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DOE OSTI2020

Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

Abstract We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks that range in size from 312 to 132k samples and contain data from 10 density functional theory-derived and experimental sources. Tasks include predicting optical, thermal, electronic, thermodynamic, tensile, and elastic properties given a material’s composition and/or crystal structure. The reference algorithm, Automatminer, is a highly-extensible, fully automated ML pipeline for predicting materials properties from materials primitives (such as composition and crystal structure) without user intervention or hyperparameter tuning. We test Automatminer on the Matbench test suite and compare its predictive power with state-of-the-art crystal graph neural networks and a traditional descriptor-based Random Forest model. We find Automatminer achieves the best performance on 8 of 13 tasks in the benchmark. We also show our test suite is capable of exposing predictive advantages of each algorithm—namely, that crystal graph methods appear to outperform traditional machine learning methods given ~10 4 or greater data points. We encourage evaluating materials ML algorithms on the Matbench benchmark and comparing them against the latest version of Automatminer.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Adaptive Graph Learning with Transformer for Multi-Reservoir Inflow Prediction

Reservoir inflow prediction is crucial for water resource management, yet existing approaches mainly focus on single-reservoir models that ignore spatial dependencies among interconnected reservoirs. We introduce AdaTrip as an adaptive, time-varying graph learning framework for multi-reservoir inflow forecasting. AdaTrip constructs dynamic graphs where reservoirs are nodes with directed edges reflecting hydrological connections, employing attention mechanisms to automatically identify crucial spatial and temporal dependencies. Evaluation on thirty reservoirs in the Upper Colorado River Basin demonstrates superiority over existing baselines, with improved performance for reservoirs with limited records through parameter sharing. Additionally, AdaTrip provides interpretable attention maps at edge and time-step levels, offering insights into hydrological controls to support operational decision-making. Our code is available at https://github.com/humphreyhuu/AdaTrip.

Hu, Pengfei [ORNL] (ORCID:0009000367130950)↗

DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗

DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Kim, Seongmin [Department of Chemical and Biologic↗

DOE OSTI2025

Anomaly Detection in Electronic Health Records Across Hospital Networks: Integrating Machine Learning With Graph Algorithms

In a large hospital system, a network of hospitals relies on electronic health records (EHRs) to make informed decisions regarding their patients in various clinical domains. Consequently, the dependability of the health information technology (HIT) systems responsible for collecting EHR data is of utmost importance for patient safety. Recently, novel methods and tools aimed at identifying anomalies in EHR data to bolster the reliability of HIT systems have been introduced. However, these existing methods and tools primarily concentrate on individual hospitals, which limits our understanding of system-wide anomalous events and their potential impact on patient safety across multiple hospitals. In this article, we introduce a new approach to detecting anomalies in EHR data within a network of hospitals. This is achieved by combining advanced machine learning techniques with graph algorithms to create a tool capable of swiftly identifying and responding to deviations. Our proposed approach employs a combination of five machine learning models, harnessing the unique strengths of each model to provide a more robust detection system. The detected anomalies are then represented as graphs, allowing us to recognize patterns across the hospital network. This aids in identifying anomalies that span multiple medical facilities, potentially indicating broader system-level risks. Extensive real-world testing of our approach demonstrated its ability to offer actionable insights compared to existing methods. Additionally, its scalable design ensures seamless integration into existing HIT infrastructures.

Niu, Haoran [Oak Ridge National Laboratory (ORNL),↗

DOE OSTI2022

Graph neural networks for efficient learning of mechanical properties of polycrystals

Herein we present graph neural networks (GNNs) as an efficient and accurate machine learning approach to predict mechanical properties of polycrystalline materials. Here, a GNN was developed based on graph representation of polycrystals incorporating only fundamental features of grains including their crystallographic orientation, size, and grain neighbor connectivity information. We tested our method on modeling stiffness and yield strength of α -Ti microstructures, varying in their crystallographic texture. We find the GNN predicts both properties with high accuracy with mean relative errors of ~1% for unseen microstructures from a given set of textures and < 2% for microstructures of unseen texture, even when presented with limited training data. This accuracy is comparable to methods that require high-resolution three-dimensional (3D) microstructure data, such as 3D convolutional neural networks (3D-CNNs) and models that depend on the computation of spatial statistics. The present results show that graph-based deep learning is a promising framework for property prediction, especially considering the high cost associated with obtaining high-resolution 3D microstructure data and the general scarcity of experimental materials datasets.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Optimizing green infrastructure placement under precipitation uncertainty

