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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.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The development of thermodynamically consistent and physics-informed equation-of-state model through machine learning

Ab initio molecular dynamics (AIMD) simulations have become an important tool used in the construction of equations of state (EOS) tables for warm dense matter. Due to computational costs, only a limited number of system state conditions can be simulated, and the remaining EOS surface must be interpolated for use in radiation-hydrodynamic simulations of experiments. In this work, we develop a thermodynamically consistent EOS model that utilizes a physics-informed machine learning approach to implicitly learn the underlying Helmholtz free-energy from AIMD generated energies and pressures. The model, referred to as PIML-EOS, was trained and tested on warm dense polystyrene producing a fit within a 1% relative error for both energy and pressure and is shown to satisfy both the Maxwell and Gibbs–Duhem relations. In addition, we provide a path toward obtaining thermodynamic quantities, such as the total entropy and chemical potential (containing both ionic and electronic contributions), which are not available from current AIMD simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Micro-structural features and material properties impact on adhesive metal joints via computational modeling and machine learning

The quality of structural bonding in practical applications depends on various factors arising from materials, pre-processing conditions, and manufacturing. Understanding how these factors influence bonding performance and determining their relative importance are of significant interest. Thus, this study evaluates the effects of microstructural features and material properties on the structural strength of adhesively-bonded metal joints at the submillimeter scale, utilizing a combination of Finite Element Modeling (FEM) and Machine Learning (ML) with Gradient Boosting Regression (GBR). The microstructural features include adhesive thickness, internal voids within the adhesive, adherend-adhesive interfacial voids, void size and volume fraction, and surface roughness. The material properties include the constitutive behavior of the adhesive, as well as the adherend-adhesive interfacial strength and fracture energy. The changes in structural strength and morphologies of the bonded metal structures with respect to different microstructural features and material properties were clarified by FEM. By further leveraging ML-GBR, the sequence of importance of these factors affecting bonding performance across various scenarios was summarized. This work provides valuable insights into the development of improved structural bonding for adhesive joints in industries such as automotive , aerospace, and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Final Report (October 2024): University of Tennessee, Knoxville (UTK) contribution to: FusMatML: Machine Learning Atomistic Modeling for Fusion Materials Collaborative Project led by Dr. Aidan Thompson, Sandia National Laboratory

The rapid growth of the field of Machine Learning Inter-Atomic Potentials (MLIAP) has lead to a profusion of methods, all of which have some similarity to each other, but each also restricted to particular design choices, often arrived at in a rather ad hoc fashion. Beyond anecdotal evidence, and some benchmarking studies on specific problems, little progress has been made in developing design principles for MLIAPs. The goal of this project is to use machine learning, data science, and uncertainty quantification methods to optimize the design choices for MLIAP.

Density functional theory, Helium and Hydrogen↗
NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗
DOE OSTI2026

Coupled machine learning–ecosystem ensemble models substantially improve predictions of nitrous oxide (N 2 O) fluxes from US croplands

Nitrous oxide (N 2 O) is a potent and persistent greenhouse gas, with rising atmospheric concentrations driven in part by inefficient use of synthetic nitrogen (N) fertilizers in agriculture. Predicting soil N 2 O emissions is challenging due to high spatial and temporal variability arising from complex soil biogeochemical processes. Process-based ecosystem models and standalone machine learning (ML) approaches without extensive site-specific calibration often miss high-emission episodes. Here, we show how an Ensemble Modeling System (EMS) based on outputs from an ensemble of ecosystem models coupled to an ensemble of ML models can improve predictions and understanding of N 2 O fluxes from US cropland. Trained and validated on ~12,000 N 2 O chamber measurements at 17 US Midwest sites (six crops, 35 management practices), the EMS accurately predicted daily fluxes of N 2 O at both training (R 2 = 0.84, RMSE = 16.4 g N ha −1 d −1 ) and held-out testing sites (R 2 = 0.84, RMSE = 6.2 g N ha −1 d −1 ). Analyses identified six dominant N 2 O drivers: soil organic carbon (SOC), NH 4 + , NO 3 - , water-filled pore space, temperature, and aboveground biomass production. Wet, warm soils produced large N 2 O peaks only with sufficient SOC and mineral N; in low-SOC soils, fluxes remained low. Incorporating these drivers into process-based models might significantly improve their predictive capacity. The EMS demonstrates a strong potential to predict N 2 O fluxes at unseen sites, enabling more reliable regional inventories, improved gap-filling where measurements are sparse, and enhanced understanding of mechanisms to advance targeted mitigation strategies in food, feed, and bioenergy crops.

