Membrane separations of f-block elements utilizing rhamnolipid-based chelants. A joint experimental and computational investigation.
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Membranes, rare earth elements, rare earth oxides,↗
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Results for “experimental learning”
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A machine learning Automated Recommendation Tool for synthetic biology
Abstract Synthetic biology allows us to bioengineer cells to synthesize novel valuable molecules such as renewable biofuels or anticancer drugs. However, traditional synthetic biology approaches involve ad-hoc engineering practices, which lead to long development times. Here, we present the Automated Recommendation Tool (ART), a tool that leverages machine learning and probabilistic modeling techniques to guide synthetic biology in a systematic fashion, without the need for a full mechanistic understanding of the biological system. Using sampling-based optimization, ART provides a set of recommended strains to be built in the next engineering cycle, alongside probabilistic predictions of their production levels. We demonstrate the capabilities of ART on simulated data sets, as well as experimental data from real metabolic engineering projects producing renewable biofuels, hoppy flavored beer without hops, fatty acids, and tryptophan. Finally, we discuss the limitations of this approach, and the practical consequences of the underlying assumptions failing.
59 BASIC BIOLOGICAL SCIENCES↗
Hubbard-corrected oxide formation enthalpies without adjustable parameters
A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of d-electron localization in oxides are treated within the DFT+U approach with site-dependent, first-principles Hubbard U-parameters obtained from linear response theory, and delocalized states in the metallic phases are treated without Hubbard corrections. Comparison of relative stabilities of these differently treated phases is enabled by a local d-electron density matrix-dependent model, which was found by genetic programming against experimental reference formation enthalpies. This mathematically simple model does not explicitly depend on the Hubbard-corrected ionic species and is shown to reproduce the heats of formation of the Mott insulators Ca 2 RuO 4 and Y 2 Ru 2 O 7 within ~3% of experimental results, where the experimental training data did not contain Ru oxides. This newly developed method thus absolves from the need for element-specific corrections fitted to experiments in existing Hubbard-corrected approaches to the prediction of reaction energies of transition metal oxides and metals. The absence of fitting parameters opens up here the possibility to predict relative thermodynamic stabilities and reaction energies involving d-states of varying degree of localization at transition metal oxide interfaces and defects, where site-dependent U-parameters will be particularly important and devising a fitting scheme against experimental data with predictive power would be exceedingly difficult.
transition metal oxides↗
Frontiers in the Simulation of Dislocations
Dislocations play a vital role in the mechanical behavior of crystalline materials during deformation. To capture dislocation phenomena across all relevant scales, a multiscale modeling framework of plasticity has emerged, with the goal of reaching a quantitative understanding of microstructure–property relations, for instance, to predict the strength and toughness of metals and alloys for engineering applications. This review describes the state of the art of the major dislocation modeling techniques, and then discusses how recent progress can be leveraged to advance the frontiers in simulations of dislocations. Furthermore, the frontiers of dislocation modeling include opportunities to establish quantitative connections between the scales, validate models against experiments, and use data science methods (e.g., machine learning) to gain an understanding of and enhance the current predictive capabilities.
