Results for “machine learning and control” — Page 20

DOE OSTI2025

Free-Space Optical Channel Turbulence Prediction: A Machine Learning Approach

Channel turbulence is a formidable obstacle for freespace optical (FSO) communication. Anticipation of turbulence levels is highly important for mitigating disruptions but has not been demonstrated without dedicated, auxiliary hardware. We show that machine learning (ML) can be applied to raw FSO data streams to rapidly predict channel turbulence levels with no additional sensing hardware. FSO was conducted through a controlled channel in the lab under six distinct turbulence levels, and the efficacy of using ML to classify turbulence levels was examined. ML-based turbulence level classification was found to be > 98% accurate with multiple ML training parameters. Classification effectiveness was found to depend on the timescale of changes between turbulence levels but converges when turbulence stabilizes over about a one minute timescale.

Zobaer Islam, Md [School of Electrical and Compute↗

NASA NTRSDate not supplied

Earth Independent Medical Operations (EIMO) Datascope: Challenges and Potential Solutions

Data flows and storage/retrieval capacity are severely constrained during missions in space and challenges will become even greater during exploration class missions. There is a need for an artificial intelligence (AI)-based clinical decision support system (CDSS) to monitor and analyze data to provide real-time consultative support for crew medical officer (CMO) decision-making. EIMO is defined as the gradual transition of medical care and decision making from terrestrial to space-based assets, enabling support of astronaut health and performance and reducing overall mission risk. While a hallmark of this paradigm shift from low-earth orbit is that on-board care will increasingly become the responsibility of the astronauts for primary management and decision making, terrestrial assets will continue to be paramount in pre-mission screening and planning, as well as prevention, health maintenance and long-term care contingencies. New capabilities and systems that enable progressively more robust and resilient systems and crews will be necessary to reduce risk and increase probability of deep space exploration mission success. An aspiration for EIMO is to develop AI-enhanced solutions for analysis of crew health & performance data and to facilitate clinical decision support for autonomous medical operations. A “system of systems” approach is envisioned whereby EIMO will deploy AI-supported natural language processing and machine learning (ML) techniques to utilize embedded reference databases and real-time data streams [input vectors] from multiple data sources. Constituent input vectors may include environmental controls, countermeasures data, behavioral data, physiologic wearables, point-of-care laboratory tests, personalized medical records, inventory trade space risk assessments, COTS medical databases, and ground support inputs. An ideal AI capability would possess trained fusion algorithms to cross reference input vectors with medical ‘knowledge’ [cultivated database] to stratify relevant data streams for predictive and actionable capabilities. In addition, EIMO will feature mobility, in that it can be accessed and can push/pull data within and between multiple vehicles/habitats. Large amounts and variable sources of data can be leveraged to diagnose, inform treatment strategies, and potentially predict medical events and performance decrements. Inclusion of advanced training tools using extended reality will enable increasingly autonomous medical care to aid a CMO when ground support is unavailable or time-delayed beyond required action window, e.g., emergent medical situations. EIMO CDSS would require very large datasets to train pre-flight and significant amounts of data are needed to support ML via in-flight CDSS operations. An additional challenge will be to find sufficient data to train a model relevant to astronaut demographics. The rapid, accelerating evolution of this field creates a propitious solution space to leverage multi-modal AI through public-private partnership(s). The status of multi-modal AI systems today would preclude their use for long duration missions as they remain unreliable and are subject to “digital hallucinations” and other errors that could pose operational risk. A federated labs structure is being considered to test and optimize data flow from the multiple input vectors leading to field testing in suitable ground/flight analogs. Critical to the success of an EIMO CDSS will be integration and interoperability and success will be defined by a system that can serve as an in-flight medical consult for the CMO providing critical support during medical contingencies. Benefits to terrestrial medicine may be significant as an outflow of the EIMO medical system, particularly for remote areas and communities lacking significant infrastructure, personnel and resources.

