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At least 289 records · Page 16

Tracking Blade Tip Vortices for Numerical Flow Simulations of Hovering Rotorcraft

Blade tip vortices generated by a helicopter rotor blade are a major source of rotor noise and airframe vibration. This occurs when a vortex passes closely by, and interacts with, a rotor blade. The accurate prediction of Blade Vortex Interaction (BVI) continues to be a challenge for Computational Fluid Dynamics (CFD). Though considerable research has been devoted to BVI noise reduction and experimental techniques for measuring the blade tip vortices in a wind tunnel, there are only a handful of post-processing tools available for extracting vortex core lines from CFD simulation data. In order to calculate the vortex core radius, most of these tools require the user to manually select a vortex core to perform the calculation. Furthermore, none of them provide the capability to track the growth of a vortex core, which is a measure of how quickly the vortex diffuses over time. This paper introduces an automated approach for tracking the core growth of a blade tip vortex from CFD simulations of rotorcraft in hover. The proposed approach offers an effective method for the quantification and visualization of blade tip vortices in helicopter rotor wakes. Keywords: vortex core, feature extraction, CFD, numerical flow visualization

Numerical↗

Analysis of Texture Using the Fractal Model

Properties such as the fractal dimension (FD) can be used for feature extraction and classification of regions within an image. The FD measures the degree of roughness of a surface, so this number is used to characterize a particular region, in order to differentiate it from another. There are two basic approaches discussed in the literature to measure FD: the blanket method, and the box counting method. Both attempt to measure FD by estimating the change in surface area with respect to the change in resolution. We tested both methods but box counting resulted computationally faster and gave better results. Differential Box Counting (DBC) was used to segment a collage containing three textures. The FD is independent of directionality and brightness so five features were used derived from the original image to account for directionality and gray level biases. FD can not be measured on a point, so we use a window that slides across the image giving values of FD to the pixel on the center of the window. Windowing blurs the boundaries of adjacent classes, so an edge-preserving, feature-smoothing algorithm is used to improve classification within segments and to make the boundaries sharper. Segmentation using DBC was 90.8910 accurate.

Navas, William↗

DISTEMA: distance map-based estimation of single protein model accuracy with attentive 2D convolutional neural network

Abstract Background Estimation of the accuracy (quality) of protein structural models is important for both prediction and use of protein structural models. Deep learning methods have been used to integrate protein structure features to predict the quality of protein models. Inter-residue distances are key information for predicting protein’s tertiary structures and therefore have good potentials to predict the quality of protein structural models. However, few methods have been developed to fully take advantage of predicted inter-residue distance maps to estimate the accuracy of a single protein structural model. Result We developed an attentive 2D convolutional neural network (CNN) with channel-wise attention to take only a raw difference map between the inter-residue distance map calculated from a single protein model and the distance map predicted from the protein sequence as input to predict the quality of the model. The network comprises multiple convolutional layers, batch normalization layers, dense layers, and Squeeze-and-Excitation blocks with attention to automatically extract features relevant to protein model quality from the raw input without using any expert-curated features. We evaluated DISTEMA’s capability of selecting the best models for CASP13 targets in terms of ranking loss of GDT-TS score. The ranking loss of DISTEMA is 0.079, lower than several state-of-the-art single-model quality assessment methods. Conclusion This work demonstrates that using raw inter-residue distance information with deep learning can predict the quality of protein structural models reasonably well. DISTEMA is freely at https://github.com/jianlin-cheng/DISTEMA

59 BASIC BIOLOGICAL SCIENCES↗

Development of a Multi-Sensor Data Science System Used for Signature Development on Solvent Extraction Processes in support of safeguards- an overview

A new nuclear fuel cycle test bed is being built at Idaho National Laboratory to support the purification of special nuclear material recovered from used fuel. The test bed provides an opportunity to research process flow and the application of computational tools in solvent extraction processes. A deeper understanding of process and equipment behavior coupled with real time data collection can indicate whether a process failure is accidental or purposeful. The goal of this project is to develop a system that utilizes non-traditional measurement sources such as vibration, acoustics, current, light, flow, and temperature in conjunction with data-based, machine learning techniques that will allow for signal discovery. This multi-sensor data can support the development of safeguards by design and security by design measures for such a facility. Additionally, it can aid in early detection and identification of removed materials indicating diversion, which is essential for initiating material recovery and actor identification. This overview encompasses the current research and testing of sensors to develop a spectrum of process signatures. To be followed by planned experiments aimed to characterize said signatures and study potential feature extraction techniques to identify a fault in the system (i.e. flow diversion).

