. Unlike conventional data-mining methods that are applied to static predefined datasets, SimLearn involves an iterative process in which a most informative dataset is constructed dynamically by using the simulator as an oracle. On each iteration, the algorithm models the knowledge it has gained through previous simulation trials and then chooses which simulation trials to run next. Running these trials through the simulator produces new data in the form of input-output pairs. The overall process is embodied in an algorithm that combines support vector machines (SVMs) with active learning. SVMs use learning from examples (the examples are the input-output pairs generated by running the simulator) and a principle called maximum margin to derive predictors that generalize well to new inputs. In SimLearn, the SVM plays the role of modeling the knowledge that has been gained through previous simulation trials. Active learning is used to determine which new input points would be most informative if their output were known. The selected input points are run through the simulator to generate new information that can be used to refine the SVM. The process is then repeated. SimLearn carefully balances exploration (semi-randomly searching around the input space) versus exploitation (using the current state of knowledge to conduct a tightly focused search). During each iteration, SimLearn uses not one, but an ensemble of SVMs. Each SVM in the ensemble is characterized by different hyper-parameters that control various aspects of the learned predictor - for example, whether the predictor is constrained to be very smooth (nearby points in input space lead to similar output predictions) or whether the predictor is allowed to be "bumpy." The various SVMs will have different preferences about which input points they would like to run through the simulator next. SimLearn includes a formal mechanism for balancing the ensemble SVM preferences so that a single choice can be made for the next set of trials.

Burl, Michael↗
NASA NTRS2024

Celebrating 10 Years of the Sub-Seasonal to Seasonal Prediction Project and Looking to the Future

The conference clearly demonstrated the increasing interest and growth of the scientific community working on the development and application of sub-seasonal to seasonal prediction since the start of the World Weather Research Programme (WWRP)/World Climate Research Programme (WCRP) sub-seasonal to seasonal (S2S) prediction project in 2013. The conference, which was held at the University of Reading (United Kingdom), was organized into three main themes as briefly summarized below, with eleven invited talks, 74 oral contributed talks, and 101 posters. The conference also included a two-hour breakout session, wherein eight groups discussed the current state and prospect for S2S prediction, and an early career researcher event. A summary of these discussions and recommendations is presented below. The conference web page (https://research.reading.ac.uk/s2s-summit2023/) is archived at the University of Reading. Introductory comments by representatives of the World Meteorological Organization (WMO) WWRP and WCRP emphasized the importance of the weather–climate linkage, targeted by S2S forecasts (from 2 weeks to a season ahead), addressing the challenges of creating “end-to-end” forecasts that encompass the entire climate-services chain from the prediction science and forecast, to the development and issuing of forecast products tailored to informing user-decisions. They also emphasized the efficacy of multi-model ensemble efforts and databases to foster collaborations internationally and between operational centres and academia. Although the WWRP/WCRP S2S project comes to an end in 2023, S2S prediction will remain an important focus for WWRP and WCRP. In WWRP, a new project called SAGE (Sub-seasonal to seasonal predictions for Agriculture and Environment) will start in 2024. Another important legacy of the S2S project will be the maintenance of the S2S database (Vitart et al. 2017) and the establishment of a WMO Lead Center for sub-seasonal prediction multi-model ensemble (LC-SSPMME) which will provide real-time multi-model S2S climate information. In two keynote presentations, Prof. Brian Hoskins (University of Reading) and Dr. Gilbert Brunet (Australian Bureau of Meteorology) discussed the potential of S2S predictability and the ongoing journey for understanding and improving these predictions. This conference was a sequel to the International Conference on Sub-seasonal to Seasonal Prediction (Robertson et al., 2014) which took place in College Park (Maryland, USA) in February 2014 to celebrate the start of the WWRP/WCRP S2S project, and to WCRP and WWRP conferences in Boulder, USA, in 2018 (Merryfield et al., 2020). A significant development compared to the previous S2S conferences was the large number of presentations on research to operation (R2O) and S2S applications and on the use of artificial intelligence and machine learning (AI/ML) methods for S2S prediction. Some of these methods provide empirical S2S forecasts which are competitive with state-of-the-art dynamical models. Other presentations demonstrated that AI/ML can provide alternative calibration of dynamical model outputs to traditional methods. Several talks and posters highlighted the increasing use of AI/ML, including deep learning, in S2S forecast post-processing and using AI to identify higher flow-dependent skill. Finally, some presentations demonstrated the value of AI/ML methods for a better understanding of S2S sources of predictability and attribution of extreme events.

