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DOE OSTI2024

Smooth Dispersion Is Physically Appropriate: Assessing and Amending the D4 Dispersion Model

The addition of dispersion corrections to density functionals is essential for accurate energy and geometry predictions. Among them, the D4 scheme is popular due to its low computational cost and high accuracy. However, due to its design, the D4 correction can occasionally lead to anomalies, such as unphysical curvature and bumps in the potential energy surface. We find these anomalies are common in the D4 model, although observable consequences are rarer than in the D3 model for reasons we explain. Nevertheless, we uncover instances of unphysical local minima and stationary points with the D4 scheme and propose two solutions that yield smoother dispersion energy as a function of nuclear position. One is trivial to implement, based on a smoother reparametrization of Gaussian weighting (D4S) to find the effective coordination number. The other replaces Gaussian weighting with soft linear interpolation (D4SL). These new approaches usually remove artificial extremum points, while maintaining accuracy.

Tkachenko, Nikolay V↗

DOE OSTI2016

WE-AB-BRA-12: Post-Implant Dosimetry in Prostate Brachytherapy by X-Ray and MRI Fusion

Purpose: For post-implant dosimetric assessment after prostate brachytherapy, CT-MR fusion approach has been advocated due to the superior accuracy on both seeds localization and soft tissue delineation. However, CT deposits additional radiation to the patient, and seed identification in CT requires manual review and correction. In this study, we propose an accurate, low-dose, and cost-effective post-implant dosimetry approach based on X-ray and MRI. Methods: Implanted seeds are reconstructed using only three X-ray fluoroscopy images by solving a combinatorial optimization problem. The reconstructed seeds are then registered to MR images using an intensity-based points-to-volume registration. MR images are first pre-processed by geometric and Gaussian filtering, yielding smooth candidate seed-only images. To accommodate potential soft tissue deformation, our registration is performed in two steps, an initial affine followed by local deformable registrations. An evolutionary optimizer in conjunction with a points-to-volume similarity metric is used for the affine registration. Local prostate deformation and seed migration are then adjusted by the deformable registration step with external and internal force constraints. Results: We tested our algorithm on twenty patient data sets. For quantitative evaluation, we obtained ground truth seed positions by fusing the post-implant CT-MR images. Seeds were semi-automatically extracted from CT and manually corrected and then registered to the MR images. Target registration error (TRE) was computed by measuring the Euclidean distances from the ground truth to the closest registered X-ray seeds. The overall TREs (mean±standard deviation in mm) are 1.6±1.1 (affine) and 1.3±0.8 (affine+deformable). The overall computation takes less than 1 minute. Conclusion: It has been reported that the CT-based seed localization error is ∼1.6mm and the seed localization uncertainty of 2mm results in less than 5% deviation of prostate D90. The average error of 1.3mm with our system outperforms the CT-based approach and is considered well within the clinically acceptable limit. Supported in part by NIH/NCI grant 5R01CA151395. The X-ray-based implant reconstruction method (US patent No. 8,233,686) was licensed to Acoustic MedSystems Inc.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Back-to-back inclusive dijets in DIS at small x: gluon Weizsäcker-Williams distribution at NLO

In [1], we performed the first complete computation of the back-to-back inclusive dijet cross-section in Deeply Inelastic Scattering (DIS) at small x Bj to next-to-leading order (NLO) in the Color Glass Condensate effective field theory (CGC EFT). We demonstrate here that for dijets with relative transverse momentum P ⊥ and transverse momentum imbalance q ⊥ , to leading power in q ⊥ /P ⊥ , the cross-section for longitudinally polarized photons can be fully factorized into the product of a perturbative impact factor and the non-perturbative Weizsäcker-Williams (WW) transverse momentum dependent (TMD) gluon distribution to NLO accuracy. The impact factor can further be expressed as the product of a universal soft factor which resums Sudakov double and single logs in P ⊥ /q ⊥ and a coefficient function given by a remarkably compact analytic expression. We show that in the CGC EFT the WW TMD satisfies a kinematically constrained JIMWLK renormalization group evolution in rapidity. This factorization formula is valid to all orders in Q s /q ⊥ for q ⊥ , Q s << P ⊥ , where Q s is the semi-hard saturation scale that grows with rapidity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

DFT-based insight into finite-temperature properties of ferroelectric perovskites with lone-pair: the case of CsGeX 3 (X = Cl, Br, I)

