Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides
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Zhang, Zhen↗
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Future Intensity‐Duration‐Frequency Curves of Extreme Precipitation in the Midwest United States From Convection‐Permitting Modeling
Abstract During the last four decades, global warming has statistically significant intensified extreme precipitation events in the Midwestern United States (defined here as the region covering Illinois, Indiana, Ohio, and Kentucky), leading to increased risks to human life, property, and infrastructure. To enable climate change adaptation and resilience across various economic and social sectors in this region, updated information about future climate changes, specifically at finer spatial scales, is essential. Leveraging a new 150‐year dynamical downscaling data set at convection‐permitting resolution, this study introduces a framework to construct the projected future intensity‐duration‐frequency (IDF) curves of heavy precipitation, which are prominent tools for infrastructure design and water resources management. This framework generates IDF curves at both sub‐daily and multi‐day duration utilizing hourly in situ observations as well as quantile‐based statistical techniques in bias‐correction and return levels selection. The assumption of non‐stationarity in the distribution parameter fitting process is also implemented in this workflow. Compared to historical IDF curves for 1980–2022, future projected IDF curves for 2058–2100 under Representative Concentration Pathway (RCP) 4.5 and RCP 8.5 scenarios indicate an average intensity increase of approximately 15% and 25%, respectively, across 74 stations, considering both annual and seasonal timescales. Future projections suggest that extreme precipitation events may become more severe across six investigated return periods, with longer return periods showing a greater increase. The frequency of future extreme precipitation events in the Midwest region is also projected to double. Furthermore, current results reveal spatial heterogeneity of future trends across stations owing to the high‐resolution input data set. Plain Language Summary This study investigates the evolving nature of extreme precipitation events in the Midwestern United States under a changing climate. By leveraging a high‐resolution dynamical downscaling data set, we construct projected intensity‐duration‐frequency (IDF) curves for future extreme rainfall events. These curves serve as vital tools for infrastructure planning and water resource management. Our analysis reveals a significant increase in both the intensity and frequency of extreme precipitation events in the region. Future projected IDF curves for the late century indicate an average intensity increase of approximately 15%–25% compared to historical values. Moreover, the frequency of such events is expected to double. Spatial heterogeneity in future trends is observed across different stations within the Midwest, highlighting the importance of high‐resolution modeling in capturing localized climate variability. These findings underscore the urgent need for climate adaptation strategies to mitigate the increasing risks associated with extreme precipitation events in the region. Key Points This study introduces a workflow to construct future intensity‐duration‐frequency (IDF) curves over the Midwest United States using a new convection‐permitting modeling data set The current IDF construction workflow reproduces well the historical observed IDF 30 curves in summer months with median relative errors of 2.4% among 74 stations and 6 investigated durations The projected IDF curves show diverse future trends of extreme precipitation across stations, with intensity increases of approximately 15% and 25% under RCP4.5 and RCP8.5 climate scenarios, respectively, and a doubling of frequency on average
Nguyen, Trung↗
Ensemble learning-iterative training machine learning for uncertainty quantification and automated experiment in atom-resolved microscopy
Deep learning has emerged as a technique of choice for rapid feature extraction across imaging disciplines, allowing rapid conversion of the data streams to spatial or spatiotemporal arrays of features of interest. However, applications of deep learning in experimental domains are often limited by the out-of-distribution drift between the experiments, where the network trained for one set of imaging conditions becomes sub-optimal for different ones. This limitation is particularly stringent in the quest to have an automated experiment setting, where retraining or transfer learning becomes impractical due to the need for human intervention and associated latencies. Here we explore the reproducibility of deep learning for feature extraction in atom-resolved electron microscopy and introduce workflows based on ensemble learning and iterative training to greatly improve feature detection. This approach allows incorporating uncertainty quantification into the deep learning analysis and also enables rapid automated experimental workflows where retraining of the network to compensate for out-of-distribution drift due to subtle change in imaging conditions is substituted for human operator or programmatic selection of networks from the ensemble. This methodology can be further applied to machine learning workflows in other imaging areas including optical and chemical imaging.
36 MATERIALS SCIENCE↗
Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC
Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both ab initio calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.
