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At least 37 records · Page 2

Signatures of Cooperative Effects and Transport Mechanisms in Conductance Histograms

We present a computational investigation into the lineshapes of peaks in conductance histograms, finding that they possess high information content. In particular, the histogram peak associated with conduction through a single molecule elucidates the electron transport mechanism and is generally well-described by beta distributions. A statistical analysis of the peak corresponding to conduction through two molecules reveals the presence of cooperative effects between the molecules and also provides insight into the underlying conduction channels. This work provides tools for extracting additional interpretations from experimental statistical data, helping us better understand electron transport processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics of flexible adsorbent materials. Both models require as input thermodynamic information about the flexible adsorbent material itself. An important component of this work involves formulating the flexible pore models in the appropriate thermodynamic (statistical mechanical) ensembles, namely, the osmotic ensemble and a variant of the grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using flat-histogram methods, provide the information necessary to determine adsorption thermodynamics. For example, we are able to determine precisely adsorption isotherms, (equilibrium) phase transition conditions, limits of stability, and free energies for a number of different flexible adsorbent materials, distinguishable as different inputs into the models. While the models used in this work are relatively simple from a geometric perspective, they yield non-trivial adsorptive behavior, including adsorption-desorption hysteresis solely due to material flexibility and so-called “breathing” of the adsorbent. The observed effects can in turn be tied to the inherent properties of the bare adsorbent. Some of the effects are expected on physical grounds while others arise from a subtle balance of thermodynamic and mechanical driving forces. In addition, the computational strategy presented here can be easily applied to more complex models for flexible adsorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accelerated weight histogram method for exploring free energy landscapes

Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies from these simulations remains a major challenge. Fully exploring the free energy landscape of, say, a biological macromolecule typically requires sampling large conformational changes and slow transitions. Often, the only feasible way to study such a system is to simulate it using an enhanced sampling method. The accelerated weight histogram (AWH) method is a new, efficient extended ensemble sampling technique which adaptively biases the simulation to promote exploration of the free energy landscape. The AWH method uses a probability weight histogram which allows for efficient free energy updates and results in an easy discretization procedure. A major advantage of the method is its general formulation, making it a powerful platform for developing further extensions and analyzing its relation to already existing methods. Here, we demonstrate its efficiency and general applicability by calculating the potential of mean force along a reaction coordinate for both a single dimension and multiple dimensions. We make use of a non-uniform, free energy dependent target distribution in reaction coordinate space so that computational efforts are not wasted on physically irrelevant regions. We present numerical results for molecular dynamics simulations of lithium acetate in solution and chignolin, a 10-residue long peptide that folds into a β-hairpin. We further present practical guidelines for setting up and running an AWH simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling the dark current histogram induced by gold contamination in complementary-metal-oxide-semiconductor image sensors

We propose a model for dark current induced by metallic contamination in a CMOS image sensor. Based on Shockley-Read-Hall kinetics, the expression of dark current proposed accounts for the electric field enhanced emission factor due to the Poole-Frenkel barrier lowering and phonon-assisted tunneling mechanisms. To that aim, we considered the distribution of the electric field magnitude and metal atoms in the depth of the pixel. Poisson statistics were used to estimate the random distribution of metal atoms in each pixel for a given contamination dose. Then, we performed a Monte-Carlo-based simulation for each pixel to set the number of metal atoms the pixel contained and the enhancement factor each atom underwent, and obtained a histogram of the number of pixels versus dark current for the full sensor. Excellent agreement with the dark current histogram measured on an ion-implanted gold-contaminated imager has been achieved, in particular, for the description of the distribution tails due to the pixel regions in which the contaminant atoms undergo a large electric field. The agreement remains very good when increasing the temperature by 15 °C. We demonstrated that the amplification of the dark current generated for the typical electric fields encountered in the CMOS image sensors, which depends on the nature of the metal contaminant, may become very large at high electric field. The electron and hole emissions and the resulting enhancement factor are described as a function of the trap characteristics, electric field, and temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

