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Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks

Abstract Modern data mining techniques using machine learning (ML) and deep learning (DL) algorithms have been shown to excel in the regression-based task of materials property prediction using various materials representations. In an attempt to improve the predictive performance of the deep neural network model, researchers have tried to add more layers as well as develop new architectural components to create sophisticated and deep neural network models that can aid in the training process and improve the predictive ability of the final model. However, usually, these modifications require a lot of computational resources, thereby further increasing the already large model training time, which is often not feasible, thereby limiting usage for most researchers. In this paper, we study and propose a deep neural network framework for regression-based problems comprising of fully connected layers that can work with any numerical vector-based materials representations as model input. We present a novel deep regression neural network, iBRNet, with branched skip connections and multiple schedulers, which can reduce the number of parameters used to construct the model, improve the accuracy, and decrease the training time of the predictive model. We perform the model training using composition-based numerical vectors representing the elemental fractions of the respective materials and compare their performance against other traditional ML and several known DL architectures. Using multiple datasets with varying data sizes for training and testing, We show that the proposed iBRNet models outperform the state-of-the-art ML and DL models for all data sizes. We also show that the branched structure and usage of multiple schedulers lead to fewer parameters and faster model training time with better convergence than other neural networks. Scientific contribution: The combination of multiple callback functions in deep neural networks minimizes training time and maximizes accuracy in a controlled computational environment with parametric constraints for the task of materials property prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Active Learning A Neural Network Model For Gold Clusters & Bulk From Sparse First Principles Training Data

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this size-dependent structural motifs and their dynamical evolution has been of longstanding interest. Given the high computational cost of first-principles calculations, molecular modeling and atomistic simulations such as molecular dynamics (MD) has proven to be an important complementary tool to aid this understanding. Classical MD typically employ predefined functional forms which limits their ability to capture such complex size-dependent structural and dynamical transformation. Neural Network (NN) based potentials represent flexible alternatives and in principle, well-trained NN potentials can provide high level of flexibility, transferability and accuracy on-par with the reference model used for training. A major challenge, however, is that NN models are interpolative and requires large quantities (similar to 10 4 or greater) of training data to ensure that the model adequately samples the energy landscape both near and far-from-equilibrium. A highly desirable goal is minimize the number of training data, especially if the underlying reference model is first-principles based and hence expensive. In this work, we introduce an active learning (AL) scheme that trains a NN model on-the-fly with minimal amount of first-principles based training data. Our AL workflow is initiated with a sparse training dataset (similar to 1 to 5 data points) and is updated on-the-fly via a Nested Ensemble Monte Carlo scheme that iteratively queries the energy landscape in regions of failure and updates the training pool to improve the network performance. Using a representative system of gold clusters, we demonstrate that our AL workflow can train a NN with similar to 500 total reference calculations. Using an extensive DFT test set of similar to 1100 configurations, we show that our AL-NN is able to accurately predict both the DFT energies and the forces for clusters of a myriad of different sizes. Our NN predictions are within 30 meV/atom and 40 meV/angstrom of the reference DFT calculations. Moreover, our AL-NN model also adequately captures the various size-dependent structural and dynamical properties of gold clusters in excellent agreement with DFT calculations and available experiments. We finally show that our AL-NN model also captures bulk properties reasonably well, even though they were not included in the training data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Celebrating Notable Advances in Compound Semiconductors: A Tribute to Dr. Wladyslaw Walukiewicz

The Special Topic "Native Defects, Impurities and the Electronic Structure of Compound Semiconductors" is dedicated to Dr. Wladyslaw (Wladek) Walukiewicz, our esteemed colleague who passed away on November 9, 2022, at age 76. It is not often that a scientist is able to profoundly impact more than one to two scientific topics in their lifetime. Dr. Walukiewicz, a condensed matter theorist by training, arguably did that for at least four. While his scientific accomplishments tell the story of a successful career and valuable contributions, it does not convey the entire story. For the rest, one has only to look at the community of researchers he brought together across the globe. Dr. Walukiewicz conducted his work with curiosity, integrity, and respect for others that elevated those around him. Here, we pay tribute to Dr. Walukiewicz's ideas and the legacy he leaves behind.

