Causal Discovery for Climate Science and the Energy Exascale Earth System Model.
Abstract not provided.
Nichol, Jeffrey↗
SEARCH · Engineering Papers
Results for “model discovery”
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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Global Multivariate Causal Discovery For the Analysis of Emergent Properties in Earth System Models.
Abstract not provided.
Nichol, Jeffrey↗
Nuclear Structure Studies at the Limits of Stability
On the quest for a predictive model of atomic nuclei, the properties of rare isotopes have emerged as critical observables that benchmark extrapolations, identify missing physics ingredients in models, or that enable discovery science. Formerly NSCL and now FRIB facilitate world-leading experiments due to the availability of fast, stopped, and reaccelerated rare-isotope beams in conjunction with unique instruments. DOE-SC NP Award DE-SC0020451 supported from 2019 to 2023 MSU’s nuclear structure and reactions program that tackles compelling questions in the field with complementary techniques, probing single-particle and collective degrees of freedom in relevant regions of the nuclear chart and enabled developments that positioned the PIs and their research groups for first FRIB science.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
From data-driven modeling to systems level co-design: progress in materials discovery and optimization for hydrogen storage and generation
Explore the source record for details and available documents.
Witman, Matthew David↗
Discovery and Functional Characterization of Genomic Islands for Non-Model Bacterial Systems
Explore the source record for details and available documents.
Mageeney, Catherine Margaret↗
Neutrino-Nucleus Interactions in the Precision Era
Current and future accelerator-based neutrino facilities, leveraging intense neutrino beams and advanced detectors, aim to precisely determine neutrino properties and probe signals of weakly interacting beyond the Standard Model physics. Achieving discovery-level precision and fully exploring the physics potential of these experiments critically depends on the accuracy of our understanding of fundamental underlying neutrino-nucleus interaction processes. This talk will focus on neutrino interactions spanning energies from tens of MeV to a few GeV—a complex, multi-scale and multi-process domain spanning from low-energy nuclear physics to perturbative QCD, with no unified underlying framework currently known. In this seminar, I will provide an overview of the field, discuss recent advancements, and share examples of ongoing cross-community efforts addressing these challenges.
Pandey, Vishvas [Fermilab]↗
Neutrino-Nucleus Interactions in the Precision Era
Current and future accelerator-based neutrino facilities, leveraging intense neutrino beams and advanced detectors, aim to precisely determine neutrino properties and probe signals of weakly interacting beyond the Standard Model physics. Achieving discovery-level precision and fully exploring the physics potential of these experiments critically depends on the accuracy of our understanding of fundamental underlying neutrino-nucleus interaction processes. This talk will focus on neutrino interactions spanning energies from tens of MeV to a few GeV a complex, multi-scale and multi-process domain spanning from low-energy nuclear physics to perturbative QCD, with no unified underlying framework currently known. In this talk, I will provide an overview of the field, discuss recent advancements, and share examples of ongoing cross-community efforts addressing these challenges.
Pandey, Vishvas [Fermilab] (ORCID:0000000230827987↗
Review of opportunities for new long-lived particle triggers in Run 3 of the Large Hadron Collider
Long-lived particles (LLPs) are highly motivated signals of physics Beyond the Standard Model (BSM) with great discovery potential and unique experimental challenges. The LLP search programme made great advances during Run 2 of the Large Hadron Collider (LHC), but many important regions of signal space remain unexplored. Dedicated triggers are crucial to improve the potential of LLP searches, and their development and expansion is necessary for the full exploitation of the new data. The public discussion of triggers has therefore been a relevant theme in the recent LLP literature, in the meetings of the LLP@LHC Community workshop and in the respective experiments. This paper documents the ideas collected during talks and discussions at these Workshops, benefiting as well from the ideas under development by the trigger community within the experimental collaborations. We summarise the theoretical motivations of various LLP scenarios leading to highly elusive signals, reviewing concrete ideas for triggers that could greatly extend the reach of the LHC experiments. We thus expect this document to encourage further thinking for both the phenomenological and experimental communities, as a stepping stone to further develop the LLP@LHC physics programme.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Machine Learning and Cosmology
Methods based on machine learning have recently made substantial inroads in many corners of cosmology. Through this process, new computational tools, new perspectives on data collection, model development, analysis, and discovery, as well as new communities and educational pathways have emerged. Despite rapid progress, substantial potential at the intersection of cosmology and machine learning remains untapped. In this white paper, we summarize current and ongoing developments relating to the application of machine learning within cosmology and provide a set of recommendations aimed at maximizing the scientific impact of these burgeoning tools over the coming decade through both technical development as well as the fostering of emerging communities.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models
Spectroscopy techniques such as x-ray absorption near edge structure (XANES) provide valuable insights into the atomic structures of materials, yet the inverse prediction of precise structures from spectroscopic data remains a formidable challenge. In this study, we introduce a framework that combines generative artificial intelligence models with XANES spectroscopy to predict three-dimensional atomic structures of disordered systems, using amorphous carbon (a-C) as a model system. In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method, to predict 3D structures of disordered materials from a target property. For demonstration, we apply the model to identify the atomic structures of a-C as a representative material system from the target XANES spectra. We show that conditional generation guided by XANES spectra reproduces key features of the target structures. Furthermore, we show that our model can steer the generative process to tailor atomic arrangements for a specific XANES spectrum. Finally, our generative model exhibits a remarkable scale-agnostic property, thereby enabling generation of realistic, large-scale structures through learning from a small-scale dataset (i.e. with small unit cells). Our work represents a significant stride in bridging the gap between materials characterization and atomic structure determination; in addition, it can be leveraged for materials discovery in exploring various material properties as targeted.