36 MATERIALS SCIENCE↗
Neural network-based classification and regression of magnetohydrodynamic modes in tokamaks
We present a machine learning-based magnetohydrodynamic (MHD) classifier and regressor that utilizes real or complex-valued 3D magnetic sensor array data to determine neoclassical tearing mode (NTM) onset times in tokamaks with millisecond accuracy. The input dataset consists of poloidal profiles of complex Fourier amplitudes with an n = 1 toroidal mode number from 144 human-labeled ITER Baseline Scenario discharges in the DIII-D tokamak, spanning both tearing-dominated and sawtooth-dominated regimes. Since m, n = 2,1 NTMs frequently emerge alongside sawteeth at the same frequency in this scenario, the focus is on isolating the m = 1 and m = 2 components of the n = 1 MHD mode near the tearing onset. To improve model regularization and prediction stability, singular value decomposition was applied to balance the sawtooth and tearing datasets. The enriched datasets facilitated training neural networks that learn the key distinguishing features of sawtooth and tearing modes in the poloidal profiles of their magnetic amplitude and phase. When the modes occur independently, the networks achieve perfect classification due to the modes’ distinct characteristics and low measurement noise. In the more experimentally relevant case where both modes coexist, the networks maintain exceptional performance across key metrics. Tests on synthetic data with known ground truth demonstrate the superior accuracy of the neural network trained on complex-valued input compared to models using real amplitude, phase, or pseudo-complex data, achieving both a mean time delay and standard deviation below 1 ms. Notably, standard linear regression methods fitting the dominant singular modes to the data closely match the neural network’s performance. Applying these methods across a broad range of H-mode scenarios will enable future studies to systematically identify dominant NTM triggers as scenario-specific variables, paving the way for more effective tearing mode avoidance strategies in future fusion reactor designs.
machine learning↗
Combined Data and Deep Learning Model Uncertainties: An Application to the Measurement of Solid Fuel Regression Rate
In complex physical process characterization, such as the measurement of the regression rate for solid hybrid rocket fuels, where both the observation data and the model used have uncertainties originating from multiple sources, combining these in a systematic way for quantities of interest (QoI) remains a challenge. In this paper, we present a forward propagation uncertainty quantification (UQ) process to produce a probabilistic distribution for the observed regression rate r. We characterized two input data uncertainty sources from the experiment (the distortion from the camera U c and the non-zero-angle fuel placement U Y ), the prediction and model form uncertainty from the deep neural network (U m ), as well as the variability from the manually segmented images used for training it (U s ). Here, we conducted seven case studies on combinations of these uncertainty sources with the model form uncertainty. The main contribution of this paper is the investigation and inclusion of the experimental image data uncertainties involved, and how to include them in a workflow when the QoI is the result of multiple sequential processes.
42 ENGINEERING↗
Tailoring Molecular Space to Navigate Phase Complexity in Cs-Based Quasi-2D Perovskites via Gated-Gaussian-Driven High-Throughput Discovery
Cesium-based quasi-2D halide perovskites (HPs) offer promising functionalities and low-temperature manufacturability, suited to stable tandem photovoltaics. However, the chemical interplays between the molecular spacers and the inorganic building blocks during crystallization cause substantial phase complexities in the resulting matrices. To successfully optimize and implement the quasi-2D HP functionalities, a systematic understanding of spacer chemistry, along with the seamless navigation of the inherently discrete molecular space, is necessary. Herein, by utilizing high-throughput automated experimentation, the phase complexities in the molecular space of quasi-2D HPs are explored, thus identifying the chemical roles of the spacer cations on the synthesis and functionalities of the complex materials. Furthermore, a novel active machine learning algorithm leveraging a two-stage decision-making process, called gated Gaussian process Bayesian optimization is introduced, to navigate the discrete ternary chemical space defined with two distinctive spacer molecules. Through simultaneous optimization of photoluminescence intensity and stability that “tailors” the chemistry in the molecular space, a ternary-compositional quasi-2D HP film realizing excellent optoelectronic functionalities is demonstrated. Finally, this work not only provides a pathway for the rational and bespoke design of complex HP materials but also sets the stage for accelerated materials discovery in other multifunctional systems.
36 MATERIALS SCIENCE↗
Computational methods in solution-based plastics purification
Plastic waste can be recycled into resins with near-virgin properties by solution-based purification processes that selectively dissolve polymers, remove contaminants, or detach printing residues. Here, in this review, we examine computational methods for predicting the behavior governing solution-based plastic purification, motivated by the vast polymer–solvent–contaminant compositional space. We discuss thermodynamic and machine learning methods for predicting polymer–solvent and polymer–contaminant interaction and review physics-based molecular dynamics simulations that resolve molecular-scale phenomena within polymer matrices inaccessible to screening methods. We highlight how these methods have informed experimental design for dissolution-based recycling and solvent-based contaminant removal. Finally, we discuss the prospective role of agentic AI in integrating these computational tools with real-time sorting data to adapt purification conditions to the compositional variability of real post-consumer feedstocks. This review charts a path toward computationally guided solution-based purification workflows that can respond to the complexity inherent in plastic waste streams.