Ferroelectrics remain in the focus of scientific attention for decades owing to their fundamental and practical appeal. Recently, ferroelectricity has been demonstrated in semiconducting halide perovskites (Zhang et al 2022 Sci. Adv. 8 eabj5881), offering both a rare combination of ferroelectricity and semiconductivity in the same material and a possible alternative to the prevailing perovskite oxide ferroelectrics. We propose a route to simulating such materials at finite temperatures capable of reproducing key experimental and first-principle data, such as Curie temperature, phase transition sequence, spontaneous polarization, and soft mode frequencies. The key methodological finding is the superior performance of hybrid exchange correlation functionals in parametrization of effective Hamiltonians for ferroelectrics with lone pair. The parametrization for effective Hamiltonians for CsGeX 3 (X = Cl, Br, I) is reported. The application of methodology to study polarization reversal in CsGeX 3 allows for the development of a ‘minimalistic’ model for polarization reversal in ferroelectrics that provides an insight into the mechanisms of polarization reversal and its key features, such as the relationship between the coercive field, temperature, and AC field frequency. Importantly, the model reveals the origin of the well-known and ever-puzzling overestimation of coercive fields in computations. Furthermore, we report a variety of finite-temperature properties of CsGeX 3 ferroelectrics, such as dielectric susceptibility, pyroelectric coefficients, and energy storage density, which reveal that these halide perovskites possess properties comparable to their oxide counterparts. Here, we believe that our work provides significant methodological advancements, deepens fundamental understanding of ferroelectrics, and reveals the potential of halide perovskite ferroelectrics.

effective Hamiltonian↗

DOE OSTI2010

Anatomical background and generalized detectability in tomosynthesis and cone-beam CT

Purpose: Anatomical background presents a major impediment to detectability in 2D radiography as well as 3D tomosynthesis and cone-beam CT (CBCT). This article incorporates theoretical and experimental analysis of anatomical background ''noise'' in cascaded systems analysis of 2D and 3D imaging performance to yield ''generalized'' metrics of noise-equivalent quanta (NEQ) and detectability index as a function of the orbital extent of the (circular arc) source-detector orbit. Methods: A physical phantom was designed based on principles of fractal self-similarity to exhibit power-law spectral density ({kappa}/f{sup {beta}}) comparable to various anatomical sites (e.g., breast and lung). Background power spectra [S{sub B}(f)] were computed as a function of source-detector orbital extent, including tomosynthesis ({approx}10 deg. - 180 deg.) and CBCT (180 deg. +fan to 360 deg.) under two acquisition schemes: (1) Constant angular separation between projections (variable dose) and (2) constant total number of projections (constant dose). The resulting S{sub B} was incorporated in the generalized NEQ, and detectability index was computed from 3D cascaded systems analysis for a variety of imaging tasks. Results: The phantom yielded power-law spectra within the expected spatial frequency range, quantifying the dependence of clutter magnitude ({kappa}) and correlation ({beta}) with increasing tomosynthesis angle. Incorporation of S{sub B} in the 3D NEQ provided a useful framework for analyzing the tradeoffs among anatomical, quantum, and electronic noise with dose and orbital extent. Distinct implications are posed for breast and chest tomosynthesis imaging system design--applications varying significantly in {kappa} and {beta}, and imaging task and, therefore, in optimal selection of orbital extent, number of projections, and dose. For example, low-frequency tasks (e.g., soft-tissue masses or nodules) tend to benefit from larger orbital extent and more fully 3D tomographic imaging, whereas high-frequency tasks (e.g., microcalcifications) require careful, application-specific selection of orbital extent and number of projections to minimize negative effects of quantum and electronic noise. Conclusions: The complex tradeoffs among anatomical background, quantum noise, and electronic noise in projection imaging, tomosynthesis, and CBCT can be described by generalized cascaded systems analysis, providing a useful framework for system design and optimization.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2015

SU-E-J-222: Feasibility Study of MRI-Only Proton Therapy Planning

Purpose: To assess the dosimetric equivalence of MRI based proton planning vs. single energy x-ray CT. Methods: 8 glioblastoma patients were imaged with CT and MRI after surgical resection. T1-weighted 3DMPRAGE was used to delineate the GTV, which was subsequently rigidly registered to the CT volume. A pseudoCT was generated from the aligned MRI by combining segmentation and atlas-based approaches. The spatial resolution both for pseudo- and real CT was 0.6×0.6×2.5mm. Three orthogonal proton beams were simulated on the pseudoCT. Two co-planar beams were set on the axial plane. The third one was planned parallel to the cranio-caudal (CC) direction. Each beam was set to cover the GTV at 98% of the nominal dose (18Gy). The proton plan was copied and transferred to the real CT, including aperture/compensator geometry. Dose comparison between pseudoCT and CT plan was performed beam-by-beam by quantifying the range shift of dose profile on each slice of the GTV. The GTV’s V{sub 98} was computed for the CT. Results: For beams in axial plane the median absolute value of the range shift was 0.3mm, with 0.9mm and 1.4mm as 95th percentile and maximum, respectively. Worst scenarios were found for the CC beam, where we measured 1.1mm (median), 2.7mm (95thpercentile) and 5mm (maximum). Regardless the direction, beams passing through the surgical site, where metal (Titanium MRI-compatible) staples were present, were mostly affected by range shift. GTV’s V{sub 98} for CT was not lower than 99.3%. Conclusion: The study showed the clinical feasibility of an MRI-alone proton plan. Advantages include the possibility to rely on better soft tissue contrast for target and organs at risk delineation without the need of further CT scan and image registration. Additional investigation is required in presence of metal implants along the beam path and to account for partial volume effects due to slice thickness.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