36 MATERIALS SCIENCE↗
Machine learning-driven descriptions of protein dynamics at solid-liquid interfaces
This chapter has described how ML has enabled quantitative analysis of HS-AFM data to discover the physical phenomena governing protein dynamics and ordering at solid-liquid interfaces. The research detailed in this chapter modeled the rotation models of protein nanorods, the discovery of which would otherwise not be possible. By tracking the trajectories of individual protein rods from frame to frame, it was possible to model Brownian type motion and behaviors and Levy-flight dynamics that had not previously been shown. We also described the application of the Python package AtomAI, which has been developed specifically to analyze and extract physical phenomena, providing exemplar code for training an ensemble of deep neural networks to produce the semantic segmentation of AFM data and functions for encoding and decoding local environments. We last described a combinatorial approach to analyze very noisy data with a densely covered substrate where the emergence of order for the protein liquid crystals could be elucidated. By combining the methods from Case 1 and 2, it was possible to obtain the center of mass and angle for each rod in the images and track the assembly of the rods over time into a 2D liquid crystal array on the surface of mica.
protein dynamics, solid-liquid interfaces, atomic ↗
Shift Happens: Building Robust AI Models with Domain Adaptation
Artificial Intelligence (AI) is revolutionizing physics research—from probing the large-scale structure of the Universe to modeling subatomic interactions and fundamental forces. Yet, a major challenge persists: AI models trained on simulations or old experiment / astronomical survey often perform poorly when applied to new data—exposing issues of dataset (domain) shift, model robustness, and uncertainty in predictions. This summer school session will introduce students to common challenges in applying AI across domains and present solutions based on domain adaptation—a set of techniques designed to improve model generalization under domain shift. We will cover foundational ideas, practical strategies, and current research frontiers in this area. Through examples in astrophysics, we'll explore how domain adaptation can help bridge the gap between synthetic and real-world data, improve trust in model outputs, and advance scientific discovery. The concepts discussed are broadly applicable across physics and other scientific disciplines, making this a valuable topic for anyone interested in building robust, transferable AI models for science.
Ciprijanovic, A. [Fermilab] (ORCID:000000031281719↗
High-Throughput Electric-Field-Assisted Sintering and Characterization Techniques for Materials Discovery
Despite improvements in computing and modeling capabilities, the performance of new materials, particularly those which deviate greatly in composition from well-studied materials (e.g., high-entropy alloys), can be difficult to simulate given the lack of available experimental property data. While some modeling techniques may attempt to predict the properties of these exotic materials, most are forced to make extrapolations from more traditional materials. To fulfill the need for accelerated material synthesis and property measurement, a high-throughput methodology has been developed. Utilizing electric-field-assisted sintering (EFAS), also known as spark plasma sintering (SPS), equipped with custom tooling, samples of differing alloy compositions can be produced simultaneously as a single alloy array. Several arrays have been produced with compositions spanning the Co-Cr-Fe-Mn-Ni alloy family, including many high-entropy alloys, while the novel array geometry has enabled the samples to be polished and characterized in parallel, using X-ray diffraction, scanning-electron microscopy, and laser-based thermal diffusivity measurements.
