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Enhancing segmentation fairness through curriculum learning and progressive loss: a centralized and federated perspective on radiograph analysis

Bias in medical image segmentation can lead to unequal performance across demographic subgroups, raising concerns about fairness and reliability in clinical AI systems. While deep learning models have achieved high segmentation accuracy, ensuring equitable performance across race and gender remains a significant challenge, particularly in privacy-sensitive healthcare environments. This study investigates fairness-aware medical image segmentation for hip and knee radiographs using deep learning models evaluated in both centralized and Federated Learning (FL) settings. We introduce Curriculum Learning (CL) strategies and Progressive Loss (PL) functions to regulate sample difficulty during training. In addition, we propose two novel fairness-oriented federated learning algorithms, Federated Intersection over Union (FedIoU) and Federated Intersection over Union with Outlier Analysis (FedIoUoutlier). Experiments are conducted using multiple segmentation backbones and simulated multi-site data partitions derived from the Osteoarthritis Initiative dataset. Model performance is evaluated using Intersection over Union (IoU), IoU standard deviation, Skewed Error Ratio (SER), and Min-Max Disparity across race and gender subgroups. Statistical significance was verified using paired t-tests to compare per-sample IoU performance against baseline configurations. Across both hip and knee segmentation tasks, curriculum learning and progressive loss strategies consistently improved segmentation accuracy and reduced demographic performance disparities in centralized training. In federated settings, fairness-aware aggregation further enhanced performance. Notably, FedIoUoutlier combined with balanced curriculum learning and tiered progressive loss achieved the highest mean IoU while yielding the lowest SER and Min-Max Disparity, indicating improved fairness without sacrificing accuracy. In several configurations, federated models matched or exceeded the performance of optimized centralized models, with statistically significant improvements in per-sample IoU over baseline configurations. The results demonstrate that structured training strategies and fairness-aware federated aggregation can jointly improve accuracy, stability, and demographic fairness in medical image segmentation. By integrating curriculum learning, progressive loss, and novel FL algorithms, this work provides a practical pathway toward equitable and privacy-preserving AI systems for medical imaging.

97 MATHEMATICS AND COMPUTING↗

Evaluating Machine Learning-Based MRI Reconstruction Using Digital Image Quality Phantoms

Quantitative and objective evaluation tools are essential for assessing the performance of machine learning (ML)-based magnetic resonance imaging (MRI) reconstruction methods. However, the commonly used fidelity metrics, such as mean squared error (MSE), structural similarity (SSIM), and peak signal-to-noise ratio (PSNR), often fail to capture fundamental and clinically relevant MR image quality aspects. To address this, we propose evaluation of ML-based MRI reconstruction using digital image quality phantoms and automated evaluation methods. Our phantoms are based upon the American College of Radiology (ACR) large physical phantom but created in k-space to simulate their MR images, and they can vary in object size, signal-to-noise ratio, resolution, and image contrast. Our evaluation pipeline incorporates evaluation metrics of geometric accuracy, intensity uniformity, percentage ghosting, sharpness, signal-to-noise ratio, resolution, and low-contrast detectability. We demonstrate the utility of our proposed pipeline by assessing an example ML-based reconstruction model across various training and testing scenarios. The performance results indicate that training data acquired with a lower undersampling factor and coils of larger anatomical coverage yield a better performing model. The comprehensive and standardized pipeline introduced in this study can help to facilitate a better understanding of the performance and guide future development and advancement of ML-based reconstruction algorithms.

47 OTHER INSTRUMENTATION↗

Dynamic Deformation Measurements of an Aeroelastic Semispan Model

The techniques used to acquire, reduce, and analyze dynamic deformation measurements of an aeroelastic semispan wind tunnel model are presented. Single-camera, single-view video photogrammetry (also referred to as videogrammetric model deformation, or VMD) was used to determine dynamic aeroelastic deformation of the semispan 'Models for Aeroelastic Validation Research Involving Computation' (MAVRIC) model in the Transonic Dynamics Tunnel at the NASA Langley Research Center. Dynamic deformation was determined from optical retroreflective tape targets at five semispan locations located on the wing from the root to the tip. Digitized video images from a charge coupled device (CCD) camera were recorded and processed to automatically determine target image plane locations that were then corrected for sensor, lens, and frame grabber spatial errors. Videogrammetric dynamic data were acquired at a 60-Hz rate for time records of up to 6 seconds during portions of this flutter/Limit Cycle Oscillation (LCO) test at Mach numbers from 0.3 to 0.96. Spectral analysis of the deformation data is used to identify dominant frequencies in the wing motion. The dynamic data will be used to separate aerodynamic and structural effects and to provide time history deflection data for Computational Aeroelasticity code evaluation and validation.