J Lemery↗

NASA NTRS2024

Earth Independent Medical Operations (EIMO) Datascope: Challenges and Potential Solutions

Data flows and storage/retrieval capacity are severely constrained during missions in space and challenges will become even greater during exploration class missions. There is a need for an artificial intelligence (AI)-based clinical decision support system (CDSS) to monitor and analyze data to provide real-time consultative support for crew medical officer (CMO) decision-making. EIMO is defined as the gradual transition of medical care and decision making from terrestrial to space-based assets, enabling support of astronaut health and performance and reducing overall mission risk. While a hallmark of this paradigm shift from low-earth orbit is that on-board care will increasingly become the responsibility of the astronauts for primary management and decision making, terrestrial assets will continue to be paramount in pre-mission screening and planning, as well as prevention, health maintenance and long-term care contingencies. New capabilities and systems that enable progressively more robust and resilient systems and crews will be necessary to reduce risk and increase probability of deep space exploration mission success. An aspiration for EIMO is to develop AI-enhanced solutions for analysis of crew health & performance data and to facilitate clinical decision support for autonomous medical operations. A “system of systems” approach is envisioned whereby EIMO will deploy AI-supported natural language processing and machine learning (ML) techniques to utilize embedded reference databases and real-time data streams [input vectors] from multiple data sources. Constituent input vectors may include environmental controls, countermeasures data, behavioral data, physiologic wearables, point-of-care laboratory tests, personalized medical records, inventory trade space risk assessments, COTS medical databases, and ground support inputs. An ideal AI capability would possess trained fusion algorithms to cross reference input vectors with medical ‘knowledge’ [cultivated database] to stratify relevant data streams for predictive and actionable capabilities. In addition, EIMO will feature mobility, in that it can be accessed and can push/pull data within and between multiple vehicles/habitats. Large amounts and variable sources of data can be leveraged to diagnose, inform treatment strategies, and potentially predict medical events and performance decrements. Inclusion of advanced training tools using extended reality will enable increasingly autonomous medical care to aid a CMO when ground support is unavailable or time-delayed beyond required action window, e.g., emergent medical situations. EIMO CDSS would require very large datasets to train pre-flight and significant amounts of data are needed to support ML via in-flight CDSS operations. An additional challenge will be to find sufficient data to train a model relevant to astronaut demographics. The rapid, accelerating evolution of this field creates a propitious solution space to leverage multi-modal AI through public-private partnership(s). The status of multi-modal AI systems today would preclude their use for long duration missions as they remain unreliable and are subject to “digital hallucinations” and other errors that could pose operational risk. A federated labs structure is being considered to test and optimize data flow from the multiple input vectors leading to field testing in suitable ground/flight analogs. Critical to the success of an EIMO CDSS will be integration and interoperability and success will be defined by a system that can serve as an in-flight medical consult for the CMO providing critical support during medical contingencies. Benefits to terrestrial medicine may be significant as an outflow of the EIMO medical system, particularly for remote areas and communities lacking significant infrastructure, personnel and resources.

Medical Operations↗

DOE OSTI2024

Towards in-situ certification of additively manufactured parts: the vital roles of physics-based and data-driven models

Certifying additively manufactured (AM) parts in-situ at the completion of a build is an enticing prospect, as it can help reduce the high costs associated with post-build testing and evaluation. However, achieving this goal presents significant challenges that may keep it aspirational for the foreseeable future. Nonetheless, incremental progress can pave the way forward. A critical aspect of in-situ certification involves continuous quality checking due to the random nature of the AM process and the difficulties in detecting defects or anomalies once layers are built over. While real-time in-situ monitoring strategies assisted by machine learning (ML) play a pivotal role in auditing part quality, they must ideally be supported by real-time (or near real-time) adaptive process control enabled by ML-assisted decision-making. By analyzing in-situ monitoring data in real-time (or near real- time) to dynamically adjust manufacturing parameters, such intervention can ensure AM parts are built to meet stringent certification standards. This can be achieved virtually by using high-fidelity performance models for the physical testing and evaluation tasks. In this short editorial, we discuss the key contributions made by data-driven and physics-based models in providing intelligence to the monitoring and process control tasks underpinning in-situ certification and in the simulation of the build’s performance under test and service conditions. While our focus lies in metal AM, the concepts discussed here are also relevant to other AM processes.