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Reduced-Order Modeling and Wavelet Analysis of Turbofan Engine Structural Response Due to Foreign Object Damage (FOD) Events

The development of a wavelet-based feature extraction technique specifically targeting FOD-event induced vibration signal changes in gas turbine engines is described. The technique performs wavelet analysis of accelerometer signals from specified locations on the engine and is shown to be robust in the presence of significant process and sensor noise. It is envisioned that the technique will be combined with Kalman filter thermal/health parameter estimation for FOD-event detection via information fusion from these (and perhaps other) sources. Due to the lack of high-frequency FOD-event test data in the open literature, a reduced-order turbofan structural model (ROM) was synthesized from a finite element model modal analysis to support the investigation. In addition to providing test data for algorithm development, the ROM is used to determine the optimal sensor location for FOD-event detection. In the presence of significant noise, precise location of the FOD event in time was obtained using the developed wavelet-based feature.

Turso, James↗

Reduced-Order Modeling and Wavelet Analysis of Turbofan Engine Structural Response Due to Foreign Object Damage "FOD" Events

The development of a wavelet-based feature extraction technique specifically targeting FOD-event induced vibration signal changes in gas turbine engines is described. The technique performs wavelet analysis of accelerometer signals from specified locations on the engine and is shown to be robust in the presence of significant process and sensor noise. It is envisioned that the technique will be combined with Kalman filter thermal/ health parameter estimation for FOD-event detection via information fusion from these (and perhaps other) sources. Due to the lack of high-frequency FOD-event test data in the open literature, a reduced-order turbofan structural model (ROM) was synthesized from a finite-element model modal analysis to support the investigation. In addition to providing test data for algorithm development, the ROM is used to determine the optimal sensor location for FOD-event detection. In the presence of significant noise, precise location of the FOD event in time was obtained using the developed wavelet-based feature.

Turso, James A.↗

Modeling Multi-View Impedance-Based Cross-Geometry SOH Estimator for Li-ion Batteries

Abstract: Accurately estimating battery’s State of Health (SOH) remains challenging when models must generalize across cell designs and operating conditions. Most Electrochemical Impedance Spectroscopy (EIS)-based approaches either (i) hand-engineer a few Nyquist-plot features for shallow models—fast but does not generalize across geometries—or (ii) learn directly from Nyquist plots with deep networks, which removes manual feature extraction, yet still limited to a single plot type. As a result, cross-geometry robustness and deployability on constrained Internet of Things (IoT) devices remain open problems. We propose a compact Convolutional Neural Network (CNN) (∼ 10k parameters) that takes multi-representation EIS inputs—Nyquist (real/imaginary) and phase–magnitude (|Z|/ϕ) stacked as four channels, so the model can learn complementary degradation signatures while remaining small enough for fast inference. We build a dataset from cyclic aging of two geometries (LG INR18650MJ1 cylindrical cells and LIR2032 coin cells), acquire EIS every ten cycles from 10 kHz to 10 mHz (10 points/decade), and evaluate with leave-one-cell-out testing strategy. We further study fusion vs. single-representation inputs and assess feasibility for on-device deployment (e.g., NVIDIA Jetson device). The results show that training on multiple EIS representations improves SOH estimation accuracy and cross-geometry generalization compared to single-representation models, which uses only Nyquist or phase–magnitude plots. This design targets accurate, generalizable SOH prediction without manual feature engineering while enabling practical real-time use.