defects↗

MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training

Scalable data management is essential for processing large scientific dataset on HPC platforms for distributed deep learning. In-memory distributed storage is preferred for its speed, enabling rapid, random, and frequent data access required by stochastic optimizers. Processes use one-sided or collective communication to fetch remote data, with optimal performance depending on (i) dataset characteristics, (ii) training scale, and (iii) interconnection network. Empirical analysis shows collective communication excels with larger mini-batch sizes and/or fewer processes, whereas one-sided communication outperforms at larger scales. We propose MDLoader, a hybrid in-memory data loader for distributed graph neural network training. MDLoader features a model-driven performance estimator that dynamically selects between one-sided and collective communication at the beginning of training using Tree of Parzen Estimators (TPE). Evaluations on NERSC Perlmutter and OLCF Summit show MDLoader outperforms single-backend loaders by up to 2.83 × and predicts the suitable communication method with 96.3% (Perlmutter) and 94.3% (Summit) success rate.

Bae, Jonghyun↗

Access Patterns and Performance Behaviors of Multi-layer Supercomputer I/O Subsystems under Production Load

Scientific computing workloads at HPC facilities have been shifting from traditional numerical simulations to AI/ML applications for training and inference while processing and producing ever-increasing amounts of scientific data. To address the growing need for increased storage capacity, lower access latency, and higher bandwidth, emerging technologies such as non-volatile memory are integrated into supercomputer I/O subsystems. With these emerging trends, we need a better understanding of the multilayer supercomputer I/O systems and ways to use these subsystems efficiently. In this work, we study the I/O access patterns and performance characteristics of two representative supercomputer I/O subsystems. Through an extensive analysis of year-long I/O logs on each system, we report new observations in I/O reads and writes, unbalanced use of storage system layers, and new trends in user behaviors at the HPC I/O middleware stack.

Bez, JL↗

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 46: Technical communications in aerospace: A comparison across four countries

In this paper we describe the preliminary analysis of four groups of aerospace engineering and science students -- student members of the American Institute of Aeronautics and Astronautics (AIAA) and students from universities in Japan, Russia, and Great Britain. We compare: (1) the demographic characteristics of the students; (2) factors that affected their career decision; (3) their career goals and aspirations; (4) their training in technical communication; and (5) their training in techniques for finding and using aerospace scientific and technical information (STI). Many employers in the US aerospace industry think there is a need for increased training of engineering students in technical communication. Engineers in the US and other countries believe that technical communication skills are critical for engineers' professional success. All students in our study agree about the importance of technical communication training for professional success, yet relatively few are happy with the instruction they receive. Overall, we conclude that additional instruction in technical communication and accessing STI would make it easier for students to achieve their career goals.