36 MATERIALS SCIENCE↗
Candidate ferroelectrics via ab initio high-throughput screening of polar materials
Ferroelectrics are a class of polar and switchable functional materials with diverse applications, from microelectronics to energy conversion. Computational searches for new ferroelectric materials have been constrained by accurate prediction of the polarization and switchability with electric field, properties that, in principle, require a comparison with a nonpolar phase whose atomic-scale unit cell is continuously deformable from the polar ground state. For most polar materials, such a higher-symmetry nonpolar phase does not exist or is unknown. Here, we introduce a general high-throughput workflow that screens polar materials as potential ferroelectrics. We demonstrate our workflow on 1978 polar structures in the Materials Project database, for which we automatically generate a nonpolar reference structure using pseudosymmetries, and then compute the polarization difference and energy barrier between polar and nonpolar phases, comparing the predicted values to known ferroelectrics. Focusing on a subset of 182 potential ferroelectrics, we implement a systematic ranking strategy that prioritizes candidates with large polarization and small polar-nonpolar energy differences. To assess stability and synthesizability, we combine information including the computed formation energy above the convex hull, the Inorganic Crystal Structure Database id number, a previously reported machine learning-based synthesizability score, and ab initio phonon band structures. To distinguish between previously reported ferroelectrics, materials known for alternative applications, and lesser-known materials, we combine this ranking with a survey of the existing literature on these candidates through Google Scholar and Scopus databases, revealing ~130 promising materials uninvestigated as ferroelectric. Our workflow and large-scale high-throughput screening lays the groundwork for the discovery of novel ferroelectrics, revealing numerous candidates materials for future experimental and theoretical endeavors.
36 MATERIALS SCIENCE↗
An automatically curated first-principles database of ferroelectrics
Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. Finally, we contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena.
36 MATERIALS SCIENCE↗
A machine-learning inverse model framework for rapid forecasting and history matching in unconventional reservoirs
Model-based optimization for real-time forecasting in unconventional reser-voirs requires novel methods and work?ows since the strategies and work?ows used in conventional reservoirs are either inapplicable, or prohibitively expen-sive and time-consuming. Insu?cient site data and computational expense of high-?delity simulations mean that work?ows with high-?delity simulations are not ideal for usage in comprehensive uncertainty quanti?cation stud-ies that require 1000s of forward model runs. We present an alternative, novel work?ow for unconventional reservoirs, based on the interplay between reduced-order models and machine-learning. Our physics-informed machine-learning (PIML) work?ow addresses the challenges to real-time reservoir management in uncoventionals, namely lack of data (the time-frame for which the wells have been producing), and computational expense of high-?delity modeling. We use the machine-learning paradigm of transfer-learning to bind together fast but less accurate reduced-order models with slow, but accurate high-?delity models and circumvent the di?culties inherent in the current state-of-the-art for unconventionals. Such a PIML work?ow, grounded in physics, is a viable candidate for real-time history matching and production forecasting in a fractured shale gas reservoir. The signi?cance of our approach is that while it is developed for a particu-lar well and site in the Marcelus Shale gas reservoir of the Appalachian basin (MSEEL), it is not wedded to it. We expect the same work?ow can be ap-plied to other shale formations (e.g., Woodford, Barnett, Utica, EagleFord) should site-data become available, using the same set of machine-learning techniques from transfer learning. Some ?ne-tuning (or minimal retraining of the neural networks) will be required to transfer knowledge across shale gas sites/formations but it is a clearly superior alternative to developing a new machine-learning model altogether when considering a di?erent site.
Srinivasan, Shriram↗
MISPR : an open-source package for high-throughput multiscale molecular simulations
Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.
36 MATERIALS SCIENCE↗
Improving deep learning performance for predicting large-scale geological ${{CO}_{2}}$ sequestration modeling through feature coarsening
Physics-based reservoir simulation for fluid flow in porous media is a numerical simulation method to predict the temporal-spatial patterns of state variables (e.g. pressure p) in porous media, and usually requires prohibitively high computational expense due to its non-linearity and the large number of degrees of freedom (DoF). This work describes a deep learning (DL) workflow to predict the pressure evolution as fluid flows in large-scale 3-dimensional(3D) heterogeneous porous media. In particular, we develop an efficient feature coarsening technique to extract the most representative information and perform the training and prediction of DL at the coarse scale, and further recover the resolution at the fine scale by spatial interpolation. We validate the DL approach to predict pressure field against physics-based simulation data for a field-scale 3D geologic CO 2 sequestration reservoir model. We evaluate the impact of feature coarsening on DL performance, and observe that the feature coarsening not only decreases the training time by >74% and reduces the memory consumption by >75%, but also maintains temporal error 0.63% on average. Besides, the DL workflow provides predictive efficiency with 1406 times speedup compared to physics-based numerical simulation. The key findings from this research significantly improve the training and prediction efficiency of deep learning model to deal with large-scale heterogeneous reservoir models, and thus it can also be further applied to accelerate workflows of history matching and reservoir optimization for close-loop reservoir management.