Bakr, Ahmed [The University of Alabama (UA)]↗

New Observations of Subarcsecond Photospheric Bright Points

We have used an interference filter centered at 4305 A within the bandhead of the CH radical (the 'G band') and real-time image selection at the Swedish Vacuum Solar Telescope on La Palma to produce very high contrast images of subarcsecond photospheric bright points at all locations on the solar disk. During the 6 day period of 15-20 Sept. 1993 we observed active region NOAA 7581 from its appearance on the East limb to a near-disk-center position on 20 Sept. A total of 1804 bright points were selected for analysis from the disk center image using feature extraction image processing techniques. The measured FWHM distribution of the bright points in the image is lognormal with a modal value of 220 km (0.30 sec) and an average value of 250 km (0.35 sec). The smallest measured bright point diameter is 120 km (0.17 sec) and the largest is 600 km (O.69 sec). Approximately 60% of the measured bright points are circular (eccentricity approx. 1.0), the average eccentricity is 1.5, and the maximum eccentricity corresponding to filigree in the image is 6.5. The peak contrast of the measured bright points is normally distributed. The contrast distribution variance is much greater than the measurement accuracy, indicating a large spread in intrinsic bright-point contrast. When referenced to an averaged 'quiet-Sun' area in the image, the modal contrast is 29% and the maximum value is 75%; when referenced to an average intergranular lane brightness in the image, the distribution has a modal value of 61% and a maximum of 119%. The bin-averaged contrast of G-band bright points is constant across the entire measured size range. The measured area of the bright points, corrected for pixelation and selection effects, covers about 1.8% of the total image area. Large pores and micropores occupy an additional 2% of the image area, implying a total area fraction of magnetic proxy features in the image of 3.8%. We discuss the implications of this area fraction measurement in the context of previously published measurements which show that typical active region plage has a magnetic filling factor on the order of 10% or greater. The results suggest that in the active region analyzed here, less than 50% of the small-scale magnetic flux tubes are demarcated by visible proxies such as bright points or pores.

Berger, T. E.↗

New Observations of Subarcsecond Photospheric Bright Points

We have used an interference filter centered at 4305 A within the bandhead of the CH radical (the 'G band') and real-time image selection at the Swedish Vacuum Solar Telescope on La Palma to produce very high contrast images of subarcsecond photospheric bright points at all locations on the solar disk. During the 6 day period of 1993 September 15-20 we observed active region NOAA 7581 from its appearance on the East limb to a near-disk-center position on September 20. A total of 1804 bright points were selected for analysis from the disk center image using feature extraction image processing techniques. The measured Full Width at Half Maximum (FWHM) distribution of the bright points in the image is lognormal with a modal value of 220 km (0 sec .30) and an average value of 250 km (0 sec .35). The smallest measured bright point diameter is 120 km (0 sec .17) and the largest is 600 km (O sec .69). Approximately 60% of the measured bright points are circular (eccentricity approx. 1.0), the average eccentricity is 1.5, and the maximum eccentricity corresponding to filigree in the image is 6.5. The peak contrast of the measured bright points is normally distributed. The contrast distribution variance is much greater than the measurement accuracy, indicating a large spread in intrinsic bright-point contrast. When referenced to an averaged 'quiet-Sun' area in the image, the modal contrast is 29% and the maximum value is 75%; when referenced to an average intergranular lane brightness in the image, the distribution has a modal value of 61% and a maximum of 119%. The bin-averaged contrast of G-band bright points is constant across the entire measured size range. The measured area of the bright points, corrected for pixelation and selection effects, covers about 1.8% of the total image area. Large pores and micropores occupy an additional 2% of the image area, implying a total area fraction of magnetic proxy features in the image of 3.8%. We discuss the implications of this area fraction measurement in the context of previously published measurements which show that typical active region plage has a magnetic filling factor on the order of 10% or greater. The results suggest that in the active region analyzed here, less than 50% of the small-scale magnetic flux tubes are demarcated by visible proxies such as bright points or pores.

Berger, T. E.↗

Automated Image Segmentation and Processing Pipeline Applied to X–Ray Computed Tomography Studies of Pitting Corrosion in Aluminum Wires

Understanding pitting corrosion is critical, yet its kinetics and morphology remain challenging to study from X-ray computed tomography (XCT) due to manual segmentation barriers. To address this, an automated pipeline leveraging deep learning for efficient large-scale XCT analysis is developed, revealing new corrosion insights. The pipeline enables pit segmentation, 3D reconstruction, statistical characterization, and a topological transformation for visualization. Here, the pipeline is applied to 87 648 XCT images capturing commercial purity aluminum (1100 Al) wire exposed to sodium chloride (NaCl) salt particles over a period of 122 h. The pipeline achieves complete feature extraction and statistical quantification across the entire XCT dataset, leveraging distributed computing environment for high efficiency. Global growth kinetics such as high-level stepwise sigmoidal volume loss patterns and granular individual pit developments are both captured for 36 detected pits. By combining automation, computer vision, and extensive XCT datasets, this research accelerates precise corrosion assessment to enable materials science discoveries at scale.