Kennedy, John M.↗

NASA Tech Briefs, October 2003

Topics covered include: Cryogenic Temperature-Gradient Foam/Substrate Tensile Tester; Flight Test of an Intelligent Flight-Control System; Slat Heater Boxes for Thermal Vacuum Testing; System for Testing Thermal Insulation of Pipes; Electrical-Impedance-Based Ice-Thickness Gauges; Simulation System for Training in Laparoscopic Surgery; Flasher Powered by Photovoltaic Cells and Ultracapacitors; Improved Autoassociative Neural Networks; Toroidal-Core Microinductors Biased by Permanent Magnets; Using Correlated Photons to Suppress Background Noise; Atmospheric-Fade-Tolerant Tracking and Pointing in Wireless Optical Communication; Curved Focal-Plane Arrays Using Back-Illuminated High-Purity Photodetectors; Software for Displaying Data from Planetary Rovers; Software for Refining or Coarsening Computational Grids; Software for Diagnosis of Multiple Coordinated Spacecraft; Software Helps Retrieve Information Relevant to the User; Software for Simulating a Complex Robot; Software for Planning Scientific Activities on Mars; Software for Training in Pre-College Mathematics; Switching and Rectification in Carbon-Nanotube Junctions; Scandia-and-Yttria-Stabilized Zirconia for Thermal Barriers; Environmentally Safer, Less Toxic Fire-Extinguishing Agents; Multiaxial Temperature- and Time-Dependent Failure Model; Cloverleaf Vibratory Microgyroscope with Integrated Post; Single-Vector Calibration of Wind-Tunnel Force Balances; Microgyroscope with Vibrating Post as Rotation Transducer; Continuous Tuning and Calibration of Vibratory Gyroscopes; Compact, Pneumatically Actuated Filter Shuttle; Improved Bearingless Switched-Reluctance Motor; Fluorescent Quantum Dots for Biological Labeling; Growing Three-Dimensional Corneal Tissue in a Bioreactor; Scanning Tunneling Optical Resonance Microscopy; The Micro-Arcsecond Metrology Testbed; Detecting Moving Targets by Use of Soliton Resonances; and Finite-Element Methods for Real-Time Simulation of Surgery.

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Pre-Mission Input Requirements to Enable Successful Sample Collection by a Remote Field/EVA Team