: In-situ monitoring↗

DOE OSTI2024

Optical Control of Adaptive Nanoscale Domain Networks

Adaptive networks can sense and adjust to dynamic environments to optimize their performance. Understanding their nanoscale responses to external stimuli is essential for applications in nanodevices and neuromorphic computing. However, it is challenging to image such responses on the nanoscale with crystallographic sensitivity. Here, the evolution of nanodomain networks in (PbTiO 3 ) n /(SrTiO 3 ) n superlattices (SLs) is directly visualized in real space as the system adapts to ultrafast repetitive optical excitations that emulate controlled neural inputs. The adaptive response allows the system to explore a wealth of metastable states that are previously inaccessible. Their reconfiguration and competition are quantitatively measured by scanning x-ray nanodiffraction as a function of the number of applied pulses, in which crystallographic characteristics are quantitatively assessed by assorted diffraction patterns using unsupervised machine-learning methods. The corresponding domain boundaries and their connectivity are drastically altered by light, holding promise for light-programable nanocircuits in analogy to neuroplasticity. Phase-field simulations elucidate that the reconfiguration of the domain networks is a result of the interplay between photocarriers and transient lattice temperature. The demonstrated optical control scheme and the uncovered nanoscopic insights open opportunities for the remote control of adaptive nanoscale domain networks.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A hybrid neural architecture: Online attosecond x-ray characterization

The emergence of high-repetition-rate x-ray free-electron lasers (XFELs), such as SLAC’s LCLS-II, serves as our canonical example for autonomous controls that necessitate high-throughput diagnostics paired with streaming computational pipelines capable of single-shot analysis with extremely low latency. We present the deterministic characterization with an integrated parallelizable hybrid resolver architecture, a hybrid machine learning framework designed for fast, accurate analysis of XFEL diagnostics using angular streaking-based sinogram images. This architecture integrates convolutional neural networks and bidirectional long short-term memory models to denoise input, identify x-ray sub-spike features, and extract sub-spike relative delays with sub-30 attosecond temporal resolution. Deployed on low-latency hardware, it achieves over 10 kHz throughput with 168.3 μs inference latency, indicating scalability to 14 kHz with field-programmable gate array integration. By transforming regression tasks into classification problems and leveraging optimized error encoding, we achieve high precision with low-latency performance that is critical for real-time streaming event selection and experimental control feedback signals. This represents a key development in real-time control pipelines for next-generation autonomous science, generally, and high repetition-rate x-ray experiments in particular.

Accelerator Physics (physics.acc-ph)↗

NASA NTRS2015

IN718 Additive Manufacturing Properties and Influences

The results of tensile, fracture, and fatigue testing of IN718 coupons produced using the selective laser melting (SLM) additive manufacturing technique are presented. The data have been "sanitized" to remove the numerical values, although certain references to material standards are provided. This document provides some knowledge of the effect of variation of controlled build parameters used in the SLM process, a snapshot of the capabilities of SLM in industry at present, and shares some of the lessons learned along the way. For the build parameter characterization, the parameters were varied over a range that was centered about the machine manufacturer's recommended value, and in each case they were varied individually, although some co‐variance of those parameters would be expected. Tensile, fracture, and high‐cycle fatigue properties equivalent to wrought IN718 are achievable with SLM-produced IN718. Build and post‐build processes need to be determined and then controlled to established limits to accomplish this. It is recommended that a multi‐variable evaluation, e.g., design‐of experiment (DOE), of the build parameters be performed to better evaluate the co‐variance of the parameters.

Lambert, Dennis M.↗

NASA NTRS2004

A Decision-Theoretic Approach to Autonomous Planetary Rover Control

The report discusses the: Decentralized Control of Markov Decision Processes. Study the complexity of decentralized control of Markov decision processes, and develop algorithms for finding optimal control policies. Scheduling Contract Algorithms. Develop an optimal method for scheduling runs of a contract anytime algorithm (one that takes the deadline as input) in situations where the deadline is unknown, multiple problem instances must be solved, and a multi-processor machine is available. Planetary Rover Control as a Markov Decision Process.Use the Markov decision process framework to formalize and solve problems in planetary rover control. Adaptive Peer Selection. Use reinforcement learning to maximize the expected down-load speed for a client in a peer-to-peer file sharing system.