Altamimi, Ali [Univ. of Wisconsin, Madison, WI (Un↗
An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li7P3S11
Lithium metal batteries offer superior volumetric and gravimetric specific capacities compared to those based on traditional graphite anodes. Although advancements in solid-state electrolytes address safety concerns, challenges remain, particularly regarding interphase formation in lithium metal anodes. This work presents a computational framework based on high-throughput first-principles density functional theory and machine-learning interatomic potentials (MLIPs) including automated iterative, active learning to enable robust computational exploration of interphase formation between lithium metal anodes and an inorganic solid-state electrolyte. As a demonstration, we apply the framework to a Li/Li7P3S11 interface and find that it accurately identifies the experimentally observed, thermodynamically stable interphase products as well as their overall spatial arrangement within a heterogeneous, amorphous layered structure, with Li2S domains of nanocrystallinity. Our simulations show two stages, a fast and slow diffusion reaction regime, that corroborate the relative phase formation rate of Li x P, Li2S, and Li3P. Using the Onsager transport theory, we capture time-dependent ionic diffusion within the reacting interface, including cross-correlation effects. We found that cross-correlation effects between Li-P and P-S ionic motion significantly influence P-ion diffusion, making it highly sensitive to the local environment and potentially leading to "kinetic trapping" of Li-P phases. The passivation of the interface is shown as the ionic fluxes all approach zero, effectively halting interphase growth.
Diffusion↗
MAD: Self-Supervised Masked Anomaly Detection Task for Multivariate Time Series
In this paper, we introduce Masked Anomaly Detection (MAD), a general self-supervised learning task for multivariate time series anomaly detection. With the increasing availability of sensor data from industrial systems, being able to detecting anomalies from streams of multivariate time series data is of significant importance. Given the scarcity of anomalies in real-world applications, the majority of literature has been focusing on modeling normality. The learned normal representations can empower anomaly detection as the model has learned to capture certain key underlying data regularities. A typical formulation is to learn a predictive model, i.e., use a window of time series data to predict future data values. In this paper, we propose an alternative self-supervised learning task. By randomly masking a portion of the inputs and training a model to estimate them using the remaining ones, MAD is an improvement over the traditional left-to-right next step prediction (NSP) task. Our experimental results demonstrate that MAD can achieve better anomaly detection rates over traditional NSP approaches when using exactly the same neural network (NN) base models, and can be modified to run as fast as NSP models during test time on the same hardware, thus making it an ideal upgrade for many existing NSP-based NN anomaly detection models.
97 MATHEMATICS AND COMPUTING↗
Online Dynamic Cyber-Attack Diagnosis in Power Electronics Systems Based on Few-Shot Learning
With increasing exposure to software-based sensing and control, power electronics systems are facing higher risks of cyber-physical attacks. To ensure system stability and minimize potential economic losses, it is critical to monitor the operating states and detect those attacks at the early stage. However, anomaly detection and diagnosis of attacks are still challenging, especially when labeled anomaly data is difficult or even infeasible to obtain. To overcome this problem, we propose a Few-Shot Learning (FSL) based approach for cyber-attack diagnosis leveraging the waveform data. To the best of our knowledge, this work is the first attempt at leveraging FSL for cyber-attack diagnosis in power electronics systems. Extensive experimental results demonstrate that our proposed approach can achieve comparable diagnosis accuracy with the state-of-the-art data-driven methods using less than 0.04% of the training samples.