58 GEOSCIENCES↗
AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection
Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accelerating scoring of compounds with artificial intelligence, few works have bridged these successes back to the virtual screening community in terms of utility and forward-looking development. We demonstrate the power of high-speed ML models by scoring 1 billion molecules in under a day (50 k predictions per GPU seconds). We showcase a workflow for docking utilizing surrogate AI-based models as a pre-filter to a standard docking workflow. Our workflow is ten times faster at screening a library of compounds than the standard technique, with an error rate less than 0.01% of detecting the underlying best scoring 0.1% of compounds. Our analysis of the speedup explains that another order of magnitude speedup must come from model accuracy rather than computing speed. In order to drive another order of magnitude of acceleration, we share a benchmark dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million “in-stock” molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. We believe this is strong evidence for the community to begin focusing on improving the accuracy of surrogate models to improve the ability to screen massive compound libraries 100 × or even 1000 × faster than current techniques and reduce missing top hits. The technique outlined aims to be a fast drop-in replacement for docking for screening billion-scale molecular libraries.
59 BASIC BIOLOGICAL SCIENCES↗
Light-powered end-to-end neutron detection and imaging with an edge-deployed optical AI chip
Neutron detection is widely used in many applications including nuclear physics, nuclear energy, nuclear technologies and nuclear safeguards. Developing an end-to-end neutron detection and imaging workflow paves way towards fully automated processes for many applications. We implemented an automated workflow for neutron detection experiments which use a solid state image sensor to capture neutron hits as a digital image. We deploy the workflow to an edge-based optical neural network (ONN) to increase the radiation-hardness and lifetime of neutron detection instruments. We present a two-stage neural network framework for detection of neutrons at sub-pixel resolution. The first stage uses a region proposal network to efficiently detect and extract neutron hits from the input camera image. The second stage feeds the extracted hits into a fully connected neural network to predict the sub-pixel hit position. The performance of the two-stage framework is evaluated using the edge-based ONN. The results show that we can achieve above 96% neutron detection accuracy as well as sub-pixel and sub-micron position resolution, while enjoying the advantages of the ONN hardware including radiation-hardness, low energy consumption and high computing speed for integrated edge camera and hardware deployment, when compared with electronic counterparts.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Physics-based reward driven image analysis in microscopy
The rise of electron microscopy has expanded our ability to acquire nanometer and atomically resolved images of complex materials. The resulting vast datasets are typically analyzed by human operators, an intrinsically challenging process due to the multiple possible analysis steps and the corresponding need to build and optimize complex analysis workflows. We present a methodology based on the concept of a Reward Function coupled with Bayesian Optimization, to optimize image analysis workflows dynamically. The Reward Function is engineered to closely align with the experimental objectives and broader context and is quantifiable upon completion of the analysis. Here, cross-section, high-angle annular dark field (HAADF) images of ion-irradiated (Y, Dy)Ba 2 Cu 3 O 7–δ thin-films were used as a model system. The reward functions were formed based on the expected materials density and atomic spacings and used to drive multi-objective optimization of the classical Laplacian-of-Gaussian (LoG) method. These results can be benchmarked against the DCNN segmentation. This optimized LoG* compares favorably against DCNN in the presence of the additional noise. We further extend the reward function approach towards the identification of partially-disordered regions, creating a physics-driven reward function and action space of high-dimensional clustering. We pose that with correct definition, the reward function approach allows real-time optimization of complex analysis workflows at much higher speeds and lower computational costs than classical DCNN-based inference, ensuring the attainment of results that are both precise and aligned with the human-defined objectives.