Zilberstein, Shlomo↗

DOE OSTI2024

Controlling reversible phase transitions in rare-earth nickelates for novel memory devices

Resistive switching in correlated complex oxides is lucrative for emerging applications in neuromorphic computing, and densely scaled non-volatile memory. Electrical conductance of such complex oxides can be controllable switched across multiple orders of magnitude by either (a) electroforming a conduction channel (e.g., in tungsten oxide), or (b) inducing Mott-Hubbard transition (e.g., in rare-earth nickelates)– both via controlled migration of defects (such as oxygen vacancies) under applied bias. Nevertheless, the promise of such defect-driven electronic transitions are far from realized due to a lack of fundamental understanding of the atomic-scale processes that underlie migration and spatiotemporal evolution of oxygen vacancies over nano-to-mesoscopic length/timescales under applied electric field. In this project, we employ a synergistic integration of density functional theory (DFT) calculations, ab initio/classical molecular dynamics (AIMD/CMD) simulations, machine learning (ML), precision synthesis, and multi-modal X-ray imaging experiments to address this knowledge gap. Such an integrated approach offers to elucidate the correlations between subtle structural distortion and oxidation states; treat localized charge carriers; describe defect/ion transport in the presence of electric field; and, in turn, greatly advance the current understanding of microstructural evolution in complex oxides under applied bias. The fundamental knowledge gained from this work will enable precise control over hierarchical defect structures and unravel new routes to manipulate resistance states in complex oxides. This, in turn, will accelerate design of novel devices with desired set of neural functionalities, and high-speed densely-scaled resistive random access memory technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Materials Characterization, Prediction and Control Project: Summary Report on Data Analytics Framework

This report summarizes the activities performed under the data analytics Vertex in the Materials Characterization, Prediction and Control Project funded under laboratory directed research and development at Pacific Northwest National Laboratory. The data analytics Vertex developed models for associating global or local process parameters, microstructural features, and performance properties of friction-stir-processed 316L stainless steel plates. Statistical, machine learning, and deep learning models, as well as generative artificial intelligence approaches, were used to develop the associations between the process-structure-property data streams. These associations formed the basis for predicting global properties of parts manufactured under different process envelopes, providing a basis for predicting performance using data driven as well as physics-informed and physics-constrained approaches. Additionally, the associations were used to predict local process parameters and microstructural features of the product, predictive relationships that have the potential to form the basis of a control framework that could eventually modulate a friction-stir process to maintain product quality.

316L stainless steel↗

DOE OSTI2025

Diffusion Model-Guided Inverse Design of Bimetallic Catalysts for Ammonia Decomposition

In the past decade, artificial intelligence and deep learning have played increasingly prominent roles in materials design and discovery. Among these, generative AI models, known for their ability to create unique and complex structures, have emerged as state-of-the-art tools for materials screening due to their high efficiency and low computational cost. In catalysis, one of the major challenges is identifying promising material candidates within an immense chemical space. This challenge can be addressed using generative approaches, such as diffusion-based inverse design models. In this study, we present a machine learning-guided workflow that employed a diffusion model for the inverse design of bimetallic alloy catalysts for low-carbon ammonia decomposition, a key reaction for ammonia emission control and sustainable hydrogen production. Catalyst candidates were evaluated using nitrogen adsorption energy as the key descriptor, inspired by multiscale modeling. The proposed workflow identified low-cost, environmentally friendly catalysts with excellent catalytic performance, which have been validated theoretically and experimentally. Our framework decoupled the generative and property-prediction components, enhancing both flexibility and accuracy in the catalytic material design process.

Adsorption↗

DOE OSTI2026

2D nanoconfinement distorts the solvation structure of hydroxide but not of hydronium

Understanding ion-specific behavior in nanoconfined water is essential for controlling charge transport and selectivity in two-dimensional membranes. Motivated by recent experiments revealing anomalous dielectric and transport behavior of water confined between hBN sheets, we use machine-learning-accelerated first-principles molecular dynamics to investigate the interfacial propensities of hydronium and hydroxide ions under similar confinement. We find that hydronium remains interfacial across all confinement regimes, whereas hydroxide shifts toward the interior as the environment becomes more bulk-like. This contrasting behavior reflects the combined influence of hydrogen bonding, interfacial water layering, and the polarization of hBN, which collectively stabilize hydronium at the surface while making hydroxide slightly more favorable within the structured interior. These findings expose an asymmetry in ion-surface coupling and establish a microscopic origin for hydronium’s enhanced interfacial affinity. The results provide mechanistic insight into ion partitioning in two-dimensional channels and highlight the collective structuring of confined water as a key determinant of interfacial ion thermodynamics.

organic↗

DOE OSTI2025

AutoEMX v1.

