Development of Machine Learned Interatomic Potentials for Modeling the Effect of Mixed Material Layers on Hydrogen Retention
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Abstract not provided.
AGU 2021 Fall Meeting, Virtual, December 13-17, 2021.
FY22 Tritium Science Technical Exchange, Richland, WA, September 27-28, 2022
Over the past decade, academic research on advanced controls has slowly transitioned into new software platforms, giving rise to various companies developing and deploying these innovative products, including solutions for light commercial HVAC systems. However, the current workforce remains widely unprepared to install, maintain and operate these systems, particularly complex software-based control platforms, as most workforce training programs still focus on traditional building automation for large commercial buildings. This paper presents the development and piloting of curriculum for three key types of professionals: ● Technicians (trade-level): installing and maintaining modern high-performance HVAC systems and controls ● Programmers (undergrad-level): developing and implementing advanced controls ● Engineers and energy professionals (undergrad/grad-level): managing and evaluating system performance We share details of the material developed including training videos, open-source software, instruction manuals. We also present the results of a pilot implementation of the training materials with real students.
Waste plastics have recently received significant attention as the issue of waste generation continues to increase. Thermal conversion processes, such as pyrolysis and gasification, are attractive potential technologies for utilizing waste plastics and reducing overall waste generation. Efficient utilization of plastics requires a detailed understanding of the conversion process such as pyrolysis and gasification. However, a mechanistic understanding of these processes lead to large and complex kinetic schemes that are not suited for large-scale and long-time simulation methods. Currently, most modeling approaches for pyrolysis and gasification rely on globally lumped, simplified kinetic schemes that provide results that are classified by their product type and not individual species, which limit the level of fidelity achieved via modeling. A machine learning (ML) model has been developed for the primary reactions of high-density polyethylene (HDPE) in an attempt to increase computational efficiency while still maintaining a high level of detail and accuracy. The ML model is trained on a detailed reaction mechanism containing 42 total species and 737 chemical reactions. A DeepONet branch and trunk architecture was adopted to train the model using time-steps relevant to computational fluid dynamics simulations. The ML used physics-informed loss functions to ensure mass conservation. The surrogate model has been deployed in simple MFiX CFD simulations, single particle and an experimental drop tube reactor, and has shown promising performance compared to the original scheme.
Abstract The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable to leverage the plethora of data available as they require that each dataset be generated using the same QM method. Taking machine learning interatomic potentials (MLIPs) as an example, we show that meta-learning techniques, a recent advancement from the machine learning community, can be used to fit multiple levels of QM theory in the same training process. Meta-learning changes the training procedure to learn a representation that can be easily re-trained to new tasks with small amounts of data. We then demonstrate that meta-learning enables simultaneously training to multiple large organic molecule datasets. As a proof of concept, we examine the performance of a MLIP refit to a small drug-like molecule and show that pre-training potentials to multiple levels of theory with meta-learning improves performance. This difference in performance can be seen both in the reduced error and in the improved smoothness of the potential energy surface produced. We therefore show that meta-learning can utilize existing datasets with inconsistent QM levels of theory to produce models that are better at specializing to new datasets. This opens new routes for creating pre-trained, foundation models for interatomic potentials.
We develop a rapidly converging algorithm for stabilizing a large channel-count diffractive optical coherent beam combination. An 81-beam combiner is controlled by a novel, machine-learning based, iterative method to correct the optical phases, operating on an experimentally calibrated numerical model. A neural-network is trained to detect phase errors based on interference pattern recognition of uncombined beams adjacent to the combined one. Due to the non-uniqueness of solutions in the full space of possible phases, the network is trained within a limited phase perturbation/error range. This also reduces the number of samples needed for training. Simulations have proven that the network can converge in one step for small phase perturbations. When the trained neural-network is applied to a realistic case of 360 degree full range, an iterative scheme exploits random walking at the beginning, with the accuracy of prediction on phase feedback direction, to allow the neural-network to step into the training range for fast convergence. This neural-network-based iterative method of phase detection works tens of times faster than the commonly used stochastic parallel gradient descent approach (SPGD) using a single-detector and random dither when both are tested with random phase perturbations.
The quality of a data-driven model is heavily dependent on the quality of data. Data from building operation often have data bias problems, which means that the data sample is collected in a way that some members of the intended data population are less likely to be included than others. Data-driven energy forecasting models built on such data hence are biased and could lead to large forecasting errors. Active learning—an effective method to defying data bias—is rarely studied or applied in the area of data-driven building energy forecasting modeling. This paper attempts to fill this gap and explores the application of active learning in data-driven building energy forecasting. The developed strategy in this paper efficiently generate informative training data within a time budget and uses block design to passively consider weather disturbances. The developed active learning strategy is applied and evaluated in both virtual and real-building testbeds against traditional data-driven methods. Via these virtual and real-building evaluation cases, we have demonstrated that the data bias problem typically exists in building operation data is resolved by applying the developed active learning strategy. Furthermore, building energy forecasting models trained from data generated from the active learning strategy have shown improved performances in both model accuracy and model extendibility perspectives. The effectiveness of the block design module is also validated to effectively consider the impact of weather conditions on active learning design.
This study developed machine learning models using a dataset consisting of 963 entries with 24 variables both numerical and categorical to predict H2 production of plastic waste and biomass gasification. The models were utilized to optimize feedstock and process conditions through genetic algorithm to maximize hydrogen production.
This document reports the development of the Wholesale Electricity Analysis via Simulation and Learning Experiments (WEASLE) platform and the pilot competition that was conducted to test the platform. Due to the increasing reliance on variable renewable energy resources for bulk power, the pilot competition, called the Energy Storage Participation Algorithm Competition (ESPA-Comp), was used to test the effect of various market designs on storage utilization and market efficiency. Basic details of the platform are provided, including an overview of the market clearing engine, the battery dispatch and degradation models, electric grid topology and resource mix, and software architecture. Two market designs were tested: a two-settlement market analogous to typical ISO design today, and a multi-settlement market that allows additional forward-trading periods during the real-time market. Results from the pilot competition show that the storage bidding problem is nontrivial and is well suited for future challenges. We find that: 1) all four teams utilized different approaches to the bidding problem, 2) different methodological approaches led to substantially different offer behaviors, 3) resource profits are clustered by team and methodological approach, 4) simulated offers reduced market surplus by about 0.5%, 5) substantially different prices between two-settlement and multi-settlement markets albeit minimal difference in overall market surplus.
ABSTRACT We develop a new machine learning algorithm, via machinae, to identify cold stellar streams in data from the Gaia telescope. via machinae is based on ANODE, a general method that uses conditional density estimation and sideband interpolation to detect local overdensities in the data in a model agnostic way. By applying ANODE to the positions, proper motions, and photometry of stars observed by Gaia, via machinae obtains a collection of those stars deemed most likely to belong to a stellar stream. We further apply an automated line-finding method based on the Hough transform to search for line-like features in patches of the sky. In this paper, we describe the via machinae algorithm in detail and demonstrate our approach on the prominent stream GD-1. Though some parts of the algorithm are tuned to increase sensitivity to cold streams, the via machinae technique itself does not rely on astrophysical assumptions, such as the potential of the Milky Way or stellar isochrones. This flexibility suggests that it may have further applications in identifying other anomalous structures within the Gaia data set, for example debris flow and globular clusters.