Graves, Sharon S.↗

Evaluation of Methods for Molecular Dynamics Simulation of Ionic Liquid Electric Double Layers

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which lead to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e. ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Haskins, Justin B.↗

BraggNN : fast X-ray Bragg peak analysis using deep learning

X-ray diffraction based microscopy techniques such as high-energy diffraction microscopy (HEDM) rely on knowledge of the position of diffraction peaks with high precision. These positions are typically computed by fitting the observed intensities in detector data to a theoretical peak shape such as pseudo-Voigt. As experiments become more complex and detector technologies evolve, the computational cost of such peak-shape fitting becomes the biggest hurdle to the rapid analysis required for real-time feedback in experiments. To this end, we propose BraggNN, a deep-learning based method that can determine peak positions much more rapidly than conventional pseudo-Voigt peak fitting. When applied to a test dataset, peak center-of-mass positions obtained from BraggNN deviate less than 0.29 and 0.57 pixels for 75 and 95% of the peaks, respectively, from positions obtained using conventional pseudo-Voigt fitting (Euclidean distance). When applied to a real experimental dataset and using grain positions from near-field HEDM reconstruction as ground-truth, grain positions using BraggNN result in 15% smaller errors compared with those calculated using pseudo-Voigt. Recent advances in deep-learning method implementations and special-purpose model inference accelerators allow BraggNN to deliver enormous performance improvements relative to the conventional method, running, for example, more than 200 times faster on a consumer-class GPU card with out-of-the-box software.

36 MATERIALS SCIENCE↗

Uncertainty Quantification of Metal Additive Manufacturing Processing Conditions Through the use of Exascale Computing

Metal additive manufacturing (AM) is a disruptive manufacturing technology that opens the design space for parts outside those possible from traditional manufacturing methods. In order to accelerate industry and R&D needs to certify AM parts, the Exascale Additive Manufacturing project (ExaAM) has developed a suite of exascale-ready computational tools to model the process-to-structure-to-properties (PSP) relationship for additively manufactured metal components. One such tool is an uncertainty quantification (UQ) pipeline to quantify the effect that uncertainty in processing conditions has on local mechanical responses. We present an overview of this pipeline and its required simulation and workflow codes. Using the Oak Ridge National Laboratory’s (ORNL) exascale computer, Frontier, we utilize this pipeline to cross multiple length and time scales to predict the local mechanical response of a location within a complex AM bridge part, AMB2018-01 produced by the National Institute of Standards and Technology (NIST) as part of their 2018 AM-Bench test series. Our results are then compared to experimental mechanical tests of parts from the NIST build to quantify the error in the ExaAM UQ workflow.

Carson, Robert↗

Calculation of mode lifetimes in weakly anharmonic solids using self-consistent ensemble eigenstates of the Liouvillian

Recent schemes for the efficient calculation of vibrational mode frequencies and lifetimes in weakly anharmonic systems such as solid crystal structures have shown promise, with simple relationships being observed between low order moments of the Liouvillian and the observed lifetime. While only shown empirically, two parameters seemed sufficient to determine the lifetime to high accuracy over a large range of temperatures for a few simple low degree of freedom models and a Lennard–Jones solid. In this paper we analytically reproduce the numerically observed relationship using a few generally applicable assumptions about the density of states. This advance is made by studying the autocorrelation based on an “ensemble eigenstate” of the Liouvillian. We propose the use of this ensemble eigenstate as the basis for autocorrelations to simplify calculations in richer systems. Finally, an analysis is also performed of the relationship between canonical and microcanonical autocorrelation functions and a long standing error in the long time behavior of such functions originally presented by Sen, Sinkovits, and Chakravarti is corrected.

36 MATERIALS SCIENCE↗

Remaining Useful Strength (RUS) Prediction of SiCf-SiCm Composite Materials Using Deep Learning and Acoustic Emission

Prognosis techniques for prediction of remaining useful life (RUL) are of crucial importance to the management of complex systems for they can lead to appropriate maintenance interventions and improvements in reliability. While various data-driven methods have been introduced to predict the remaining useful life (RUL) of machinery systems or batteries, no research has been reported on the remaining useful strength (RUS) prediction of silicon carbide fiber reinforced silicon carbide matrix (SiCf-SiCm) materials with pivotal role in its potential usage as a structural material in nuclear reactors and turbine engines. Knowledge of its degradation process is of the utmost importance to the manufacturers. For this purpose, two approaches based on the machine-learning techniques of random-forest (RF) and convolutional neural network (CNN) are proposed to predict the RUS of SiCf-SiCm using only acoustic emission (AE) signals generated during the material’s stress applying process. Experimental results show that the CNN models achieved better predictive performance than the RF models but the latter with expert-engineered features achieves better prediction for AE signals in the early stage of degradation. Additionally, our results demonstrate that both models can correctly predict the SiCf-SiCm RUS as evaluated by our robust testing method from which the best average root mean square error (RMSE) and Pearson correlation coefficient of 3.55 ksi units and 0.85 were obtained.