Increased urbanization, infrastructure degradation, and climate change threaten to overwhelm stormwater systems across the nation, rendering them ineffective. Green Infrastructure (GI) practices are low cost, low regret strategies that can contribute to urban runoff management. However, questions remain as to how to best distribute GI practices through urban watersheds given precipitation uncertainty and the variable hydrological responses to them. We develop stochastic programming models to determine the optimal placement of GI practices across a set of candidate locations in a watershed to minimize the total expected runoff under medium-term precipitation uncertainties. Specifically, we first develop a two-stage stochastic programming model. Next, we reformulate this model using perturbed parameters to reduce the requisite computational time and extend it to multi-stage. In addition, we introduce constraints that allow for incorporating sub-catchment-level runoff reduction considerations. Furthermore, we account for hydrological connectivity in the watershed using an underlying acyclic connectivity graph of sub-catchments and incorporate various practical considerations into the models. In addition, we develop a systemic approach to downscale the existing daily precipitation projections into hourly units and efficiently estimate the corresponding hydrological responses. These advancements are brought together in a case study for an urban watershed in a mid-sized city in the U.S., where we perform sensitivity analyses, evaluate the importance of the considered constraints, and provide insights.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Exploring the Value of Nodes with Multicommunity Membership for Classification with Graph Convolutional Neural Networks

Sampling is an important step in the machine learning process because it prioritizes samples that help the model best summarize the important concepts required for the task at hand. The process of determining the best sampling method has been rarely studied in the context of graph neural networks. In this paper, we evaluate multiple sampling methods (i.e., ascending and descending) that sample based off different definitions of centrality (i.e., Voterank, Pagerank, degree) to observe its relation with network topology. We find that no sampling method is superior across all network topologies. Additionally, we find situations where ascending sampling provides better classification scores, showing the strength of weak ties. Two strategies are then created to predict the best sampling method, one that observes the homogeneous connectivity of the nodes, and one that observes the network topology. In both methods, we are able to evaluate the best sampling direction consistently.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study technologically relevant phenomena. Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li x MnO 2 , the finite temperature phase diagram for Li x FePO 4 and Li diffusion in garnet conductors. We highlight the significance of charge information for capturing appropriate chemistry and provide insights into ionic systems with additional electronic degrees of freedom that cannot be observed by previous MLIPs.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Track Seeding and Labelling with Embedded-space Graph Neural Networks

To address the unprecedented scale of HL-LHC data, the Exa.TrkX project is investigating a variety of machine learning approaches to particle track reconstruction. The most promising of these solutions, graph neural networks (GNN), process the event as a graph that connects track measurements (detector hits corresponding to nodes) with candidate line segments between the hits (corresponding to edges). Detector information can be associated with nodes and edges, enabling a GNN to propagate the embedded parameters around the graph and predict node-, edge- and graph-level observables. Previously, message-passing GNNs have shown success in predicting doublet likelihood, and we here report updates on the state-of-the-art architectures for this task. In addition, the Exa.TrkX project has investigated innovations in both graph construction, and embedded representations, in an effort to achieve fully learned end-to-end track finding. Hence, we present a suite of extensions to the original model, with encouraging results for hitgraph classification. In addition, we explore increased performance by constructing graphs from learned representations which contain non-linear metric structure, allowing for efficient clustering and neighborhood queries of data points. We demonstrate how this framework fits in with both traditional clustering pipelines, and GNN approaches. The embedded graphs feed into high-accuracy doublet and triplet classifiers, or can be used as an end-to-end track classifier by clustering in an embedded space. A set of post-processing methods improve performance with knowledge of the detector physics. Finally, we present numerical results on the TrackML particle tracking challenge dataset, where our framework shows favorable results in both seeding and track finding.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Learning Molecular Mixture Property Using Chemistry-Aware Graph Neural Network

Recent advances in machine learning (ML) are expediting materials discovery and design. One significant challenge facing ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their flexible configurations. This complexity is particularly evident in molecular mixtures, a frequently explored space for materials, such as battery electrolytes. Owing to the complex structures of molecules and the sequence-independent nature of mixtures, conventional ML methods have difficulties in modeling such systems. Here, we present MolSets, a specialized ML model for molecular mixtures, to overcome the difficulties. Representing individual molecules as graphs and their mixture as a set, MolSets leverages a graph neural network and the deep sets architecture to extract information at the molecular level and aggregate it at the mixture level, thus addressing local complexity while retaining global flexibility. We demonstrate the efficacy of MolSets in predicting the conductivity of lithium battery electrolytes and highlight its benefits in the virtual screening of the combinatorial chemical space. Published by the American Physical Society 2024