S. J. Woolnough↗
DOE OSTI2020

Newton versus the machine: solving the chaotic three-body problem using deep neural networks

ABSTRACT Since its formulation by Sir Isaac Newton, the problem of solving the equations of motion for three bodies under their own gravitational force has remained practically unsolved. Currently, the solution for a given initialization can only be found by performing laborious iterative calculations that have unpredictable and potentially infinite computational cost, due to the system’s chaotic nature. We show that an ensemble of converged solutions for the planar chaotic three-body problem obtained using an arbitrarily precise numerical integrator can be used to train a deep artificial neural network (ANN) that, over a bounded time interval, provides accurate solutions at a fixed computational cost and up to 100 million times faster than the numerical integrator. In addition, we demonstrate the importance of training an ANN using converged solutions from an arbitrary precise integrator, relative to solutions computed by a conventional fixed precision integrator, which can introduce errors in the training data, due to numerical round-off and time discretization, that are learned by the ANN. Our results provide evidence that, for computationally challenging regions of phase space, a trained ANN can replace existing numerical solvers, enabling fast and scalable simulations of many-body systems to shed light on outstanding phenomena such as the formation of black hole binary systems or the origin of the core collapse in dense star clusters.

Breen, Philip G.↗
DOE OSTI2025

Graph reinforcement learning for exploring model spaces beyond the standard model

We present a methodology for performing scans of beyond the standard model (BSM) parameter spaces with reinforcement learning. We identify a novel procedure using graph neural networks that is capable of exploring spaces of models without the user specifying a fixed particle content, allowing broad classes of BSM models to be explored—in theory, the technique is applicable to nearly any model space with a prespecified gauge group. We provide a generic procedure by which a suitable graph grammar can be developed for any BSM model that features user-specified symmetry groups and a finite number of different possible particle species, the use of which is applicable to a variety of machine learning tasks over the actions of BSM theories beyond our particular reinforcement learning use case. As a proof of concept, we construct the graph grammar for theories with vectorlike leptons that may or may not be charged under a dark U ( 1 ) group, inspired by portal matter extensions of the sub-GeV vector portal/kinetic mixing simplified dark matter models. We then use this graph grammar to create a reinforcement learning environment tasked with creating models with these vectorlike leptons that are consistent with a list of a variety of precision observables. The reinforcement learning agent succeeds in developing models that can address the observed muon anomalous magnetic moment discrepancy while remaining consistent with flavor violation and electroweak precision observables, including both constructions that have previously been studied as well as new models that have not, to our knowledge, previously been identified. By inspecting the resulting ensembles of models that the agent produces and experimenting with different configurations for our reinforcement learning environment and graph grammar, we also infer various lessons about the development of these environments that can be transferable to reinforcement learning scans of more complicated model spaces and comment on future directions for the development of this technique into a more mature tool. Published by the American Physical Society 2025

Wojcik, George N.↗
DOE OSTI2023

Improving the accuracy of freight mode choice models: A case study using the 2017 CFS PUF data set and ensemble learning techniques

Here, the US Census Bureau has collected two rounds of experimental data from the Commodity Flow Survey, providing shipment-level characteristics of nationwide commodity movements, published in 2012 (i.e., Public Use Microdata) and in 2017 (i.e., Public Use File). With this information, data-driven methods have become increasingly valuable for understanding detailed patterns in freight logistics. In this study, we used the 2017 Commodity Flow Survey Public Use File data set to explore building a high-performance freight mode choice model, considering three main improvements: (1) constructing local models for each separate commodity/industry category; (2) extracting useful geographical features, particularly the derived distance of each freight mode between origin/destination zones; and (3) applying additional ensemble learning methods such as stacking or voting to combine results from local and unified models for improved performance. The proposed method achieved over 92% accuracy without incorporating external information, an over 19% increase compared to directly fitting Random Forests models over 10,000 samples. Furthermore, SHAP (Shapely Additive Explanations) values were computed to explain the outputs and major patterns obtained from the proposed model. The model framework could enhance the performance and interpretability of existing freight mode choice models.

42 ENGINEERING↗
DOE OSTI2026

Feature Engineering and Ensemble Methods for Imbalanced ICS Intrusion Detection: Pipeline Audit and Constrained Evaluation

Industries are becoming increasingly connected and are more vulnerable to cyberattacks due to the widened attack surface. Industrial Control Systems (ICS) are among the most critical sectors that malicious actors can target, as such attacks can cause significant operational disruption and physical damage. It is imperative to detect such attacks as early as possible. This paper evaluates constraint-conditioned optimistic performance estimates for traditional ML models in ICS intrusion detection (i.e., estimates obtained under contiguous, non-shuffled temporal evaluation without test-set alteration, but with pre-split feature engineering that may introduce temporal leakage, due to dataset constraints). Our findings are threefold. First, we quantify how iterative feature engineering affects tree-based ensemble performance and examine how pipeline decisions (split strategy, sampling scope, and cleaning policy) can inflate or reduce reported IDS results under constraint-bound evaluation. Second, we compare intrinsic class-imbalance handling across ensemble models. Third, under our current pipeline constraints (including pre-split feature engineering), CatBoost achieves the best performance on Water Storage Tank (accuracy: 0.9831, class-1 F1: 0.9682), while Light- GBM achieves the best performance on Gas Pipeline (accuracy: 0.9618, class-1 F1: 0.9086).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Active Learning Framework