36 MATERIALS SCIENCE↗
Accelerating the discovery of battery electrode materials through data mining and deep learning models
The availability of crystalline materials databases allows for building accurate machine learning (ML) models that can accelerate the exploration of materials chemical space for energy storage applications. In this work, we screen all inorganic materials included in the Materials Project and AFLOW databases as potential metal-ion battery electrodes. We develop an efficient protocol to mine and screen raw data in current databases and provide a new database of electrode materials by considering pairs of charged and discharged electrodes. This effort leads to a new database with over 190,000 instances, in contrast to the original battery database which contains about 5000. The expanded battery data set is then used to build regression-based deep neural network models for predicting average voltages and percentage volume changes upon charging and discharging, which present improvements of at least 28% for target properties with respect to previous models, and are now able to predict anode electrodes (low voltage region) as well as electrodes that will not work in electrochemical cells (negative voltages), overcoming the challenges identified in previous ML models for battery electrodes. Additionally, a further screening of the expanded database itself allowed us to identify 35 novel electrode candidates with excellent battery performance metrics.
25 ENERGY STORAGE↗
Discovery of Whitney Formsfor construction of structure preserving data-driven models.
Abstract not provided.
Trask, Nathaniel↗
Constrained or unconstrained? Neural-network-based equation discovery from data
Throughout many fields, practitioners often rely on differential equations to model systems. Yet, for many applications, the theoretical derivation of such equations and/or the accurate resolution of their solutions may be intractable. Instead, recently developed methods, including those based on parameter estimation, operator subset selection, and neural networks, allow for the data-driven discovery of both ordinary and partial differential equations (PDEs), on a spectrum of interpretability. The success of these strategies is often contingent upon the correct identification of representative equations from noisy observations of state variables and, as importantly and intertwined with that, the mathematical strategies utilized to enforce those equations. Specifically, the latter has been commonly addressed via unconstrained optimization strategies. Representing the PDE as a neural network, we propose to discover the PDE (or the associated operator) by solving a constrained optimization problem and using an intermediate state representation similar to a physics-informed neural network (PINN). The objective function of this constrained optimization problem promotes matching the data, while the constraints require that the discovered PDE is satisfied at a number of spatial collocation points. We present a penalty method and a widely used trust-region barrier method to solve this constrained optimization problem, and we compare these methods on numerical examples. Our results on several example problems demonstrate that the latter constrained method outperforms the penalty method, particularly for higher noise levels or fewer collocation points. This work motivates further exploration into using sophisticated constrained optimization methods in scientific machine learning, as opposed to their commonly used, penalty-method or unconstrained counterparts. For both of these methods, we solve these discovered neural network PDEs with classical methods, such as finite difference methods, as opposed to PINNs-type methods relying on automatic differentiation. Here, we briefly highlight how simultaneously fitting the data while discovering the PDE improves the robustness to noise and other small, yet crucial, implementation details.
Data-driven discovery↗
Sequence-based generative AI design of versatile tryptophan synthases
Enzymes are powerful and sustainable catalysts, but their widespread application is limited by the difficulty of identifying functional starting points for optimization, creating a major bottleneck in early- stage biocatalyst discovery. Designing libraries of such starting enzymes remains particularly challenging. Here, we use the GenSLM protein language model to generate novel β-subunit of tryptophan synthase (TrpB) enzymes that express in Escherichia coli and are both stable and catalytically active. Many generated TrpBs also display significant substrate promiscuity, outperforming their natural counterparts on non-native substrates. Some even surpass laboratory-evolved TrpBs. Comparison of the most-active and most-promiscuous generated TrpB to its closest natural homolog confirms that the enhanced versatility is absent from the natural enzyme, highlighting the creative potential of generative models. These results demonstrate that the generated TrpBs not only preserve natural structure and function but also acquire non-natural properties, establishing generative models as powerful tools for biocatalyst discovery and engineering.
biocatalysis↗
Exploring cryo-electron microscopy with molecular dynamics
Single particle analysis cryo-electron microscopy (EM) and molecular dynamics (MD) have been complimentary methods since cryo-EM was first applied to the field of structural biology. The relationship started by biasing structural models to fit low-resolution cryo-EM maps of large macromolecular complexes not amenable to crystallization. The connection between cryo-EM and MD evolved as cryo-EM maps improved in resolution, allowing advanced sampling algorithms to simultaneously refine backbone and sidechains. Moving beyond a single static snapshot, modern inferencing approaches integrate cryo-EM and MD to generate structural ensembles from cryo-EM map data or directly from the particle images themselves. We summarize the recent history of MD innovations in the area of cryo-EM modeling. The merits for the myriad of MD based cryo-EM modeling methods are discussed, as well as, the discoveries that were made possible by the integration of molecular modeling with cryo-EM. Lastly, current challenges and potential opportunities are reviewed.
Biochemistry & Molecular Biology↗