This paper is intended to evaluate the sample collection process with respect to sample characterization and decision making. In some cases, it may be sufficient to know whether a given outcrop or hand sample is the same as or different from previous sampling localities or samples. In other cases, it may be important to have more in-depth characterization of the sample, such as basic composition, mineralogy, and petrology, in order to effectively identify the best sample. Contextual field observations, in situ/handheld analysis, and backroom evaluation may all play a role in understanding field lithologies and their importance for return. For example, whether a rock is a breccia or a clast-laden impact melt may be difficult based on a single sample, but becomes clear as exploration of a field site puts it into context. The FINESSE (Field Investigations to Enable Solar System Science and Exploration) team is a new activity focused on a science and exploration field based research program aimed at generating strategic knowledge in preparation for the human and robotic exploration of the Moon, near-Earth asteroids (NEAs) and Phobos and Deimos. We used the FINESSE field excursion to the West Clearwater Lake Impact structure (WCIS) as an opportunity to test factors related to sampling decisions. In contract to other technology-driven NASA analog studies, The FINESSE WCIS activity is science-focused, and moreover, is sampling-focused, with the explicit intent to return the best samples for geochronology studies in the laboratory. This specific objective effectively reduces the number of variables in the goals of the field test and enables a more controlled investigation of the role of the crewmember in selecting samples. We formulated one hypothesis to test: that providing details regarding the analytical fate of the samples (e.g. geochronology, XRF/XRD, etc.) to the crew prior to their traverse will result in samples that are more likely to meet specific analytical objectives than samples collected in the absence of this premission information. We conducted three tests of this hypothesis. Our investigation was designed to document processes, tools and procedures for crew sampling of planetary targets. This is not meant to be a blind, controlled test of crew efficacy, but rather an effort to recognize the relevant variables that enter into sampling protocol and to develop recommendations for crew and backroom training in future endeavors. Methods: One of the primary FINESSE field deployment objectives was to collect impact melt rocks and impact melt-bearing breccias from a number of locations around the WCIS structure to enable high precision geochronology of the crater to be performed [1]. We conducted three tests at WCIS after two full days of team participation in field site activities, including using remote sensing data and geologic maps, hiking overland to become familiar with the terrain, and examining previously-collected samples from other islands. In addition, the team members shared their projects and techniques with the entire team. We chose our "crew members" as volunteers from the team, all of whom had had moderate training in geologic fieldwork and became familiar with the general field setting. The first two tests were short, focused tests of our hypothesis. Test A was to obtain hydrothermal vugs; Test B was to obtain impact melt and intrusive rock as well as the contact between the two to check for contact metamorphism and age differences. In both cases, the test director had prior knowledge of the site geology and had developed a study-specific objective for sampling prior to deployment. Prior to the field deployment, the crewmember was briefed on the sampling objective and the laboratory techniques that would be used on the samples. At the field sites (Fig. 2), the crewmember was given 30 minutes to survey a small section of outcrop (10-15 m) and acquire a suite of three samples. The crewmember talked through his process and the test director kept track of the timeline in verbal cues to the crewmember. At the conclusion, the team member conducting the scientific study appraised the samples and train of thought. Test C was a 90-minute EVA simulation using two crewmembers working out of line-of-sight in communication with a science backroom. The science objectives were determined by the science backroom team in advance using a Gigapan image of the outcrop (Fig. 1). The science team formulated hypotheses for the outcrop units and created sampling objectives for impact-melt lithologies; the science team turned these into a science plan, which they communicated to the crew in camp prior to crew deployment. As part of the science plan, the science team also discussed their sample needs in depth with the crewmembers, including laboratory methods, objectives, and samples sizes needed. During the deployment, the two crewmembers relayed real-time information to the science backroom by radio with no time delay. Both the crew and science team re-evaluated their hypotheses and science plans in real-time. Discussion: Upon evaluation, we found that the focused tests (Tests A and B) were successful in meeting their scientific objectives. The crewmember used their knowledge of how the samples were to be used in further study (technique, sample size, and scientific need) to focus on the sampling task. The crewmember was comfortable spending minimal time describing and mapping the outcrop. The crewmember used all available time to get a good sample. The larger test was unsuccessful in meeting the sampling objectives. When the crewmembers began describing the lithologies, it was quickly apparent that the lithologies were not as the backroom expected and had communicated to the crew. When the outcrop wasn't as expected, the crew members instinctively switched to field characterization mode, taking significant time to characterize and map the outcrop. One crew member admitted that he "kind of lost track" of the sampling strategy as he focused on the basic outcrop characterization. This is the logical first step in a field geology campaign, that a significant amount of time must be spent by the crew and backroom to understand the outcrop and its significance. Basic field characterization of an outcrop is a focused activity that takes significant time and training [2, 3]. Sampling of representational lithologies can be added to this activity for little cost [4]. However, we have shown that identification of unusual or specific samples for laboratory study also takes significant time and knowledge. We suggest that sampling of this type be considered a separate activity from field characterization, and that crewmembers be trained in sampling needs for different kinds of studies (representative lithologies vs. specialized samples) to acquire a mindset for sampling similar to field mapping. Sampling activities should be given a significant amount of specifically allocated time in scheduling EVA activities; and in the better case, that sampling be done as a second activity to a previously studied outcrop where both crew and backroom are comfortable with its context and characteristics. Our hypothesis posited that crewmember knowledge of how the samples would be used upon return would aid them in choosing relevant samples. Our testing bore this hypothesis out to some extent. We therefore recommend that crewmember training should include exposure to the laboratory techniques and analyses that will be used on the samples to foster this knowledge. There is also the potential for increasing crewmember contextual knowledge real-time in the field through the introduction of in situ geochemical technologies such as field portable XRF. The presence of field portable geochemical technology could enable the astronauts to interrogate the samples for K abundance real-time, ensuring they could collect valuable and dateable samples [5]. Though simulations such as these can teach us a fair bit about decision making processes and timeline building, one EVA participant noted that when he wasn't collecting "real" samples, he wasn't at his best. This effect suggests that higher-fidelity studies involving truly remote participants conducting actual scientific studies merit further attention to capture lessons for application to future crew situations.