A machine learning (ML) methodology that uses a histogram of interaction energies has been applied to predict gas adsorption in metal–organic frameworks (MOFs) using results from atomistic grand canonical Monte Carlo (GCMC) simulations as training and test data. In this work, the method is first extended to binary mixtures of spherical species, in particular, Xe and Kr. In addition, it is shown that single-component adsorption of ethane and propane can be predicted in good agreement with GCMC simulation using a histogram of the adsorption energies felt by a methyl probe in conjunction with the random forest ML method. Here, the results for propane can be improved by including a small number of MOF textural properties as descriptors. We also discuss the most significant features, which provides physical insight into the most beneficial adsorption energy sites for a given application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

BEDVH--A method for evaluating biologically effective dose volume histograms: Application to eye plaque brachytherapy implants

Purpose: A method is introduced to examine the influence of implant duration T, radionuclide, and radiobiological parameters on the biologically effective dose (BED) throughout the entire volume of regions of interest for episcleral brachytherapy using available radionuclides. This method is employed to evaluate a particular eye plaque brachytherapy implant in a radiobiological context. Methods: A reference eye geometry and 16 mm COMS eye plaque loaded with {sup 103}Pd, {sup 125}I, or {sup 131}Cs sources were examined with dose distributions accounting for plaque heterogeneities. For a standardized 7 day implant, doses to 90% of the tumor volume ( {sub TUMOR}D{sub 90}) and 10% of the organ at risk volumes ( {sub OAR}D{sub 10}) were calculated. The BED equation from Dale and Jones and published {alpha}/{beta} and {mu} parameters were incorporated with dose volume histograms (DVHs) for various T values such as T = 7 days (i.e., {sub TUMOR} {sup 7}BED{sub 10} and {sub OAR} {sup 7}BED{sub 10}). By calculating BED throughout the volumes, biologically effective dose volume histograms (BEDVHs) were developed for tumor and OARs. Influence of T, radionuclide choice, and radiobiological parameters on {sub TUMOR}BEDVH and {sub OAR}BEDVH were examined. The nominal dose was scaled for shorter implants to achieve biological equivalence. Results: {sub TUMOR}D{sub 90} values were 102, 112, and 110 Gy for {sup 103}Pd, {sup 125}I, and {sup 131}Cs, respectively. Corresponding {sub TUMOR} {sup 7}BED{sub 10} values were 124, 140, and 138 Gy, respectively. As T decreased from 7 to 0.01 days, the isobiologically effective prescription dose decreased by a factor of three. As expected, {sub TUMOR} {sup 7}BEDVH did not significantly change as a function of radionuclide half-life but varied by 10% due to radionuclide dose distribution. Variations in reported radiobiological parameters caused {sub TUMOR} {sup 7}BED{sub 10} to deviate by up to 46%. Over the range of {sub OAR}{alpha}/{beta} values, {sub OAR} {sup 7}BED{sub 10} varied by up to 41%, 3.1%, and 1.4% for the lens, optic nerve, and lacrimal gland, respectively. Conclusions: BEDVH permits evaluation of the relative biological effectiveness for brachytherapy implants. For eye plaques, {sub TUMOR}BEDVH and {sub OAR}BEDVH were sensitive to implant duration, which may be manipulated to affect outcomes.

61 RADIATION PROTECTION AND DOSIMETRY↗

SU-E-T-288: Dose Volume Population Histogram (DVPH): A New Method to Evaluate Intensity Modulated Proton Therapy Plans With Geometrical Uncertainties