36 MATERIALS SCIENCE↗

Modeling inter‐reader variability in clinical target volume delineation for soft tissue sarcomas using diffusion model

Abstract Background Accurate delineation of the clinical target volume (CTV) is essential in the radiotherapy treatment of soft tissue sarcomas. However, this process is subject to inter‐reader variability due to the need for clinical assessment of risk and extent of potential microscopic spread. This can lead to inconsistencies in treatment planning, potentially impacting treatment outcomes. Most existing automatic CTV delineation methods do not account for this variability and can only generate a single CTV for each case. Purpose This study aims to develop a deep learning‐based technique to generate multiple CTV contours for each case, simulating the inter‐reader variability in the clinical practice. Methods We employed a publicly available dataset consisting of fluorodeoxyglucose positron emission tomography (FDG‐PET), x‐ray computed tomography (CT), and pre‐contrast T1‐weighted magnetic resonance imaging (MRI) scans from 51 patients with soft tissue sarcoma, along with an independent validation set containing five additional patients. An experienced reader drew a contour of the gross tumor volume (GTV) for each patient based on multi‐modality images. Subsequently, two additional readers, together with the first one, were responsible for contouring three CTVs in total based on the GTV. We developed a diffusion model‐based deep learning method that is capable of generating arbitrary number of different and plausible CTVs to mimic the inter‐reader variability in CTV delineation. The proposed model incorporates a separate encoder to extract features from the GTV masks, leveraging the critical role of GTV information in accurate CTV delineation. Results The proposed diffusion model demonstrated superior performance with the highest Dice Index (0.902 compared to values below 0.881 for state‐of‐the‐art models) and the best generalized energy distance (GED) (0.209 compared to values exceeding 0.221 for state‐of‐the‐art models). It also achieved the second‐highest recall and precision metrics among the compared ambiguous image segmentation models. Results from both datasets exhibited consistent trends, reinforcing the reliability of our findings. Additionally, ablation studies exploring different model structures and input configurations highlighted the significance of incorporating prior GTV information for accurate CTV delineation. Conclusions The proposed diffusion model successfully generates multiple plausible CTV contours for soft tissue sarcomas, effectively capturing inter‐reader variability in CTV delineation.

Dong, Yafei [Yale Biomedical Imaging Institute Yal↗

Decoding the Mechanisms of Phase Transitions from In Situ Microscopy Observations

Abstract Analysis of the temperature‐ and stimulus‐dependent imaging data toward elucidation of the physical transformations is an ubiquitous problem in multiple fields. Here, temperature‐induced phase transition in BaTiO 3 is explored using the machine learning analysis of domain morphologies visualized via variable‐temperature scanning transmission electron microscopy (STEM) imaging data. This approach is based on the multivariate statistical analysis of the time or temperature dependence of the statistical descriptors of the system, derived in turn from the categorical classification of observed domain structures or projection on the continuous parameter space of the feature extraction‐dimensionality reduction transform. The proposed workflow offers a powerful tool for the exploration of the dynamic data based on the statistics of image representation as a function of the external control variable to visualize the transformation pathways during phase transitions and chemical reactions. This can include the mesoscopic STEM data as demonstrated here, but also optical, chemical imaging, etc., data. It can further be extended to the higher dimensional spaces, for example, analysis of the combinatorial libraries of materials compositions.

Valleti, Sai Mani Prudhvi↗

Deep learning and radiomics: the utility of Google TensorFlow™ Inception in classifying clear cell renal cell carcinoma and oncocytoma on multiphasic CT