AI↗
DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗
DOE OSTI2024

On the Prediction of Aerosol-Cloud Interactions Within a Data-Driven Framework

Aerosol-cloud interactions (ACI) pose the largest uncertainty for climate projection. Among many challenges of understanding ACI, the question of whether ACI can be deterministically predicted has not been explicitly answered. Here we attempt to answer this question by predicting cloud droplet number concentration N c from aerosol number concentration N a and ambient conditions using a data-driven framework. We use aerosol properties, vertical velocity fluctuations, and meteorological states from the ACTIVATE field observations (2020–2022) as predictors to estimate N c . We show that the campaign-wide N c can be successfully predicted using machine learning models despite the strongly nonlinear and multi-scale nature of ACI. However, the observation-trained machine learning model fails to predict N c in individual cases while it successfully predicts N c of randomly selected data points that cover a broad spatiotemporal scale. This suggests that, within a data-driven framework, the N c prediction is uncertain at fine spatiotemporal scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Discovery of hydrogen storage molecules using large language models and machine learning

Accelerating the discovery of new molecules with targeted properties is a central challenge in molecular design. In this contribution, we present an AI-driven molecular discovery framework that integrates Large Language Models (LLMs) for generative molecular design with Machine Learning (ML)-based screening to identify novel Liquid Organic Hydrogen Carrier (LOHC) candidates. Using the developed framework, LOHC molecules were systematically generated, evaluated, and refined iteratively, combining LLM-guided molecular generation and ML-predicted hydrogenation enthalpies (Δ H ), under physicochemical property constraints such as optimal melting points (MP), desired hydrogen storage capacity (wt% H 2 ), and synthetic accessibility (SA) scores. This approach enabled the discovery of 42 new LOHC candidates in two distinct campaigns, one seeded with experimentally known and another with previously computationally identified LOHCs, respectively. Although we began with different numbers of starting molecules (31 vs . 7 seed molecules), both runs yielded a comparable number of viable candidates, suggesting an influence of chemically intuitive seed molecule selection for success. Selected LOHC molecules, such as 3-methyl pyridine, 1-ethylnapthalene, 1,1-diphenylethane, and benzofuran, were experimentally tested and compared with benchmark LOHCs (toluene and 9-ethylcarbazole) for hydrogenation using a series of commercial supported metal catalysts. The order of conversion into fully hydrogenated products at 200 °C was 3-methyl pyridine (100%) > 9-ethyl carbazole (86.4%) > 2,3-benzofuran (74%) > 1,1-diphenylethane (66.9%) > 1-ethylnapthalene (66.7%) > toluene (57%), further validating the AI-guided molecular design. This study demonstrates promise of LLM-driven molecular design in conjunction with ML-based screening for accelerated discovery and design of molecules.

Harb, Hassan [Argonne National Laboratory (ANL), A↗
NASA NTRS2020

Evaluation of global terrestrial evapotranspiration using state-of-the-art approaches in remote sensing, machine learning and land surface modeling

Evapotranspiration (ET) is critical in linking global water, carbon and energy cycles. However, direct measurement of global terrestrial ET is not feasible. Here, we first reviewed the basic theory and state-of-the-art approaches for estimating global terrestrial ET, including remote-sensing-based physical models, machine-learning algorithms and land surface models (LSMs). We then utilized 4 remote-sensing-based physical models, 2 machine-learning algorithms and 14 LSMs to analyze the spatial and temporal variations in global terrestrial ET. The results showed that the ensemble means of annual global terrestrial ET estimated by these three categories of approaches agreed well, with values ranging from 589.6 mm/yr (6.56×10^4 cu.km/yr) to 617.1 mm/yr (6.87×10^4 cu.km/yr). For the period from 1982 to 2011, both the ensembles of remote-sensing-based physical models and machine-learning algorithms suggested increasing trends in global terrestrial ET (0.62 mm/sq.yr with a significance level of p<0.05 and 0.38 mm yr−2 with a significance level of p<0.05, respectively). In contrast, the ensemble mean of the LSMs showed no statistically significant change (0.23 mm/sq.yr, p>0.05), although many of the individual LSMs reproduced an increasing trend. Nevertheless, all 20 models used in this study showed that anthropogenic Earth greening had a positive role in increasing terrestrial ET. The concurrent small interannual variability, i.e., relative stability, found in all estimates of global terrestrial ET, suggests that a potential planetary boundary exists in regulating global terrestrial ET, with the value of this boundary being around 600 mm/yr. Uncertainties among approaches were identified in specific regions, particularly in the Amazon Basin and arid/semiarid regions. Improvements in parameterizing water stress and canopy dynamics, the utilization of new available satellite retrievals and deep-learning methods, and model–data fusion will advance our predictive understanding of global terrestrial ET.