Purpose: In Proton therapy, especially intensity modulated proton therapy(IMPT), the dose distribution shape is very sensitive to errors due to sharp dose gradients at the Bragg peaks. The concept of the conventional margin is based on the assumption that dose distribution is shifted rather than deformed due to geometrical uncertainties. The goal of this study is to access the validity of the margin concept as well as propose a new approach using Dose Volume Population Histogram (DVPH) in evaluating IMPT plans. Methods: For a prostate case, an intensity modulated proton therapy is optimized based on the conventional PTV based objective function. The plan is evaluated based on the PTV DVH and CTV DVPH (dose volume population histogram) which explicitly taking into account geometric uncertainties. The DVPH is calculated based on 2197 dose distributions at different CTV possible positions for both random and systematic errors. The DVPH with a 90% confidence level is used for the comparison. Results: The minimum dose of the CTV DVPH with a 90% confidence level is only about 18% of the prescribed dose, while the minimum dose of the PTV is 95%. For bladder DVHs, the D50 and D35 is 26% and 30%, compared to 65% and 70% of the prescribed dose from the bladder DVPH with 90% confidence level. Conclusion: The results showed that the PTV concept for ensuring the prescribed dose actually delivered to the CTV is invalid in proton therapy. The good PTV DVH might Result in an underdose to the target and should not be used for IMPT optimization. For OARs, the conventional evaluation approach underestimates dose volume end points. The new concept DVPH has been proved to provide a more accurate DVH evaluation in proton therapy.

60 APPLIED LIFE SCIENCES↗

SU-E-T-430: Feasibility Study On Using Overlap Volume Histogram to Predict the Dose Difference by Respiratory Motion

Purpose: The dose difference between three-dimensional dose (3D dose) and 4D dose which considers motion due to respiratory can be varied according to geometrical relationship between planning target volume (PTV) and organ at risk (OAR). The purpose of the study is to investigate the dose difference between 3D and 4D dose using overlap volume histogram (OVH) which is an indicator that quantify geometrical relationship between a PTV and an OAR. Methods: Five liver cancer patients who previously treated stereotactic body radiotherapy (SBRT) were investigated. Four-dimensional computed tomography (4DCT) images were acquired for all patients. ITV-based treatment planning was performed. 3D dose was calculated on the end-exhale phase image as a reference phase image. 4D dose accumulation was implemented from all phase images using dose warping technique used deformable image registration (DIR) algorithm (Horn and Schunck optical flow) in DIRART. In this study OVH was used to quantify geometrical relationship between a PTV and an OAR. OVH between a PTV and a selected OAR was generated for each patient case and compared for all cases. The dose difference between 3D and 4D dose for normal organ was calculated and compared for all cases according to OVH. Results: The 3D and 4D dose difference for OAR was analyzed using dose-volume histogram (DVH). On the basis of a specific point which corresponds to 10% of OAR volume overlapped with expanded PTV, mean dose difference was 34.56% in minimum OVH distance case and 13.36% in maximum OVH distance case. As the OVH distance increased, mean dose difference between 4D and 3D dose was decreased. Conclusion: The tendency of dose difference variation was verified according to OVH. OVH is seems to be indicator that has a potential to predict the dose difference between 4D and 3D dose. This work was supported by the Radiation Technology R&D program (No. 2013M2A2A7043498) and the Mid-career Researcher Program (2014R1A2A1A10050270) through the National Research Foundation of Korea funded by the Ministry of Science, ICT&Future Planning.

60 APPLIED LIFE SCIENCES↗

Flux Histograms for 2017 Analysis

Flux for 2017 Analysis histograms for FHC and RHC:- The fluxes are integrated over the fiducial volume limited by -176 < X <177, -172 < Y < 179 and 25 < Z < 1150 cm. The fluxes are PPFX corrected, and both, the hadron production and focusing systematics are included (see docs 23441 and 17608 for more details).- These fluxes have been made with the official FHC (RHC) ND MC CAFAna files using the function DeriveFlux from CAFAna/XSec/Flux.*.- The root files have two types of histograms: flux_N and fractional_uncertainty_N, where N is the neutrino type. The entries are normalized by 10^6 POT, m2 and the bin width.- The text files contain tables of the flux normalized by 10^6 POT and m2.- The fractional uncertainties are made by the hadron production and beam focusing uncertainties added in quadrature. This corresponds to the sigma fraction respect to the central value and it meant to be used to make an uncertainty band (the covariance matrix is not included yet).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Improved Figure of Merit for Feynman Histograms

Typically a FOM that takes into account the differences between each bin of the histograms, as compared to the magnitude of the combination of the corresponding uncertainties, is used. Because the uncertainties corresponding to the larger multiplet bins are inherently larger than those of the smaller multiplet bins, this type of FOM puts more weight on differences between smaller multiplet bins. New proposed FOM also takes into account sensitivity of leakage multiplication (which is most sensitive to higher multiplet bins) to each bin in the histogram.