Purpose: Currently, all solid enhancing renal masses without microscopic fat are considered malignant until proven otherwise and there is substantial overlap in the imaging findings of benign and malignant renal masses, particularly between clear cell RCC (ccRCC) and benign oncocytoma (ONC). Radiomics has attracted increased attention for its utility in pre-operative work-up on routine clinical images. Radiomics based approaches have converted medical images into mineable data and identified prognostic imaging signatures that machine learning algorithms can use to construct predictive models by learning the decision boundaries of the underlying data distribution. The TensorFlow™ framework from Google is a state-of-the-art open-source software library that can be used for training deep learning neural networks for performing machine learning tasks. The purpose of this study was to investigate the diagnostic value and feasibility of a deep learning-based renal lesion classifier using open-source Google TensorFlow™ Inception in differentiating ccRCC from ONC on routine four-phase MDCT in patients with pathologically confirmed renal masses. Methods: With institutional review board approval for this 1996 Health Insurance Portability and Accountability Act compliant retrospective study and a waiver of informed consent, we queried our institution’s pathology, clinical, and radiology databases for histologically proven cases of ccRCC and ONC obtained between January 2000 and January 2016 scanned with a an intravenous contrast-enhanced four-phase renal mass protocol (unenhanced (UN), corticomedullary (CM), nephrographic (NP), and excretory (EX) phases). To extract features to be used for the machine learning model, the entire renal mass was contoured in the axial plane in each of the four phases, resulting in a 3D volume of interest (VOI) representative of the entire renal mass. We investigated thirteen different approaches to convert the acquired VOI data into a set of images that adequately represented each tumor which was used to train the final layer of the neural network model. Training was performed over 4000 iterations. In each iteration, 90% of the data were designated as training data and the remaining 10% served as validation data and a leave-one-out cross-validation scheme was implemented. Accuracy, sensitivity, specificity, positive (PPV) and negative predictive (NPV) values, and CIs were calculated for the classification of the thirteen processing modes. Results: We analyzed 179 consecutive patients with 179 lesions (128 ccRCC and 51 ONC). The ccRCC cohort had a mean size of 3.8 cm (range 0.8–14.6 cm) and the ONC cohort had a mean lesion size of 3.9 cm (range 1.0–13.1 cm). The highest specificity and PPV (52.9% and 80.3%, respectively) were achieved in the EX phase when we analyzed the single mid-slice of the tumor in the axial, coronal and sagittal plane, and when we increased the number of mid-slices of the tumor to three, with an accuracy of 75.4%, which also increased the sensitivity to 88.3% and the PPV to 79.6%. Using the entire tumor volume also showed that classification performance was best in the EX phase with an accuracy of 74.4%, a sensitivity of 85.8% and a PPV of 80.1%. When the entire tumor volume, plus mid-slices from all phases and all planes presented as tiled images, were submitted to the final layer of the neural network we achieved a PPV of 82.5%. Conclusions: The best classification result was obtained in the EX phase among the thirteen classification methods tested. Our proof of concept study is the first step towards understanding the utility of machine learning in the differentiation of ccRCC from ONC on routine CT images. We hope this could lead to future investigation into the development of a multivariate machine learning model which may augment our ability to accurately predict renal lesion histology on imaging.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Out-of-Distribution Detection and Radiological Data Monitoring Using Statistical Process Control

Abstract Machine learning (ML) models often fail with data that deviates from their training distribution. This is a significant concern for ML-enabled devices as data drift may lead to unexpected performance. This work introduces a new framework for out of distribution (OOD) detection and data drift monitoring that combines ML and geometric methods with statistical process control (SPC). We investigated different design choices, including methods for extracting feature representations and drift quantification for OOD detection in individual images and as an approach for input data monitoring. We evaluated the framework for both identifying OOD images and demonstrating the ability to detect shifts in data streams over time. We demonstrated a proof-of-concept via the following tasks: 1) differentiating axial vs. non-axial CT images, 2) differentiating CXR vs. other radiographic imaging modalities, and 3) differentiating adult CXR vs. pediatric CXR. For the identification of individual OOD images, our framework achieved high sensitivity in detecting OOD inputs: 0.980 in CT, 0.984 in CXR, and 0.854 in pediatric CXR. Our framework is also adept at monitoring data streams and identifying the time a drift occurred. In our simulations tracking drift over time, it effectively detected a shift from CXR to non-CXR instantly, a transition from axial to non-axial CT within few days, and a drift from adult to pediatric CXRs within a day—all while maintaining a low false positive rate. Through additional experiments, we demonstrate the framework is modality-agnostic and independent from the underlying model structure, making it highly customizable for specific applications and broadly applicable across different imaging modalities and deployed ML models.