Zhang, Hengrui (ORCID:0000000231831654)↗

DOE OSTI2025

Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions

Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, exhaustive in-distribution drug-target interaction testing across all pairs of human G protein-coupled receptors and known drugs is rare due to significant economic and technical challenges. This often leaves off-target effects unexplored, which poses a considerable risk to drug safety. In contrast to the traditional focus on out-of-distribution exploration (drug discovery), we introduce a neighborhood-to-prediction model termed Chemical Space Neural Networks that leverages network homophily and training-free graph neural networks with labels as features. We show that Chemical Space Neural Networks’ ability to make accurate predictions strongly correlates with network homophily. Thus, labels as features strongly increase a machine learning model’s capacity to enhance in-distribution prediction accuracy, which we show by integrating labeled data during inference. We validate these advancements in a high-throughput yeast biosensing system (3773 drug-target interactions, 539 compounds, 7 human G protein-coupled receptors) to discover novel drug-target interactions for FDA-approved drugs and to expand the general understanding of how to build reliable predictors to guide experimental verification.

Hansson, Frederik G↗

DOE OSTI2026

BrickQA: Bridging the Semantic Gap in Building Operations with Dynamic Graph Exploration

While standardized ontologies like the Brick schema address data heterogeneity in Building Automation Systems (BAS), accessing this semantic data remains a challenge as domain experts often lack the expertise to formulate complex SPARQL queries. To bridge this gap, we present BrickQA, a Large Language Model (LLM)-based framework that translates natural language into executable SPARQL queries through structured query decomposition, dynamic schema exploration, and inline validation. BrickQA utilizes an iterative reasoning agent to actively navigate graph topology through dynamic exploration actions without requiring exhaustive context injection or model fine-tuning. This approach effectively mitigates hallucinations, particularly in large-scale building knowledge graphs. Empirical evaluation on BuildingQA, a standardized benchmark, demonstrates that BrickQA significantly outperforms ReAct baselines, delivering a 0.291–0.355 absolute F1 improvement while achieving 3 × –12.7 × higher token cost-efficiency. Beyond these metrics, the framework maintains structural fidelity across heterogeneous buildings and remains resilient to ambiguous queries without requiring site-specific fine-tuning. Furthermore, a case study on operational analytics validates the framework’s capability to handle temporal and aggregation constraints, effectively transforming abstract semantic models into actionable facility management insights.1

Ko, Yun-Dam↗

DOE OSTI2021

Deep Analysis Net with Causal Embedding for Coal-fired Power Plant Fault Detection and Diagnosis (DANCE4CFDD)

Fault detection and diagnosis is critical to power plant operation to ensure attaining high reliability while reducing operation cost. As more renewable power is introduced to the power grid, traditional fossil power plants take on the extra burden of excessive load cycling to compensate the generation variability from renewable power. Such load cycling will pose more reliability challenges to power plant operation. There are a number of challenges faced by today’s asset health management system in coal- fired (or gas) power plants: 1) high-dimensional nonlinear interaction among multiple time series measurements; 2) high measurement variance induced by operational conditions/modes; 3) variation among asset types and plant configurations; and 4) a small number of faulty events to learn from. To cope with these challenges, today’s fielded asset health management systems rely heavily on manual efforts from domain experts and hand-crafted features or rules based on domain knowledge. Despite its role in plant reliability, such a practice is costly and hinders its scalability and sustainability, particularly when a plant undergoes modifications. The objective of this project is to develop a novel end-to-end AI learning system that is trainable (i.e., the AI representation of a complex system behavior can be directly learned from properly labeled data) for accurate fault detection and root cause analysis. The ability to create a fault detection model directly from time series could alleviate the efforts associated with today’s asset management solution development. In the course of this project, we have achieved the following: Created an AI model development environment incorporating state-of-the-art neural network architectures for rapid model development and evaluation; Developed novel learning strategies for training of fault detection model; Developed special-purpose neural network architecture embedded with variable association graph aiming for better interpretability; Developed a learning strategy to leverage a small number of faulty events for enhanced fault detection capability; Conducted detailed experimental study based on public benchmark datasets and demonstrated the effectiveness of the proposed solution; and Validated the developed system with data from both a coal-fired plant boiler dynamic simulation model and real-world coal-fired power plant covering multiple asset and fault types. Overall, the project attained a technology readiness level of TRL 5 from TRL 2 at the beginning of the project.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗

DOE OSTI2022

graphenv: a Python library for reinforcement learning on graph search spaces

Many important and challenging problems in combinatorial optimization (CO) can be expressed as graph search problems, in which graph vertices represent full or partial solutions and edges represent decisions that connect them. Graph structure not only introduces strong relational inductive biases for learning (Battaglia et al., 2018) - in this context, by providing a way to explicitly model the value of transitioning (along edges) between one search state (vertex) and the next - but lends itself to problems both with and without clearly defined algebraic structure. For example, classic CO problems on graphs such as the Traveling Salesman Problem (TSP) can be expressed as either pure graph search or integer programs. Other problems, however, such as molecular optimization, do no have concise algebraic formulations and yet are readily implemented as a graph search (V. et al., 2022; Zhou et al., 2019). Such "model-free" problems constitute a large fraction of modern reinforcement learning (RL) research owing to the fact that it is often much easier to write a forward simulation that expresses all of the state transitions and rewards, than to write down the precise mathematical expression of the full optimization problem. In the case of molecular optimization, for example, one can use domain knowledge alongside existing software libraries to model the effect of adding a single bond or atom to an existing but incomplete molecule, and let the RL algorithm build a model of how good a given decision is by "experiencing" the simulated environment many times through. In contrast, a model-based mathematical formulation that fully expresses all the chemical and physical constraints is intractable. In recent years, RL has emerged as an effective paradigm for optimizing searches over graphs and led to state-of-the-art heuristics for games like Go and chess, as well as for classical CO problems such as the TSP. This combination of graph search and RL, while powerful, requires non-trivial software to execute, especially when combining advanced state representations such as Graph Neural Networks (GNN) with scalable RL algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Learning Hidden Structure in Multi-Fidelity Information Sources for Efficient Uncertainty Quantification (LDRD 218317)

This report summarizes the work done under the Laboratory Directed Research and Development (LDRD) project entitled "Learning Hidden Structure in Multi-Fidelity Information Sources for Efficient Uncertainty Quantification". In this project we investigated multi-fidelity strategies for fusing data from information sources of varying cost and accuracy. Most existing strategies exploit hierarchical relationships between models, for example that occur when different models are generated by refining a numerical discretization parameter. In this work we focused on encoding the relationships between information sources using directed acyclic graphs. The multi-fidelity networks can have general structure and represent a significantly greater variety of modeling relationships than recursive networks used in the current state literature. Numerical results show that a non-hierarchical multi-fidelity Monte Carlo strategy can reduce the cost of estimating uncertainty in predictions of a model of plasma expanding in a vacuum by almost two orders of magnitude.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Multitask graph neural networks for elastoplastic response prediction in dual-phase polycrystals

Microstructure-sensitive prediction of elastoplastic response remains a recurring bottleneck in multiscale damage and fatigue modeling, where large ensembles of statistically distinct polycrystals are required to quantify variability and extreme-value behavior. In this work, we develop a multitask graph neural network (GNN) surrogate that maps dual-phase ferrite–martensite polycrystal microstructures to Statistical Volume Element (SVE)-level elastoplastic Quantities of Interest (QoIs). Each SVE is represented as a grain-adjacency graph, with node features encoding phase, geometry, and crystallographic orientation, and edge features encoding relative misorientation. A message-passing graph convolution generates node embeddings, which are pooled into a graph representation and passed to a multitask regression head that jointly predicts 10 scalar QoIs and vector-valued stress–strain responses in orthogonal loading directions across multiple martensite volume fractions and SVE sizes. Results show high accuracy for scalar QoIs and strong agreement for full stress–strain trajectories, with population envelopes reproducing both median behavior and finite-SVE variability across compositions and partition scales. A unified model trained on pooled volume-fraction data preserves most within-regime accuracy relative to regime-specific models while also capturing the broader cross-regime variation reflected in the pooled test set. Distributional comparisons further demonstrate that the surrogate preserves heterogeneity under SVE partitioning, enabling statistically consistent block-wise random-field construction for mesoscale analyses. Overall, the proposed grain-graph surrogate provides a practical pathway to accelerate ensemble-based studies of SVE-level constitutive variability in dual-phase polycrystals.

Crystal plasticity↗