97 MATHEMATICS AND COMPUTING↗

NMF-Based Anomaly Detection in CMS 2D Tracking Occupancy Histograms

The CMS experiment relies on Data Quality Monitoring (DQM) to ensure that recorded collision data are suitable for physics analysis. During LHC Run 3, each run contains many lumisections and tracking monitoring elements, making offline inspection challenging, especially for localized detector effects that may appear only for short periods of time. This poster presents an unsupervised machine-learning approach to identify anomalous lumisections in CMS tracking occupancy histograms using Non-Negative Matrix Factorization (NMF). The workflow uses offline CMS DQMIO tracking histograms retrieved with the CMS DIALS API and organized as two-dimensional occupancy maps for each lumisection. After selecting stable lumisections, the occupancy maps are normalized and arranged into a non-negative data matrix. The NMF model learns a compact set of basis patterns describing normal tracking occupancy. Each lumisection is then reconstructed from these learned components, and the reconstruction error is used as an anomaly score. Large residuals indicate occupancy patterns that deviate from normal detector behavior and are flagged for further inspection. This NMF-based approach provides a fast and interpretable way to flag lumisections whose tracking occupancy patterns differ from normal detector behavior. Preliminary studies show sensitivity to known tracking anomalies, and ongoing work is focused on validating the method across additional Run 3 Pixel and Strip detector issues.

Rodríguez Ramos, Iliomar [Puerto Rico U., Mayaguez↗

Method for determining a histogram of variable sample rate waveforms

A computer-implemented method comprises receiving a plurality of sampled data points, each data point including a y value and a t value; defining an array of bins, each bin identified by a unique number and including histogram data for a range of y values; for each consecutive pair of data points including a current data point and a next data point, determining a corresponding one of a plurality of linear equations, each linear equation defining a line between the current data point and the next data point; for each line, determining an amount of time that the y value of the line is within the range of values for each bin from the current data point to the next data point; and adding the time to the histogram data for each bin.

Tohlen, Michael Aaron↗

Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations

Abstract Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influence of the intense electrostatic field (10 10 Vm −1 ), makes them prone to dissociation with or without an exchange of energy amongst them. These processes can affect the analytical performance of atom probe tomography (APT). For instance, neutral molecules formed through dissociation may not be detected at all or with a time of flight no longer related to their mass, causing their loss from the analysis. Here, we evaluated the changes in the measured composition of FeO, Fe 2 O 3 and Fe 3 O 4 across a wide range of analysis conditions. Possible dissociation reactions are predicted by density-functional theory calculations considering the spin states of the molecules. The energetically favoured reactions are traced on to the multi-hit ion correlation histograms, to confirm their existence within experiments, using an automated Python-based routine. The detected reactions are carefully analyzed to reflect upon the influence of these neutrals from dissociation reactions on the performance of APT for analysing iron oxides.

74 ATOMIC AND MOLECULAR PHYSICS↗

Dose–volume histogram evaluation scheme for beam orientations in intensity-modulated radiation therapy