Zamzmi, Ghada↗

L-PBF High-Throughput Data Pipeline Approach for Multi-modal Integration

Abstract Metal-based additive manufacturing requires active monitoring solutions for assessing part quality. Multiple sensors and data streams, however, generate large heterogeneous data sets that are impractical for manual assessment and characterization. In this work, an automated pipeline is developed that enables feature extraction from high-speed camera video and multi-modal data analysis. The framework removes the need for manual assessment through the utilization of deep learning techniques and training models in a weakly supervised paradigm. We demonstrate this pipeline’s capability over 700,000 high-speed camera frames. The pipeline successfully extracts melt pool and spatter geometries and links them to corresponding pyrometry, radiography, and processparameter information. 715 individual prints are examined to reveal melt pool areas that exceeds 0.07 mm 2 and pyrometry signal over a threshold (375 pyrometry units) were more likely to have defects. These automated processes enable massive throughput of characterization techniques.

36 MATERIALS SCIENCE↗

Quantum computing based hybrid deep learning for fault diagnosis in electrical power systems

Quantum computing (QC) and deep learning have shown promise of supporting transformative advances and have recently gained popularity in a wide range of areas. Here, this paper proposes a hybrid QC-based deep learning framework for fault diagnosis of electrical power systems that combine the feature extraction capabilities of conditional restricted Boltzmann machine with an efficient classification of deep networks. Computational challenges stemming from the complexities of such deep learning models are overcome by QC-based training methodologies that effectively leverage the complementary strengths of quantum assisted learning and classical training techniques. The proposed hybrid QC-based deep learning framework is tested on a simulated electrical power system with 30 buses and wide variations of substation and transmission line faults, to demonstrate the framework’s applicability, efficiency, and generalization capabilities. High computational efficiency is enjoyed by the proposed hybrid approach in terms of computational effort required and quality of diagnosis performance over classical training methods. In addition, superior and reliable fault diagnosis performance with faster response time is achieved over state-of-the-art pattern recognition methods based on artificial neural networks (ANN) and decision trees (DT).

42 ENGINEERING↗

SAXS Assistant: Automated SAXS analysis for structural discovery in biologics and polymeric nanoparticles

Small-angle x-ray scattering (SAXS) is a powerful technique for assessing macromolecular structure. High-throughput SAXS is limited by the time-consuming and, at times, subjective nature of SAXS data interpretation. Here, we present SAXS Assistant, a Python-based script that streamlines SAXS data analysis to extract features for machine learning (ML) and key structural parameters, including the Guinier radius of gyration (R g ), pair distance distribution function (PDDF)-derived R g , maximum particle dimension (D max ), and Kratky plots. The script builds upon BioXTAS RAW and validates reliability via Guinier/PDDF R g agreement, an important indicator of well-measured data sets. For assistance in D max estimation, a multilayer perceptron regressor was trained with 1940 data files from the Small Angle Scattering Biological Data Bank. The model achieved a test set performance R 2 = 0.90 and mean absolute error = 11.7 Å. Training exclusively with experimental data translates analyses from researchers, including experts in the field, to the ML model, which helps assess D max estimations from PDDF. Gaussian mixture model clustering was implemented to classify profiles into structural classes based on entries in the Small Angle Scattering Biological Data Bank. Users may therefore assess the similarity between experimental samples and known biomolecular shapes within the mapped repository entries. This probabilistic clustering aids in quantifying information from Kratky and generating shape-descriptive features. SAXS Assistant accelerates SAXS data analysis through enforced quality control, ML-ready outputs, and flags for low-confidence results. In addition to providing the ability to analyze large data sets at high throughput, this tool is versatile and may serve researchers in both biological and synthetic polymer research fields.

36 MATERIALS SCIENCE↗

On the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis

Computational workflows that combine molecular dynamics (MD) simulations and emerging data-centric (DC) methods can accelerate the screening and analysis of solvent systems experimentally and computationally. Here, MD simulations provide atomic positions and velocities of reactant, solvent, and catalyst materials that can be manipulated into data representations that in turn can be used by DC techniques to conduct predictive modeling, feature extraction, and experimental design. For liquid-phase catalytic applications, emerging DC techniques such as Convolutional and Graph Neural Networks (CNN/GNN), Topological Data Analysis (TDA), and Active Learning (AL) can leverage MD and experimental data to quickly predict solvent effects on reaction outcomes. For instance, in recent studies, 3D solvent environments obtained with MD have been exploited by CNNs to predict experimental reaction rates for homogeneous acid-catalyzed lignocellulosic processes. In this perspective, we discuss basic principles of DC methods and how these can be combined with MD to enable high-throughput screening of solvent selection for diverse catalysis applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