Li, Qi↗
On the Generalizability of Time-of-Flight Convolutional Neural Networks for Noninvasive Acoustic Measurements
Bulk wave acoustic time-of-flight (ToF) measurements in pipes and closed containers can be hindered by guided waves with similar arrival times propagating in the container wall, especially when a low excitation frequency is used to mitigate sound attenuation from the material. Convolutional neural networks (CNNs) have emerged as a new paradigm for obtaining accurate ToF in non-destructive evaluation (NDE) and have been demonstrated for such complicated conditions. However, the generalizability of ToF-CNNs has not been investigated. In this work, we analyze the generalizability of the ToF-CNN for broader applications, given limited training data. We first investigate the CNN performance with respect to training dataset size and different training data and test data parameters (container dimensions and material properties). Furthermore, we perform a series of tests to understand the distribution of data parameters that need to be incorporated in training for enhanced model generalizability. This is investigated by training the model on a set of small- and large-container datasets regardless of the test data. We observe that the quantity of data partitioned for training must be of a good representation of the entire sets and sufficient to span through the input space. The result of the network also shows that the learning model with the training data on small containers delivers a sufficiently stable result on different feature interactions compared to the learning model with the training data on large containers. To check the robustness of the model, we tested the trained model to predict the ToF of different sound speed mediums, which shows excellent accuracy. Furthermore, to mimic real experimental scenarios, data are augmented by adding noise. We envision that the proposed approach will extend the applications of CNNs for ToF prediction in a broader range.
47 OTHER INSTRUMENTATION↗
Experimenters' reference based upon Skylab experiment management
The methods and techniques for experiment development and integration that evolved during the Skylab Program are described to facilitate transferring this experience to experimenters in future manned space programs. Management responsibilities and the sequential process of experiment evolution from initial concept through definition, development, integration, operation and postflight analysis are outlined and amplified, as appropriate. Emphasis is placed on specific lessons learned on Skylab that are worthy of consideration by future programs.
Source record↗
Predictive Caching Using the TDAG Algorithm
We describe how the TDAG algorithm for learning to predict symbol sequences can be used to design a predictive cache store. A model of a two-level mass storage system is developed and used to calculate the performance of the cache under various conditions. Experimental simulations provide good confirmation of the model.
Laird, Philip↗
Performance Data Gathering and Representation from Fixed-Size Statistical Data
The two commonly-used performance data types in the super-computing community, statistics and event traces, are discussed and compared. Statistical data are much more compact but lack the probative power event traces offer. Event traces, on the other hand, are unbounded and can easily fill up the entire file system during program execution. In this paper, we propose an innovative methodology for performance data gathering and representation that offers a middle ground. Two basic ideas are employed: the use of averages to replace recording data for each instance and 'formulae' to represent sequences associated with communication and control flow. The user can trade off tracing overhead, trace data size with data quality incrementally. In other words, the user will be able to limit the amount of trace data collected and, at the same time, carry out some of the analysis event traces offer using space-time views. With the help of a few simple examples, we illustrate the use of these techniques in performance tuning and compare the quality of the traces we collected with event traces. We found that the trace files thus obtained are, indeed, small, bounded and predictable before program execution, and that the quality of the space-time views generated from these statistical data are excellent. Furthermore, experimental results showed that the formulae proposed were able to capture all the sequences associated with 11 of the 15 applications tested. The performance of the formulae can be incrementally improved by allocating more memory at runtime to learn longer sequences.
Yan, Jerry C.↗
End-to-End Workflow for Machine-Learning-Based Qubit Readout With QICK and hls4ml
In this article, we present an end-to-end workflow for superconducting qubit readout that embeds codesigned neural networks into the quantum instrumentation control kit (QICK). Capitalizing on the custom firmware and software of the QICK platform, which is built on Xilinx radiofrequency system-on-chip field-programmable gate arrays (FPGAs), we aim to leverage machine learning (ML) to address critical challenges in qubit readout accuracy and scalability. The workflow utilizes the hls4ml package and employs quantization-aware training to translate ML models into hardware-efficient FPGA implementations via user-friendly Python application programming interfaces. We experimentally demonstrate the design, optimization, and integration of an ML algorithm for single transmon qubit readout, achieving 96% single-shot fidelity with a latency of 32.25 ns and less than 16% FPGA lookup table resource utilization. Our results offer the community an accessible workflow to advance ML-driven readout and adaptive control in quantum information processing applications.