Beam orientations in intensity-modulated radiation therapy (IMRT) is an important, but difficult NP-hard optimization problem. A considerable part of this difficulty is due to the essential prerequisite of defining, appropriately, counter-intuitive criteria for a mathematical plan evaluation that coincides with the clinical judgment of the considered plan. Moreover, the quality of beam directions depends heavily on their intensities. Usually a stochastic selector is utilized for optimizing beam orientations, and the intensities are thus calculated many thousands of times, each time for a different selection of beam directions, resulting in excessive time complexity. Therefore, selecting an appropriate set of beam directions in IMRT is still a time-consuming manual trial-and-error search procedure that depends on intuition and empirical knowledge. To overcome these difficulties, this work utilizes the concept of dose–volume histogram (DVH), which is one of the main recognized quantitative measurement tools used for plan judgment, and presents a DVH evaluation scheme that parallelizes plan evaluation with clinical plan judgment. This scheme is then utilized to optimize the intensities of each individual beam, enabling it to be represented by its DVHs, produced for the different irradiated volumes. Finally, an evolutionary algorithm is employed to search for the best combination of those DVHs reflecting the clinical optimal. The presented methods have been applied to three real clinical examples. In comparison to the standard equally spaced beam plans, improvements were reported in all three cases. In comparison with the greedy algorithm, improvements were reported in those examples requiring more than five beam directions.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Histogram-free multicanonical Monte Carlo sampling to calculate the density of states

Here, we report a new multicanonical Monte Carlo algorithm to obtain the density of states for physical systems with continuous state variables in statistical mechanics. Our algorithm is able to obtain a closed-form expression for the density of states expressed in a chosen basis set, instead of a numerical array of finite resolution as in previous variants of this class of MC methods such as the multicanonical sampling and Wang–Landau sampling. This is enabled by storing the visited states directly and avoiding the explicit collection of a histogram. This practice also has the advantage of avoiding undesirable artificial errors caused by the discretization and binning of continuous state variables. Our results show that this scheme is capable of obtaining converged results with a much reduced number of Monte Carlo steps, leading to a significant speedup over existing algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Late Toxicity After Intensity-Modulated Radiation Therapy for Localized Prostate Cancer: An Exploration of Dose-Volume Histogram Parameters to Limit Genitourinary and Gastrointestinal Toxicity

Purpose: To characterize the late genitourinary (GU) and gastrointestinal (GI) toxicity for prostate cancer patients treated with intensity-modulated radiation therapy (IMRT) and propose dose-volume histogram (DVH) guidelines to limit late treatment-related toxicity. Methods and Materials: In this study 296 consecutive men were treated with IMRT for adenocarcinoma of the prostate. Most patients received treatment to the prostate with or without proximal seminal vesicles (90%), to a median dose of 76 Gy. Concurrent androgen deprivation therapy was given to 150 men (51%) for a median of 4 months. Late toxicity was defined by Common Toxicity Criteria version 3.0 as greater than 3 months after radiation therapy completion. Four groupings of DVH parameters were defined, based on the percentage of rectal or bladder tissue receiving 70 Gy (V{sub 70}), 65 Gy (V{sub 65}), and 40 Gy (V{sub 40}). These DVH groupings, as well as clinical and treatment characteristics, were correlated to maximal Grade 2+ GU and GI toxicity. Results: With a median follow-up of 41 months, the 4-year freedom from maximal Grade 2+ late toxicity was 81% and 91% for GU and GI systems, respectively, and by last follow-up, the rates of Grade 2+ GU and GI toxicity were 9% and 5%, respectively. On multivariate analysis, whole-pelvic IMRT was associated with Grade 2+ GU toxicity and age was associated with Grade 2+ GI toxicity. Freedom from Grade 2+ GI toxicity at 4 years was 100% for men with rectal V{sub 70} {<=}10%, V{sub 65} {<=}20%, and V{sub 40} {<=}40%; 92% for men with rectal V{sub 70} {<=}20%, V{sub 65} {<=}40%, and V{sub 40} {<=}80%; and 85% for men exceeding these criteria (p = 0.13). These criteria were more highly associated with GI toxicity in men aged {>=}70 years (p = 0.07). No bladder dose-volume relationships were associated with the risk of GU toxicity. Conclusions: IMRT is associated with low rates of severe GU or GI toxicity after treatment for prostate cancer. Rectal dose constraints may help limit late GI morbidity.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Dose Constraint for Minimizing Grade 2 Rectal Bleeding Following Brachytherapy Combined With External Beam Radiotherapy for Localized Prostate Cancer: Rectal Dose-Volume Histogram Analysis of 457 Patients