surface modeling↗
DOE OSTI2024

Predicting U.S. federal fleet electric vehicle charging patterns using internal combustion engine vehicle fueling transaction statistics

Utilizing fueling transactions from internal combustion engine vehicles (ICEVs), the authors estimated how frequently midday public charging would be required for U.S. federal fleet battery electric vehicles (BEVs). Fueling transaction summary statistics are more widely available than trip-level telematics data, making this methodology more accessible and transferable to other researchers and fleet managers considering BEV replacements. For example, readers can easily apply a linear model using only the count of back-to-back fueling events at gas stations over 57 straight-line miles apart to predict days exceeding range. This linear regression predicted binned days exceeding 250 miles at 80% accuracy on a hold-out test set from the same fleet as the training data and 66 % accuracy on a new fleet displaying different driving behaviors. The authors additionally provide linear equations for days exceeding 200 and 300 miles as alternative range estimates to account for differences in BEV range and temperature impacts. Beyond the single-feature linear models which readers can apply, the authors tuned and trained other machine learning models on a variety of fueling transaction statistics including consecutive transaction distances, transaction distance from garage, estimated miles traveled from fuel economy and fuel quantity, and transaction periodicity. Utilizing a subset of 1678 light-duty federal fleet vehicles which contained daily vehicle miles traveled (VMT) in addition to fueling statistics, the authors determined which fueling transaction statistics were most relevant in predicting driving days exceeding 250 miles (an approximation of BEV rated driving range). In support of the U.S. federal fleet transition to zero-emission vehicles (ZEVs), the authors used these statistics and machine learning models to predict the frequency of BEV midday charging. After training models on the subset with VMT, the authors predicted days exceeding rated range for 112,902 light-duty vehicles operating in similar circumstances in the federal fleet using a Support Vector Regressor (SVR). In conclusion, they then used the projections as part of the ZEV Planning and Charging (ZPAC) tool to identify optimal candidates for BEVs for the federal fleet. An anonymized version of ZPAC is included in the supplementary materials.

25 ENERGY STORAGE↗
NASA NTRSDate not supplied

Nearest-Neighbor Machine Learning Feature Selection for Interpretation of Microbial Molecular Signatures from Isotope Ratio Mass Spectrometry Data

Mass spectrometry (MS) promises to be a powerful tool for potential biosignature detection during astrobiological missions on ocean worlds in our solar system. Accurate and generalizable machine learning methods could enhance science return on investment by predicting seawater chemistry and classifying isotopic biosignatures, either as a signature consistent with microbial life (biotic) or as a novelty (unclassified/unique). However, machine learning models are likely to be complex and involve interactions between MS features, making biosignatures difficult to interpret. Feature selection methods provide biological and chemical context that help interpret the mechanisms of machine learning models, but these methods also need the ability to detect complex interactions. Previously, we developed a machine learning feature selection algorithm called nearest-neighbor projected distance regression (NPDR) that has the ability to identify important model features that involve complex interactions and automatically reduce correlation and the dimensionality in a high-dimensional variable space. The standard distance metrics used in NPDR – Manhattan and Euclidean – assume the multivariate data are isotropic, which is often violated in real data due to differences in the covariance between variables. Thus, we extend NPDR to include a random forest distance, and other anisotropic distance metrics, for computing nearest neighbors. We also augment the isotope-ratio MS data with time-series features from the raw MS signal to improve biotic classification. We test NPDR on our novel experimental ocean world seawater analog MS data. We measure isotope fractionations of volatile CO 2 that could be measured in exospheres or plumes. Samples include baseline abiotic conditions using a range of possible seawater chemistry consistent with Europa and Enceladus, and biotic samples that include microbes in these seawaters. We use penalized NPDR with random forest proximity to identify interpretable microbial molecular signatures. We compare features with random forest importance, and we train a classifier that discriminates between biotic and abiotic samples with high accuracy. These ML-trained ocean-world analog MS data could be used to assist in identifying biosignatures during future missions.