36 MATERIALS SCIENCE↗

High dynamic range VLBI observations of NGC 6251

The large radio galaxy NGC 6251 has been observed with an 11-telescope VLBI array, including the full VLA, at 18 cm. High-dynamic-range maps of both the VLBI-scale and VLA-scale radio structure from these observations, as well as hybrid maps from earlier VLBI experiments at 6 and 13 cm, are presented. The 18-cm VLBI hybrid map has an unusually high dynamic range of about 300 to 1 (ratio of the peak brightness to five times the rms noise level) and is limited by thermal noise rather than calibration errors. A lower limit of 80 to 1 for the ratio of jet/counterjet brightness at parsec scales can be set. This is the strongest such limit produced by VLBI observations of any source to date. If the absence of a detectable counterjet is caused by relativistic beaming, then the jet must be aligned within 45 deg of the line of sight. The VLA map shows a complex structure along the previously detected kiloparsec-scale counterjet. The physical conditions in the inner few parsecs of the NGC 6251 jet and their relation to the conditions in the extraordinarily long and well collimated kiloparsec-scale jets are discussed, and it is shown that both small-scale and large-scale morphology can be explained in terms of a simple model and relativistic beaming.

Jones, D. L.↗

An IR Sounding-Based Analysis of the Saharan Air Layer in North Africa

Intense daytime surface heating over barren-to-sparsely vegetated surfaces results in dry convective mixing. In the absence of external forcing such as mountain waves, the dry convection can produce a deep, well-mixed, nearly isentropic boundary layer that becomes a well-mixed residual layer in the evening. These well-mixed layers (WML) retain their unique mid-tropospheric thermal and humidity structure for several days. To detect the SAL and characterize its properties, AIRS Level 2 Ver. 6 temperature and humidity products (2003-Present) are evaluated against rawinsondes and compared to model analysis at each of the 55 rawinsonde stations in northern Africa. To distinguish WML from Saharan air layers (WMLs of Saharan origin), the detection involved a two-step process: 1) algorithm-based detection of WMLs in dry environments (less than 7 g per kilogram mixing ratio) 2) identification of Sahara air layers (SAL) by applying Hybrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT) back trajectories to determine the history of each WML. WML occurrence rates from AIRS closely resemble that from rawinsondes, yet rates from model analysis were up to 30% higher than observations in the Sahara due to model errors. Despite the overly frequent occurrence of WMLs from model analysis, HYSPLIT trajectory analysis showed that SAL occurrence rates (given a WML exists) from rawinsondes, AIRS, and model analysis were nearly identical. Although the number of WMLs varied among the data sources, the proportion of WMLs which were classified as SAL was nearly the same. The analysis of SAL bulk properties showed that AIRS and model analysis exhibited a slight warm and moist bias relative to rawinsondes in non-Saharan locations, but model analysis was notably warmer than rawinsondes and AIRS within the Sahara. The latter result is likely associated with the dearth of available data assimilated by model analysis in the Sahara. The variability of SAL thicknesses was reasonably captured by both AIRS and model analysis, but the former favor layers than are thinner than observations. Finally, further analysis of HYSPLIT trajectories revealed that fewer than 10% and 33% of all SAL back trajectories passed through regions with notable precipitation (>100 mm accumulated along the trajectory path) or Aerosol Optical Depth (AOD greater than 0.4, 75th percentile of AOD) on average, respectively. Trajectory analysis indicated that only 57% of Saharan and 24% of non-Saharan WMLs are definitively of Saharan origin (Saharan requirement: Two consecutive days in Sahara and 24 or more of those hours within 72 hours of detection). Non-SAL WMLs either originate from local-to-regionally generated residual layers or from mid-latitude air streams that do not linger over the Sahara for a sufficient time period. Initial analysis shows these non-SAL WMLs tend to be both notably cooler and slightly moister than their SAL counter parts. Continuing analysis will address what role Saharan and non-Saharan air masses characteristics may play on local and regional environmental conditions.