Machine learning (ML) of interatomic potentials show great promise to accelerate scientific simulation, e.g., by emulating expensive computations at a high accuracy but much reduced computational cost. Training datasets are calculated from computationally expensive ab initio quantum mechanics methods, density functional theory (DFT). Trained on this data, an ML model can be very successful in predicting energy and forces for new atomic configurations. A critical factor is the quality and diversity of the training dataset. Thus, a highly automated approach to dataset construction based on active learning framework is designed suitable for material physics. The active learning scheme begins with fully randomized atomic configurations. Then, many Molecular Dynamics (MD) trajectories are simulated using current ML potentials, where each MD trajectory is initialized to a random disordered configuration. The temperature is varied in order to diversify the sampled configuration during these simulations. The variance of predictions for eight neural networks within an ensemble is analyzed to determine whether the model is operating as expected. This helps in determining whether collecting more data would be helpful to the model by checking the ensemble variance is greater than the threshold. In this case, the MD trajectory is terminated and the final atomic configuration is placed on a queue (SQL database) for DFT calculations and added to training dataset. Periodically, ML model is retrained to the updated training model. This Active Learning loop is iterated until the cost of MD simulations becomes prohibitively expensive. The MD simulations will hopefully be sufficiently robust to support nucleation after many active learning iterations. In this sense, active learning scheme must automatically discover the important low energy and nonequilibrium physics.

Nebgen, Benjamin↗
DOE OSTI2020

MFNets: Multifidelity data-driven networks for Bayesian learning and prediction

This paper presents a multifidelity uncertainty quantification framework called MFNets. We seek to address three existing challenges that arise when experimental and simulation data from different sources are used to enhance statistical estimation and prediction with quantified uncertainty. Specifically, we demonstrate that MFNets can (1) fuse heterogeneous data sources arising from simulations with different parameterizations, e.g simulation models with different uncertain parameters or data sets collected under different environmental conditions; (2) encode known relationships among data sources to reduce data requirements; and (3) improve the robustness of existing multi-fidelity approaches to corrupted data. MFNets construct a network of latent variables (LVs) to facilitate the fusion of data from an ensemble of sources of varying credibility and cost. These LVs are posited as explanatory variables that provide the source of correlation in the observed data. Furthermore, MFNets provide a way to encode prior physical knowledge to enable efficient estimation of statistics and/or construction of surrogates via conditional independence relations on the LVs. We highlight the utility of our framework with a number of theoretical results which assess the quality of the posterior mean as a frequentist estimator and compare it to standard sampling approaches that use single fidelity, multilevel, and control variate Monte Carlo estimators. We also use the proposed framework to derive the Monte Carlo-based control variate estimator entirely from the use of Bayes rule and linear-Gaussian models -- to our knowledge the first such derivation. Finally, we demonstrate the ability to work with different uncertain parameters across different models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Enhancing dimensionality prediction in hybrid metal halides via feature engineering and class-imbalance mitigation

We present a machine learning (ML) framework for predicting the structural dimensionality of hybrid metal halides (HMHs), including organic-inorganic perovskites, using a combination of chemically-informed feature engineering and advanced class-imbalance handling techniques. This study is motivated by the small and highly imbalanced nature of experimentally available HMH datasets, which limits the applicability and reliability of conventional ML approaches. The dataset, consisting of 494 HMH structures, is highly imbalanced across dimensionality classes (0D, 1D, 2D, 3D), posing significant challenges to predictive modeling. To mitigate this limitation, the dataset was augmented to 1336 samples using the synthetic minority oversampling technique, enabling improved learning of underrepresented dimensionality classes while preserving chemically meaningful feature relationships. We developed interaction-based descriptors designed to capture coupled steric and polarity effects relevant to dimensionality prediction, which are not readily captured by standard single-parameter or composition-only descriptors. These descriptors are integrated into a multi-stage workflow combining feature selection, ensemble stacking, and performance optimization. Our approach significantly improves F1-scores for underrepresented classes, achieving robust cross-validation performance across all dimensionalities. This work demonstrates a generalizable strategy for extracting reliable and interpretable structure–dimensionality relationships from limited experimental data, enabling pre-synthesis screening of organic cations and providing a practical blueprint for small-data ML in hybrid materials systems.

36 MATERIALS SCIENCE↗