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chatHPC: Empowering HPC users with large language models

The ever-growing number of pre-trained large language models (LLMs) across scientific domains presents a challenge for application developers. While these models offer vast potential, fine-tuning them with custom data, aligning them for specific tasks, and evaluating their performance remain crucial steps for effective utilization. However, applying these techniques to models with tens of billions of parameters can take days or even weeks on modern workstations, making the cumulative cost of model comparison and evaluation a significant barrier to LLM-based application development. To address this challenge, we introduce an end-to-end pipeline specifically designed for building conversational and programmable AI agents on high performance computing (HPC) platforms. Our comprehensive pipeline encompasses: model pre-training, fine-tuning, web and API service deployment, along with crucial evaluations for lexical coherence, semantic accuracy, hallucination detection, and privacy considerations. Here, we demonstrate our pipeline through the development of chatHPC, a chatbot for HPC question answering and script generation. Leveraging our scalable pipeline, we achieve end-to-end LLM alignment in under an hour on the Frontier supercomputer. We propose a novel self-improved, self-instruction method for instruction set generation, investigate scaling and fine-tuning strategies, and conduct a systematic evaluation of model performance. The established practices within chatHPC will serve as a valuable guidance for future LLM-based application development on HPC platforms.

97 MATHEMATICS AND COMPUTING↗

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 40: Technical communications in aerospace education: A study of AIAA student members

This paper describes the preliminary analysis of a survey of the American Institute of Aeronautics and Astronautics (AIAA) student members. In the paper we examine (1) the demographic characteristics of the students, (2) factors that affected their career decisions, (3) their career goals and aspirations, and (4) their training in technical communication and techniques for finding and using aerospace scientific and technical information (STI). We determine that aerospace engineering students receive training in technical communication skills and the use of STI. While those in the aerospace industry think that more training is needed, we believe the students receive the appropriate amount of training. We think that the differences between the amount of training students receive and the perception of training needs is related partially to the characteristics of the students and partially to the structure of the aerospace STI dissemination system. Overall, we conclude that the students' technical communication training and knowledge of STI, while limited by external forces, makes it difficult for students to achieve their career goals.

Kennedy, John M.↗

The Aqua-Aura Train

This talk will focus on the afternoon constellation of EOS platforms and the scientific benefits that arise from this formation. The afternoon EOS constellation or the "A-train" will provide unprecedented information on clouds and aerosols. At 1:30 PM crossing time EOS-Aqua begins the train with the MODIS, CERES and AIRS instruments making aerosol, cloud, radiation budget , temperature and water vapor measurements. AMSR-E will also make total column water measurements. Following Aqua by one minute, Cloudsat will make active radar precipitation measurements as and PICASSOCENA will make lidar measurements of clouds and aerosols. Fourteen minutes later, EOS-Aura will pass through the same space making upper troposphere water vapor and ice profiles as well as some key trace gases associated with convective processes (MLS and HIRDLS). Additional measurements of aerosols will be made by Aura's OMI instrument.

Schoeberl, Mark↗

Simple and statistically sound recommendations for analysing physical theories

Physical theories that depend on many parameters or are tested against data from many different experiments pose unique challenges to statistical inference. Many models in particle physics, astrophysics and cosmology fall into one or both of these categories. These issues are often sidestepped with statistically unsound ad hoc methods, involving intersection of parameter intervals estimated by multiple experiments, and random or grid sampling of model parameters. Whilst these methods are easy to apply, they exhibit pathologies even in low-dimensional parameter spaces, and quickly become problematic to use and interpret in higher dimensions. In this article we give clear guidance for going beyond these procedures, suggesting where possible simple methods for performing statistically sound inference, and recommendations of readily-available software tools and standards that can assist in doing so. Our aim is to provide any physicists lacking comprehensive statistical training with recommendations for reaching correct scientific conclusions, with only a modest increase in analysis burden. Furthermore, our examples can be reproduced with the code publicly available at Zenodo.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Image Search for Scientific Data (camBIR) v1.0

camBIR is the CAMERA based image retrieval, a software that takes several different kinds of imagery, such as 2 dimensional images, both scientific as well as non scientific. camBIR is specially designed for training different kinds of Deep Convolutional Neural Network, including new Deep Learning architectures, such as ResNet, Inception-ResNet, NasNet, DenseNet…. It can be used to automate the classification, sort and rank of X-ray imagery such as microCT, GISAXS, GIWAXS, SAXS and WAXS.