Nicholls, Stephen D.↗

Establishing Best Practices for X-57 Maxwell CFD Database Generation

The X-57 Maxwell is NASA’s latest electric airplane concept that has been simulated for aerodynamic performance using the structured overset and unstructured grid solvers within the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework as well as the unstructured polyhedral grid solver in Star-CCM+ for code-to-code comparison. In order to validate the predictions, comparisons were made between the CFD solutions and experimental data collected in the 12-foot Low-Speed Wind Tunnel at NASA Langley Research Center. The simulations are in preparation for the development of a comprehensive aerodynamic database which will assess aircraft performance at a variety of conditions. The findings from these simulations will establish the best practices for mesh resolution, numerical discretization, and turbulence modeling to be used for this database. Preliminary database results have shown that best-practices learned from the initial validation simulations will potentially reduce error in X-57 aerodynamic loads and moments relative to experiment by up to 14%.

Duensing, Jared C.↗

Properties of the new $ \mathcal{N} $ = 1 AdS 4 vacuum of maximal supergravity

The recent comprehensive numerical study of critical points of the scalar potential of four-dimensional N = 8, SO(8) gauged supergravity using Machine Learning software in [1] has led to a discovery of a new N = 1 vacuum with a triality-invariant SO(3) symmetry. Guided by the numerical data for that point, we obtain a consistent SO(3) × Z 2 -invariant truncation of the N = 8 theory to an N = 1 supergravity with three chiral multiplets. Critical points of the truncated scalar potential include both the N = 1 point as well as two new non-supersymmetric and perturbatively unstable points not found by previous searches. Studying the structure of the submanifold of SO(3) × Z 2 -invariant supergravity scalars, we find that it has a simple interpretation as a submanifold of the 14-dimensional Z $3\atop{2}$ -invariant scalar manifold (SU(1, 1)/U(1)) 7 , for which we find a rather remarkable superpotential whose structure matches the single bit error correcting (7, 4) Hamming code. This 14-dimensional scalar manifold contains approximately one quarter of the known critical points. We also show that there exists a smooth supersymmetric domain wall which interpolates between the new N = 1 AdS4 solution and the maximally supersymmetric AdS4 vacuum. Using holography, this result indicates the existence of an N = 1 RG flow from the ABJM SCFT to a new strongly interacting conformal fixed point in the IR.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Stochastic Simulation of Daily Suspended Sediment Concentration Using Multivariate Copulas

Estimation of daily suspended sediment concentration (SSC) is required for water resources and environment management. In this paper, a copula-based stochastic method was proposed for daily SSC simulation. Here, the multivariate copula function, constructed based on a bivariate copula and two bivariate conditional probability distributions, was used to model the temporal and cross dependence structures in daily SSCs. Then, the daily SSCs were generated by sampling from the multivariate conditional distribution. As a result, synthetic long-term SSCs data beyond the limited observation period can be provided for water resources managers, which plays a critical role in accurately estimating frequency and magnitude of extreme SSCs events. The proposed method was under rigorous examination by applying to a case study at Pingshan station in the Jinsha River Basin, China. Results showed that the generated daily SSC sequences not only had a high degree of accuracy in preserving the statistical characteristics of the daily SSC observations, but also captured both the temporal correlation and the cross-correlation between the daily streamflow and daily SSC. Specifically, the average daily relative error values corresponding to mean, standard deviation, skewness, lag-1 temporal correlation, and cross correlation were 0.87%, 4.24%, 7.52%, 0.51% and 2.02%, respectively. The multivariate copula framework proposed here can accurately and efficiently generate long-term daily SSC data for water resources management such as frequency analysis and risk assessment of extreme SSC events.

54 ENVIRONMENTAL SCIENCES↗

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Abstract For high-throughput screening of materials for heterogeneous catalysis, scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated species. However, conditioning on a single descriptor ignores the model uncertainty and leads to suboptimal prediction of the chemisorption energy. In this article, we extend the single descriptor linear scaling relation to a multi-descriptor linear regression models to leverage the correlation between adsorption energy of any two pair of adsorbates. With a large dataset, we use Bayesian Information Criteria (BIC) as the model evidence to select the best linear regression model. Furthermore, Gaussian Process Regression (GPR) based on the meaningful convolution of physical properties of the metal-adsorbate complex can be used to predict the baseline residual of the selected model. This integrated Bayesian model selection and Gaussian process regression, dubbed as residual learning, can achieve performance comparable to standard DFT error (0.1 eV) for most adsorbate system. For sparse and small datasets, we propose an ad hoc Bayesian Model Averaging (BMA) approach to make a robust prediction. With this Bayesian framework, we significantly reduce the model uncertainty and improve the prediction accuracy. The possibilities of the framework for high-throughput catalytic materials exploration in a realistic setting is illustrated using large and small sets of both dense and sparse simulated dataset generated from a public database of bimetallic alloys available in Catalysis-Hub.org.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The clustering of the SDSS-IV extended Baryon Oscillation Spectroscopic Survey DR14 quasar sample: structure growth rate measurement from the anisotropic quasar power spectrum in the redshift range 0.8 < z < 2.2