47 OTHER INSTRUMENTATION↗
Autonomous organic synthesis for redox flow batteries via flexible batch Bayesian optimization
Traditional trial-and-error methods for materials discovery are inefficient to meet the urgent demands posed by the rapid progression of climate change. This urgency has driven the increasing interest in integrating robotics and machine learning into materials research to accelerate experimental learning. However, idealized decision-making frameworks to achieve maximum sampling efficiency are not always compatible with high-throughput experimental workflows inside a laboratory. For multi-step chemical processes, differences in hardware capacities can complicate the digital framework by introducing constraints on the maximum number of samples in each step of the experiment, hence causing varying batch sizes in variable selection within the same batch. Therefore, designing flexible sampling algorithms is necessary to accommodate the multi-step synthesis with practical constraints unique to each high-throughput workflow. In this work, we designed and employed three strategies on a high-throughput robotic platform to optimize the sulfonation reaction of redox-active molecules used in flow batteries. Our strategies adapt to the multi-step experimental workflow, where their formulation and heating steps are separate, causing varying batch size requirements. By strategically sampling using clustering and mixed-variable batch Bayesian optimization, we were able to iteratively identify optimal conditions that maximize the yields. Our work presents a flexible approach that allows tailoring the machine learning decision-making to suit the practical constraints in individual high-throughput experimental platforms, followed by performing resource-efficient yield optimization using available open-source Python libraries.
Tamura, Clara [Univ. of Washington, Seattle, WA (U↗
ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations
We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.
Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
An intelligent Data Delivery Service for and beyond the ATLAS experiment
The intelligent Data Delivery Service (iDDS) has been developed to cope with the huge increase of computing and storage resource usage in the coming LHC data taking. iDDS has been designed to intelligently orchestrate workflow and data management systems, decoupling data pre-processing, delivery, and main processing in various workflows. It is an experiment-agnostic service around a workflow-oriented structure to work with existing and emerging use cases in ATLAS and other experiments. Here we will present the motivation for iDDS, its design schema and architecture, use cases and current status, and plans for the future.
97 MATHEMATICS AND COMPUTING↗
On-the-fly data set combinations with RNTuple
With the expected data volume increase for HL-LHC and the even more complex computing challenges set by future colliders, the need for efficient data storage and processing becomes more pressing. ROOT’s next-generation data format and I/O subsystem, RNTTuple, is designed to address these challenges. RNTTuple already demonstrates a clear improvement in storage and I/O efficiency, as well as overall stability and robustness with respect to its predecessor, TTTree. These improvements provide a solid baseline to introduce novel extensions to common high-energy and nuclear physics (HENP) workflows. Notably, many workflows could benefit from the ability to arbitrarily join and chain data set samples at runtime, which could reduce overall storage requirements and improve application runtime and ergonomics. In this paper, we present the RNTupleProcessor, which enables HENP data set combinations with RNTuple. We will discuss the main design considerations, present the interfaces to support data set combinations and show how they integrate in typical workflows.
de Geus, Florine Willemijn [CERN; Twente U., Ensch↗
Preparation of the Multi-Site Data Processing at the Vera C. Rubin Observatory
The Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) Camera is scheduled to start taking data in the summer of 2025. The Data Release Production will run the LSST Science Pipe software at data facilities in the US, France and the UK. The LSST Science Pipeline consists of complex directed acyclic graphs (DAGs) of tasks. Rubin will use the Production and Distributed Analysis (PanDA) workflow and workload management system to orchestrate this complex workflow and the distribution of workloads to the data facilities. When run end-to-end by a team of data production staff, this processing (the Science Pipelines, distributed by the workflow and workload management system) is referred to as a 'campaign'. This paper describes the central services and data facility specific services that support this multi-site data process model, including the service deployment infrastructure, the workload and workflow system, the Campaign Management tools, and connection to Rubin Data Management. This paper will also mention the experience of processing the Rubin Commissioning Camera data. All these are part of the effort to scale up the processing capabilities for the expected very large data volume from the LSST Camera.
Yang, Wei [SLAC]↗
Robotic automation of droplet microfluidics
Droplet microfluidics enables powerful analytic capabilities but often requires workflows involving macro- and microfluidic processing steps that are cumbersome to perform manually. Here, we demonstrate the automation of droplet microfluidics with commercial fluid-handling robotics. The workflows incorporate common microfluidic devices including droplet generators, mergers, and sorters and utilize the robot's native capabilities for thermal control, incubation, and plate scanning. The ability to automate microfluidic devices using commercial fluid handling will speed up the integration of these methods into biological workflows.
59 BASIC BIOLOGICAL SCIENCES↗