Ushizima, Daniela↗

Radioactive Material Dynamics @ NSLS-II [Slides]

RMD @ NSLS-II helps pave the path to a DMMSC: Developing expertise in techniques and experimental methods for DMMSC science; Improving capabilities for models to become microstructurally aware; Workforce training and development; Help refine DMMSC scientific requirements; Complementary to DMMSC XFEL science (EDXD/EXAFS)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Physics-Informed Learning Machines for Multiscale and Multiphysics Problems (PHILMS) (Technical Report)

The research work at University of California Santa Barbara (UCSB) resulted in several new developments in the areas of scientific machine learning, numerical analysis, and practical methods for data-driven modeling, prediction, reductions, and simulation. Many of the projects were carried out in collaboration with members of the national laboratories at Sandia National Laboratories (SNL), Pacific Northwestern National Laboratories (PNNL), and other institutions. Results included developing new scientific machine learning methods, related theory and mathematical frameworks for analysis and training, data-driven numerical solvers, and related tools and software for scientific computation. During the support period, over 16+ papers were submitted for publication, and 4 open-source software packages were developed and released (available at http://atzberger.org/). In addition, 7+ students and 2 post-docs were mentored in collaboration with the laboratory staff for future careers in academia, government labs, and industry.

97 MATHEMATICS AND COMPUTING↗

Skylab and the Sun

Articles pertaining to the solar studies and the Skylab program are presented, with emphasis on the usefulness of the Apollo Telescope Mount (ATM) program. A description of Skylab objectives and key mission events is included along with articles about the sun. Skylab solar studies which are reported include these topics: ATM solar observatory, scientific instruments, crew operations and crew training, and the joint observing program. The Skylab associated solar programs are also reported.

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NASA high performance computing and communications program

The National Aeronautics and Space Administration's HPCC program is part of a new Presidential initiative aimed at producing a 1000-fold increase in supercomputing speed and a 100-fold improvement in available communications capability by 1997. As more advanced technologies are developed under the HPCC program, they will be used to solve NASA's 'Grand Challenge' problems, which include improving the design and simulation of advanced aerospace vehicles, allowing people at remote locations to communicate more effectively and share information, increasing scientist's abilities to model the Earth's climate and forecast global environmental trends, and improving the development of advanced spacecraft. NASA's HPCC program is organized into three projects which are unique to the agency's mission: the Computational Aerosciences (CAS) project, the Earth and Space Sciences (ESS) project, and the Remote Exploration and Experimentation (REE) project. An additional project, the Basic Research and Human Resources (BRHR) project exists to promote long term research in computer science and engineering and to increase the pool of trained personnel in a variety of scientific disciplines. This document presents an overview of the objectives and organization of these projects as well as summaries of individual research and development programs within each project.

Holcomb, Lee↗

NASA High Performance Computing and Communications program

The National Aeronautics and Space Administration's HPCC program is part of a new Presidential initiative aimed at producing a 1000-fold increase in supercomputing speed and a 1(X)-fold improvement in available communications capability by 1997. As more advanced technologies are developed under the HPCC program, they will be used to solve NASA's 'Grand Challenge' problems, which include improving the design and simulation of advanced aerospace vehicles, allowing people at remote locations to communicate more effectively and share information, increasing scientists' abilities to model the Earth's climate and forecast global environmental trends, and improving the development of advanced spacecraft. NASA's HPCC program is organized into three projects which are unique to the agency's mission: the Computational Aerosciences (CAS) project, the Earth and Space Sciences (ESS) project, and the Remote Exploration and Experimentation (REE) project. An additional project, the Basic Research and Human Resources (BRHR) project, exists to promote long term research in computer science and engineering and to increase the pool of trained personnel in a variety of scientific disciplines. This document presents an overview of the objectives and organization of these projects, as well as summaries of early accomplishments and the significance, status, and plans for individual research and development programs within each project. Areas of emphasis include benchmarking, testbeds, software and simulation methods.

Holcomb, Lee↗