We analyse the clustering of the Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey Data Release 14 quasar sample (DR14Q).We measure the redshift space distortions using the power-spectrum monopole, quadrupole, and hexadecapole inferred from 148 659 quasars between redshifts 0.8 and 2.2, covering a total sky footprint of 2112.9 deg 2 . We constrain the logarithmic growth of structure times the amplitude of dark matter density fluctuations, fσ 8 , and the Alcock–Paczynski dilation scales that allow constraints to be placed on the angular diameter distance D A (z) and the Hubble H(z) parameter. At the effective redshift of z eff = 1.52, fσ 8 (z eff ) = 0.420 ± 0.076, H(z eff ) = [162 ± 12] (r$fid\atop{s}$ /r s ) kms -1 Mpc -1 , and DA(z eff ) = [1.85 ± 0.11] × 10 3 (r s/ r$fid\atop{s}$) Mpc, where r s is the comoving sound horizon at the baryon drag epoch and the superscript ‘fid’ stands for its fiducial value. The errors take into account the full error budget, including systematics and statistical contributions. These results are in full agreement with the current Λ-Cold Dark Matter cosmological model inferred from Planck measurements. Finally, we compare our measurements with other eBOSS companion papers and find excellent agreement, demonstrating the consistency and complementarity of the different methods used for analysing the data.

79 ASTRONOMY AND ASTROPHYSICS↗

Flow-based likelihoods for non-Gaussian inference

We investigate the use of data-driven likelihoods to bypass a key assumption made in many scientific analyses, which is that the true likelihood of the data is Gaussian. In particular, we suggest using the optimization targets of flow-based generative models, a class of models that can capture complex distributions by transforming a simple base distribution through layers of nonlinearities. We call these flow-based likelihoods (FBL). We analyze the accuracy and precision of the reconstructed likelihoods on mock Gaussian data, and show that simply gauging the quality of samples drawn from the trained model is not a sufficient indicator that the true likelihood has been learned. We nevertheless demonstrate that the likelihood can be reconstructed to a precision equal to that of sampling error due to a finite sample size. We then apply FBLs to mock weak lensing convergence power spectra, a cosmological observable that is significantly non-Gaussian (NG). We find that the FBL captures the NG signatures in the data extremely well, while other commonly used data-driven likelihoods, such as Gaussian mixture models and independent component analysis, fail to do so. This suggests that works that have found small posterior shifts in NG data with data-driven likelihoods such as these could be underestimating the impact of non-Gaussianity in parameter constraints. By introducing a suite of tests that can capture different levels of NG in the data, we show that the success or failure of traditional data-driven likelihoods can be tied back to the structure of the NG in the data. Here, unlike other methods, the flexibility of the FBL makes it successful at tackling different types of NG simultaneously. Because of this, and consequently their likely applicability across datasets and domains, we encourage their use for inference when sufficient mock data are available for training.

79 ASTRONOMY AND ASTROPHYSICS↗

Noise robust detection of quantum phase transitions

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple “phaselike” regions characterized by distinct ground-state configurations. Using preoptimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and nonadiabatic conical intersections in electronic structure calculations. Published by the American Physical Society 2024

Lively, Kevin (ORCID:0000000320981494)↗

An editor for the generation and customization of geometry restraints

Chemical restraints for use in macromolecular structure refinement are produced by a variety of methods, including a number of programs that use chemical information to generate the required bond, angle, dihedral, chiral and planar restraints. These programs help to automate the process and therefore minimize the errors that could otherwise occur if it were performed manually. Furthermore, restraint-dictionary generation programs can incorporate chemical and other prior knowledge to provide reasonable choices of types and values. However, the use of restraints to define the geometry of a molecule is an approximation introduced with efficiency in mind. The representation of a bond as a parabolic function is a convenience and does not reflect the true variability in even the simplest of molecules. Another complicating factor is the interplay of the molecule with other parts of the macromolecular model. Finally, difficult situations arise from molecules with rare or unusual moieties that may not have their conformational space fully explored. These factors give rise to the need for an interactive editor for WYSIWYG interactions with the restraints and molecule. Restraints Editor, Especially Ligands (REEL) is a graphical user interface for simple and error-free editing along with additional features to provide greater control of the restraint dictionaries in macromolecular refinement.

59 BASIC BIOLOGICAL SCIENCES↗