The invention consists in the full automation of compositional analysis of inorganic powder samples by scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS). The measurements and analysis are controlled via python-based software, Auto-SEMEDS. Auto-SEMEDS fully automates the SEM-EDS measurements, and analyses the collected data via the use of machine-learning (ML) algorithms, which have never been used before for such scope. Auto-SEMEDS enables the identification in fully-automated fashion of the individual material phases present in a powder sample. Similar technologies, such as commercial SEM-EDS software, can automatically classify particles based on their composition, but they have significant limitations. These solutions typically provide inaccurate composition measurements and struggle to identify single phases in lab samples, where phases are often closely intermixed. In contrast, Auto-SEMEDS achieves unprecedented accuracy in composition measurements of powder samples, and furthermore leverages machine learning algorithms to effectively discern intermixed phases. Notably, while previous studies have demonstrated accurate measurements on individual particles, Auto-SEMEDS stands out by successfully analyzing mixture of different phases, a capability that has not been reported in the literature until now.

Giunto, Andrea [Lawrence Berkeley National Laborat↗

DOE OSTI2025

AI-Driven Accelerated Inclusion Analysis for Energy Efficient Steelmaking (Final CRADA Report)

This was a collaborative effort between Lawrence Livermore National Security, LLC (LLNS) as manager and operator of Lawrence Livermore National Laboratory (LLNL) and ArcelorMittal USA Research LLC (“ArcelorMittal” as the Participant), to use scanning electron microscopy (SEM) images, computer vision and machine learning methods, and high-performance computing to accelerate the inclusion analysis process of liquid steel so that new methods can be used for near-real time process control on the shop floor.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Addressing Low-Cost Methane Sensor Calibration Shortcomings with Machine Learning

Quantifying methane emissions is essential for meeting near-term climate goals and is typically carried out using methane concentrations measured downwind of the source. One major source of methane that is important to observe and promptly remediate is fugitive emissions from oil and gas production sites but installing methane sensors at the thousands of sites within a production basin is expensive. In recent years, relatively inexpensive metal oxide sensors have been used to measure methane concentrations at production sites. Current methods used to calibrate metal oxide sensors have been shown to have significant shortcomings, resulting in limited confidence in methane concentrations generated by these sensors. To address this, we investigate using machine learning (ML) to generate a model that converts metal oxide sensor output to methane mixing ratios. To generate test data, two metal oxide sensors, TGS2600 and TGS2611, were collocated with a trace methane analyzer downwind of controlled methane releases. Over the duration of the measurements, the trace gas analyzer’s average methane mixing ratio was 2.40 ppm with a maximum of 147.6 ppm. The average calculated methane mixing ratios for the TGS2600 and TGS2611 using the ML algorithm were 2.42 ppm and 2.40 ppm, with maximum values of 117.5 ppm and 106.3 ppm, respectively. A comparison of histograms generated using the analyzer and metal oxide sensors mixing ratios shows overlap coefficients of 0.95 and 0.94 for the TGS2600 and TGS2611, respectively. Overall, our results showed there was a good agreement between the ML-derived metal oxide sensors’ mixing ratios and those generated using the more accurate trace gas analyzer. This suggests that the response of lower-cost sensors calibrated using ML could be used to generate mixing ratios with precision and accuracy comparable to higher priced trace methane analyzers. This would improve confidence in low-cost sensors’ response, reduce the cost of sensor deployment, and allow for timely and accurate tracking of methane emissions.