geochemistry↗
NASA NTRSDate not supplied

Lunar Browser Utilization of Machine Learning for Trajectory Solution Production

This paper describes the application of machine learning tools to produce Earth-Moon spacecraft trajectories with applications to NASA’s Commercial Lunar Payload Services (CLPS) and Artemis Human Landing System (HLS) programs. Existing trajectory solutions are used to train and test machine learning models to predict essential details of a trajectory sequence from Earth-launch to Low-Lunar Orbit, populating a database of solutions with future launch dates. The machine learning model will implement hyperparameter optimization for further re-training to improve model performance. Accurate predictive models decrease the time required to produce solutions and are readily implemented in the Lunar Browser tool.

Trajectory Design↗
NASA NTRSDate not supplied

A Knowledge Graph Framework for Organizing Heterogeneous Datasets for Utilization in Classical and Quantum Computing: Current Challenges and Future Directions

"The escalating impact of climate change induced extreme weather events in urban, suburban, and rural environments demands a rethink of how we have been using the single event-based or use-case-based knowledge graph models. The lack of representation in interaction within environmental variables found in literature led to the development of a novel framework that reflects the true nature of the interconnectedness in our environment. We propose an Environmental Interaction Knowledge Graph (EIKG) framework. This general EIKG framework works as the basis for interconnected environmental events by knitting interrelated events such as hurricanes leading to storm surges, which lead to flood events that could cause mudslides, landslides, etc., The cascading nature of one event leading to another related event in the environment requires an adequate understanding of each event using contextual information before conducting any data-driven analytics. This vision paper showcases how the EIKG:floods, EIKG:wildfire EIKG:landslides, etc, can be derived from a base case framework of EIKG as those individual events are interconnected with some common denominator variables. As an example, the precipitation variable is used in the flood case study as well as in the wildfire case study, as excessive precipitation levels lead to floods, and lack of precipitation leads to droughts and wildfires. We identify the precipitation variable as a “common-denominator-variable” in extreme weather events that play a key role in modeling the environment leading to different extreme weather events based on the variability of that variable (varying values where low precipitation leads to drought, and high values lead to floods). We use the insights gained from EIKG to conduct classical and Quantum Machine Learning (QML) based data analysis on the research questions developed. Our preliminary study shows how the Variational Quantum Classifier (VQC) and Quantum Support Vector Classifier (QSVC) are used along with the classical machine learning models to compare the model accuracies. Our study elaborates on how a quantitative analysis uses state-of-the-art machine learning techniques that include implementing both classical and quantum machine learning models and developing the knowledge graph. The EIKG is used to organize heterogeneous datasets and integrate the relations to case-specific extreme weather events such as floods. The study uses datasets such as county-to-country residential mobility data, socioeconomic datasets from the US Census Bureau, climate and weather-related Earth Observational data from NASA, and critical infrastructure data from the Homeland Infrastructure datasets."

Knowledge Graphs, Quantum Computing, Heterogenous ↗
DOE OSTI2025

Coupling flux balance analysis with reactive transport modeling through machine learning for rapid and stable simulation of microbial metabolic switching

Integrating genome-scale metabolic networks with reactive transport models (RTMs) provides a detailed description of the dynamic changes in microbial growth and metabolism. Despite promising demonstrations in the past, computational inefficiency has been pointed out as a critical issue to overcome because it requires repeated application of linear programming (LP) to obtain flux balance analysis (FBA) solutions in every time step and spatial grid. To address this challenge, we propose a new simulation method where we train and validate artificial neural networks (ANNs) using randomly sampled FBA solutions and incorporate the resulting surrogate FBA model (represented as algebraic equations) into RTMs as source/sink terms. We demonstrate the efficiency of our method via a case study of Shewanella oneidensis MR-1. During aerobic growth on lactate, S. oneidensis produces metabolic byproducts (such as pyruvate and acetate), which are subsequently consumed as alternative carbon sources when the preferred nutrients are depleted. To effectively simulate these complex dynamics, we used a cybernetic approach that models metabolic switches as the outcome of dynamic competition among multiple growth options. In both zero-dimensional batch and one-dimensional column configurations, the ANN-based surrogate models achieved substantial reduction of computational time by several orders of magnitude compared to the original LP-based FBA models. Moreover, the ANN models produced robust solutions without any special measures to prevent numerical instability. These developments significantly promote our ability to utilize genome-scale networks in complex, multi-physics, and multi-dimensional ecosystem modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Data Assimilation with Machine Learning Surrogate Models: A Case Study with FourCastNet

Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate the Fourier Forecasting Neural Network (FourCastNet), a weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 global reanalysis data from the European Centre for Medium-Range Weather Forecasts (ECMWF). Here, our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.

Data assimilation↗
NASA NTRSDate not supplied

Combining Earth System Modeling and Machine Learning to Investigate Volcanic Sulfate Deposition in Polar Ice Cores

Volcanic eruptions emit large amounts of sulfur dioxide (SO2), water, and other chemicals into the atmosphere, both in the troposphere and the stratosphere. Most of the SO2 is converted to sulfate aerosol, which is eventually deposited following long-range transport. The deposits from large eruptions are potentially detectable in ice cores, but there are many cases in which sulfate layers have not been linked to their source volcanoes. As volcanoes can act as significant shocks to the global climate system, we are interested in locating these eruptions in order to increase understanding of the volcanic record. To narrow down the search, we performed 140 simulations of volcanic eruptions using the GISS ModelE Earth system model. We varied the latitude, longitude, Julian day, plume top, plume bottom, and injected SO2 and H2O amounts using a Latin hypercube sampling approach, and analyzed correlations between these parameters and sulfate depositions at ice core sites in Antarctica and Greenland. Using machine learning and parameter estimation, we generated probability distributions and maximum likelihood estimates for the parameters given sulfate deposition data, which can predict latitude with some skill. We find that the volcano latitude and SO2 content are best correlated with sulfate depositions at each pole, while longitude, Julian day, and H2O have small or insignificant effects. Plume altitude and thickness are important because they determine how much of the SO2 is injected into the stratosphere, which has implications for sulfur transport and lifetimes.

Earth system models↗
NASA NTRSDate not supplied

A Machine Learning Approach to Predict Martensitic Transition Temperatures for Shape Memory Alloys

Shape memory alloys (SMAs) are a unique class of materials with several remarkable properties including shape recovery, superelasticity, etc. Especially important for many NASA applications is the ability to tune the martensitic phase transition temperature by varying the alloy composition. Nickel-titanium (NiTi) based alloys are the most widely studied of this class, with compositions involving ternary, quaternary, or higher additions being considered. Over the past several years, a significant database of SMA properties has been assembled by NASA researchers. Such a database is ideal for data science-based approaches including machine learning. We present results from a developed machine learning model capable of accurately predicting the transition temperature of SMAs across a wide range of compositions. Our model has the added benefit of interpretability and even provides confidence intervals for our predictions. This model will make rapid screening and design of new SMA materials possible. Predictions from the machine learning model can be validated by empirical and/or atomistic scale modeling.

Shreyas Honrao↗
DOE OSTI2025

Improving vertical detail in simulated temperature and humidity data using machine learning

Atmospheric models used for weather forecasting and climate predictions discretise the atmosphere onto a vertical grid. There are however atmospheric phenomena that occur on scales smaller than the thickness of those model layers. The formation of low-level clouds due to temperature inversions is an example. This leads to atmospheric models underestimating, or even missing, these clouds and their radiative effects. Using radiosonde observations as training data, a machine learning model is used to improve the vertical detail of modelled profiles of temperature and specific humidity. In addition, a physics-informed machine learning model is developed and compared to the traditional approach; showing improvements in the cloud fraction profiles calculated from its predictions. The vertically enhanced profiles also improve the representation of layers of convective inhibition and anomalous refractivity gradients. This work facilitates targeted improvements to the representation of certain atmospheric processes without the burden of increased memory and computational cost from increasing vertical resolution throughout the whole model.

54 ENVIRONMENTAL SCIENCES↗