42 ENGINEERING↗
Knowledge Graph of RB-Tnseq Data from Fitness Browser (KP-DP1)
Motivation: Predicting microbial gene fitness across environmental conditions remains a central challenge for predictive phenomics and autonomous experimentation. Fitness assays generate large volumes of genotype–phenotype measurements difficult to integrate with experimental metadata and biological function in a form that supports mechanistic reasoning. Knowledge graphs offer a semantic framework for unifying modalities and enabling context-aware inference. Results: We build GIMME (Graph Inference for Microbial Metabolism Exploration), a semantically grounded knowledge graph that unifies gene fitness measurements spanning 10 Pseudomonas species with experimental metadata and biological context. Media are decomposed into chemical components and experiments carry structured links to natural-language descriptions. The resulting graph supports two inference modes: (1) symbolic graph traversal to surface candidate gene–environment and gene–chemical associations, and (2) learned inference using heterogeneous graph neural networks that propagate information across neighborhoods. We formulate link regression over (gene, media, experiment) triplets, combining learned gene embeddings with pretrained LLM sourced text embeddings of node descriptions to predict gene fitness. We then augment a baseline MLP with an auxiliary message-passing encoder (GraphSAGE/GAT) that propagates information over gene–protein–function and media–chemical subgraphs, and fuse the two pathways with a gated residual connection. This approach produces strong agreement with held-out fitness measurements (GraphSAGE Pearson r 0.74) while also highlighting inference challenges in extreme-fitness regimes. We aggregate GAT edge-attention weights by relation type and layer to estimate which biological and environmental relations most influence fitness predictions. Conclusion: This work explores using knowledge graphs as “context graphs” for microbial phenotype prediction. They provide a rich substrate which enables explainable retrieval of supporting evidence, and provides a natural bridge to autonomous workflows that prioritize the next experiment.
59 BASIC BIOLOGICAL SCIENCES↗
Nuclear microreactor transient and load-following control with deep reinforcement learning
The economic feasibility of nuclear microreactors will depend on minimizing operating costs through advancements in autonomous control, especially when these microreactors are operating alongside other types of energy systems (e.g., renewable energy). This study explores the application of deep reinforcement learning (RL) for real-time drum control in microreactors, exploring performance in regard to load-following scenarios. By leveraging a point kinetics model with thermal and xenon feedback, we first establish a baseline using a single-output RL agent, then compare it against a traditional proportional–integral–derivative (PID) controller. This study demonstrates that RL controllers, including both single- and multi-agent RL (MARL) frameworks, can achieve similar or even superior load-following performance as traditional PID control across a range of load-following scenarios. In short transients, the RL agent was able to reduce the tracking error rate in comparison to PID by one half to one third. Over extended 300-minute load-following scenarios in which xenon feedback becomes a dominant factor, PID maintained better accuracy, but RL still remained within a 1% error margin despite being trained only on short-duration scenarios. This highlights RL’s strong ability to generalize and extrapolate to longer, more complex transients, affording substantial reductions in training costs and reduced overfitting. Furthermore, when control was extended to multiple drums, MARL enabled independent drum control as well as maintained reactor symmetry constraints without sacrificing performance---an objective that standard single-agent RL could not learn. We also found that, as increasing levels of Gaussian noise were added to the power measurements, the RL controllers were able to maintain lower error rates than PID, and to do so with at least 10% and upwards of 150% less control effort. These findings illustrate RL's potential for autonomous nuclear reactor control, laying the groundwork for future integration into high-fidelity simulations and experimental validation efforts.
22 - GENERAL STUDIES OF NUCLEAR REACTORS↗