Purpose: To determine the rectal tolerance to Grade 2 rectal bleeding after I-125 seed brachytherapy combined with external beam radiotherapy (EBRT), based on the rectal dose-volume histogram. Methods and Materials: A total of 458 consecutive patients with stages T1 to T3 prostate cancer received combined modality treatment consisting of I-125 seed implantation followed by EBRT to the prostate and seminal vesicles. The prescribed doses of brachytherapy and EBRT were 100 Gy and 45 Gy in 25 fractions, respectively. The rectal dosimetric factors were analyzed for rectal volumes receiving >100 Gy and >150 Gy (R100 and R150) during brachytherapy and for rectal volumes receiving >30 Gy to 40 Gy (V30-V40) during EBRT therapy in 373 patients for whom datasets were available. The patients were followed from 21 to 72 months (median, 45 months) after the I-125 seed implantation. Results: Forty-four patients (9.7%) developed Grade 2 rectal bleeding. On multivariate analysis, age (p = 0.014), R100 (p = 0.002), and V30 (p = 0.001) were identified as risk factors for Grade 2 rectal bleeding. The rectal bleeding rate increased as the R100 increased: 5.0% (2/40 patients) for 0 ml; 7.5% (20/267 patients) for >0 to 0.5 ml; 11.0% (11/100 patients) for >0.5 to 1 ml; 17.9% (5/28 patients) for >1 to 1.5 ml; and 27.3% (6/22 patients) for >1.5 ml (p = 0.014). Grade 2 rectal bleeding developed in 6.4% (12/188) of patients with a V30 {<=}35% and in 14.1% (26/185) of patients with a V30 >35% (p = 0.02). When these dose-volume parameters were considered in combination, the Grade 2 rectal bleeding rate was 4.2% (5/120 patients) for a R100 {<=}0.5 ml and a V30 {<=}35%, whereas it was 22.4% (13/58 patients) for R100 of >0.5 ml and V30 of >35%. Conclusion: The risk of rectal bleeding was found to be significantly volume-dependent in patients with prostate cancer who received combined modality treatment. Rectal dose-volume analysis is a practical method for predicting the risk of development of Grade 2 rectal bleeding.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Rectal Bleeding After High-Dose-Rate Brachytherapy Combined With Hypofractionated External-Beam Radiotherapy for Localized Prostate Cancer: The Relationship Between Dose-Volume Histogram Parameters and the Occurrence Rate

Purpose: To determine the predictive risk factors for Grade 2 or worse rectal bleeding after high-dose-rate brachytherapy (HDR-BT) combined with hypofractionated external-beam radiotherapy (EBRT) for prostate cancer using dose-volume histogram analysis. Methods and Materials: The records of 216 patients treated with HDR-BT combined with EBRT were analyzed. The treatment protocols for HDR-BT were 5 Gy Multiplication-Sign five times in 3 days or 7 Gy Multiplication-Sign three, 10.5 Gy Multiplication-Sign two, or 9 Gy Multiplication-Sign two in 2 days. The EBRT doses ranged from 45 to 51 Gy with a fractional dose of 3 Gy. Results: In 20 patients Grade 2 or worse rectal bleeding developed, and the cumulative incidence rate was 9% at 5 years. By converting the HDR-BT and EBRT radiation doses into biologic effective doses (BED), the BED{sub 3} at rectal volumes of 5% and 10% in the patients who experienced bleeding were significantly higher than those in the remaining 196 patients. Univariate analysis showed that a higher rectal BED{sub 3-5%} and the use of fewer needles in brachytherapy were correlated with the incidence of bleeding, but BED{sub 3-5%} was found to be the only significant factor on multivariate analysis. Conclusions: The radiation dose delivered to small rectal lesions as 5% is important for predicting Grade 2 or worse rectal bleeding after HDR-BT combined with EBRT for prostate cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