03 NATURAL GAS↗

DOE OSTI2024

Real-time tracking of structural evolution in 2D MXenes using theory-enhanced machine learning

In situ Electron Energy Loss Spectroscopy (EELS) combined with Transmission Electron Microscopy (TEM) has traditionally been pivotal for understanding how material processing choices affect local structure and composition. However, the ability to monitor and respond to ultrafast transient changes, now achievable with EELS and TEM, necessitates innovative analytical frameworks. Here, we introduce a machine learning (ML) framework tailored for the real-time assessment and characterization of in operando EELS Spectrum Images (EELS-SI). We focus on 2D MXenes as the sample material system, specifically targeting the understanding and control of their atomic-scale structural transformations that critically influence their electronic and optical properties. This approach requires fewer labeled training data points than typical deep learning classification methods. By integrating computationally generated structures of MXenes and experimental datasets into a unified latent space using Variational Autoencoders (VAE) in a unique training method, our framework accurately predicts structural evolutions at latencies pertinent to closed-loop processing within the TEM. This study presents a critical advancement in enabling automated, on-the-fly synthesis and characterization, significantly enhancing capabilities for materials discovery and the precision engineering of functional materials at the atomic scale.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Neural Network Potential Molecular Dynamics

Chemical processes at metal oxide−water interfaces are of central importance in geochemistry, biology, and energy technologies. A better understanding of these processes would allow us to make a significant step toward optimizing and controlling them, which could in turn lead to broader impacts. Computational modeling is indispensable to accomplishing this task because complexity and disorder often make it difficult to extract atomistic information from experiments. Balancing computational cost and accuracy, simulation schemes based on efficient machine learning representations of the potential energy surface (PES) predicted by ab initio calculations have become increasingly popular over the past decade. In particular, several studies have demonstrated the ability of machine learning models to accurately reproduce the complex ab initio PESs of aqueous oxide interfaces, allowing simulations of systems and processes that are not accessible with ab initio methods. In this Account, we review our recent efforts to understand adsorption processes and reactions at aqueous oxide interfaces using deep potential molecular dynamics (DPMD), a simulation scheme employing deep neural networks (DNNs), which has proven to be quite successful in accurately describing many different systems in the condensed phase. After summarizing the DPMD methodology, we first review our work on the acid−base chemistry of oxide surfaces in contact with water, a fundamental characteristic that controls proton transfer and surface charge at the interface. We focus on the aqueous interface of rutile IrO 2 , an oxide material thus far considered the best catalyst for the oxygen evolution reaction (OER). We show that this interface is characterized by a large fraction of dissociated water and a strong Brønsted acidity of the surface sites, in good agreement with the experimentally measured value of the point of zero proton charge. In our second example, we investigate how the adsorption of organic species from ambient air or water affects the structure and wettability of the aqueous interfaces of TiO 2 , a prototypical photocatalytic material. This is a question that is relevant to understanding the UV-induced hydrophilicity of TiO 2 surfaces, a property at the basis of self-cleaning windows and related applications. Specifically focusing on formic and acetic acids, the two most common atmospheric organic acids, our simulations reveal that these acids control the wettability of TiO 2 largely through acid−base chemistry at the interface rather than chemisorption on the oxide surface, a finding that could help improve the design of self-cleaning surfaces and photocatalytic devices. Finally, we review our recent study of methanol at TiO 2 −water interfaces, a system whose interest is largely motivated by the role of methanol in enhancing photocatalytic hydrogen evolution on TiO 2 . Our simulations provide mechanistic insights into the coupled roles of the organic adsorbate and water at the TiO 2 interface, with implications for how methanol enhances the activity of H 2 evolution.

adsorption↗

DOE OSTI2024

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Understanding how a macromolecule’s primary sequence governs its conformational landscape is crucial for elucidating its function, yet these design principles are still emerging for macromolecules with intrinsic disorder. Herein, we introduce a high-throughput workflow that implements a practical colorimetric conformational assay, introduces a semi-automated sequencing protocol using matrix-assisted laser desorption/ionization and tandem mass spectrometry (MALDI-MS/MS), and develops a generalizable sequence-structure algorithm. Using a model system of 20mer peptidomimetics containing polar glycine and hydrophobic N-butylglycine residues, we identified nine classifications of conformational disorder and isolated 122 unique sequences across varied compositions and conformations. Conformational distributions of three compositionally identical library sequences were corroborated through atomistic simulations and ion mobility spectrometry coupled with liquid chromatography. A data-driven strategy was developed using existing sequence variables and data-derived “motifs” to inform a machine-learning algorithm toward conformation prediction. Here, this multifaceted approach enhances our understanding of sequence-conformation relationships and offers a powerful tool for accelerating the discovery of materials with conformational control.

data-driven analysis↗