WE-G-BRF-05: Feasibility of Markerless Motion Tracking Using Dual Energy Cone Beam Computed Tomography (DE-CBCT) Projections

Purpose: To compare markerless template-based tracking of lung tumors using dual energy (DE) cone-beam computed tomography (CBCT) projections versus single energy (SE) CBCT projections. Methods: A RANDO chest phantom with a simulated tumor in the upper right lung was used to investigate the effectiveness of tumor tracking using DE and SE CBCT projections. Planar kV projections from CBCT acquisitions were captured at 60 kVp (4 mAs) and 120 kVp (1 mAs) using the Varian TrueBeam and non-commercial iTools Capture software. Projections were taken at approximately every 0.53° while the gantry rotated. Due to limitations of the phantom, angles for which the shoulders blocked the tumor were excluded from tracking analysis. DE images were constructed using a weighted logarithmic subtraction that removed bony anatomy while preserving soft tissue structures. The tumors were tracked separately on DE and SE (120 kVp) images using a template-based tracking algorithm. The tracking results were compared to ground truth coordinates designated by a physician. Matches with a distance of greater than 3 mm from ground truth were designated as failing to track. Results: 363 frames were analyzed. The algorithm successfully tracked the tumor on 89.8% (326/363) of DE frames compared to 54.3% (197/363) of SE frames (p<0.0001). Average distance between tracking and ground truth coordinates was 1.27 +/− 0.67 mm for DE versus 1.83+/−0.74 mm for SE (p<0.0001). Conclusion: This study demonstrates the effectiveness of markerless template-based tracking using DE CBCT. DE imaging resulted in better detectability with more accurate localization on average versus SE. Supported by a grant from Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

The R-parity violating decays of charginos and neutralinos in the B-L MSSM

The B - L MSSM is the MSSM with three right-handed neutrino chiral multiplets and gauged B - L symmetry. The B - L symmetry is broken by the third family right-handed sneutrino acquiring a VEV, thus spontaneously breaking R -parity. Within a natural range of soft supersymmetry breaking parameters, it is shown that a large and uncorrelated number of initial values satisfy all present phenomenological constraints; including the correct masses for the W ± , Z 0 bosons, having all sparticles exceeding their present lower bounds and giving the experimentally measured value for the Higgs boson. For this “valid” set of initial values, there are a number of different LSPs, each occurring a calculable number of times. We plot this statistically and determine that among the most prevalent LSPs are chargino and neutralino mass eigenstates. In this paper, the R -parity violating decay channels of charginos and neutralinos to standard model particles are determined, and the interaction vertices and decay rates computed analytically. These results are valid for any chargino and neutralino, regardless of whether or not they are the LSP. For chargino and neutralino LSPs, we will — in a subsequent series of papers — present a numerical study of their RPV decays evaluated statistically over the range of associated valid initial points.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Effective data sampling strategies and boundary condition constraints of physics-informed neural networks for identifying material properties in solid mechanics

Material identification is critical for understanding the relationship between mechanical properties and the associated mechanical functions. However, material identification is a challenging task, especially when the characteristic of the material is highly nonlinear in nature, as is common in biological tissue. In this work, we identify unknown material properties in continuum solid mechanics via physics-informed neural networks (PINNs). To improve the accuracy and efficiency of PINNs, we develop efficient strategies to nonuniformly sample observational data. We also investigate different approaches to enforce Dirichlet-type boundary conditions (BCs) as soft or hard constraints. Finally, we apply the proposed methods to a diverse set of time-dependent and time-independent solid mechanic examples that span linear elastic and hyperelastic material space. The estimated material parameters achieve relative errors of less than 1%. As such, this work is relevant to diverse applications, including optimizing structural integrity and developing novel materials.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrödinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗

DOE OSTI2023

A review of the shear rheology of carbon black suspensions

The microstructural link to the rheology of carbon black suspensions has recently become clear as a result of advances in computational and experimental methods. This understanding reveals the important role of the restructuring, build-up, and break-up of carbon black agglomerates in simple shear, rationalized by a dimensionless balance of the hydrodynamic forces acting to break the agglomerates apart against the cohesive forces holding them together (i.e., the Mason number). The Mason number not only can predict the origin of reversible thixotropy seen in carbon black suspensions observed at higher shear intensities, but can also be used to rationalize the evolution of microstructure at lower shear intensities. This review focuses on carbon black suspension behavior, but the insights derived from carbon black suspensions are broadly applicable to a diverse class of soft matter including colloidal gels relevant to a variety of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

QCD–Gravity Double Copy in Regge Asymptotics: From \(2\rightarrow n\) Amplitudes to Radiation in Shockwave Collisions

This paper discusses multi-particle production in QCD and in gravity at ultrarelativistic energies, their double-copy relations, and strong parallels in emergent shockwave dynamics. Dispersive techniques are applied to derive the BFKL equation for multi-gluon production in Regge asymptotics. Identical methods apply in gravity and are captured by a gravitational Lipatov equation. The building blocks in both cases are Lipatov vertices and reggeized propagators satisfying double-copy relations; in gravity, Weinberg’s soft theorem is recovered as a limit of the Lipatov framework. BFKL evolution in QCD generates wee parton states of maximal occupancy characterized by an emergent semi-hard saturation scale. Renormalization group equations in the Color Glass Condensate (CGC) EFT describe wee parton correlations and their rapidity evolution. A shockwave picture of deeply inelastic scattering and hadron–hadron collisions follows, with multi-particle production described by Cutkosky’s rules in strong time-dependent fields. Gluon radiation in the CGC EFT has a double copy in gravitational shockwave collisions, with a similar correspondence applicable between gluon and graviton shockwave propagators. Possible extensions of this semi-classical double copy are outlined for computing multi-particle production in gravitational shockwave collisions, self-force and tidal contributions, and classical and quantum noise in the focusing of geodesics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Systematic Evaluation of Backdoor Data Poisoning Attacks on Image Classifiers

Backdoor data poisoning attacks have recently been demonstrated in computer vision research as a potential safety risk for machine learning (ML) systems. Traditional data poisoning attacks manipulate training data to induce unreliability of an ML model, whereas backdoor data poisoning attacks maintain system performance unless the MLmodel is presented with an input containing an embedded“trigger” that provides a predetermined response advantageous to the adversary. Our work builds upon prior back-door data-poisoning research for ML image classifiers and systematically assesses different experimental conditions including types of trigger patterns, persistence of trigger patterns during retraining, poisoning strategies, architectures (ResNet-50, NasNet, NasNet-Mobile), datasets (Flowers, CIFAR-10), and potential defensive regularization techniques (Contrastive Loss, Logit Squeezing, Manifold Mixup,Soft-Nearest-Neighbors Loss). Experiments yield four key findings. First, the success rate of backdoor poisoning at-tacks varies widely, depending on several factors, including model architecture, trigger pattern and regularization technique. Second, we find that poisoned models are hard to detect through performance inspection alone. Third, regularization typically reduces backdoor success rate, although it can have no effect or even slightly increase it, depending on the form of regularization. Finally, backdoors inserted through data poisoning can be rendered ineffective after just a few epochs of additional training on a small set of clean data without affecting the model’s performance.

Truong, Loc T.↗

DOE OSTI2011

The ADS/QCD correspondence and exclusive processes

The AdS/CFT correspondence between theories in AdS space and conformal field theories in physical space-time provides an analytic, semi-classical, color-confining model for strongly-coupled QCD. The soft-wall AdS/QCD model, modified by a positive-sign dilaton metric, leads to a remarkable one-parameter description of nonperturbative hadron dynamics at zero quark mass, including a zero-mass pion and meson and baryon Regge spectra of linear trajectories with the same slope in orbital angular momentum L and radial quantum number n. One also predicts the form of the non-perturbative effective coupling alpha^AdS/s (Q) and its Beta-function which agrees with the effective coupling alphag1 extracted from the Bjorken sum rule. Light-front holography, which connects the fifth-dimensional coordinate of AdS space z to an invariant impact separation variable zeta, allows one to compute the analytic form of the frame-independent light-front wave functions, the fundamental entities which encode hadron properties as well as decay constants, form factors, deeply-virtual Compton scattering, exclusive heavy hadron decays, and other exclusive scattering amplitudes. One thus obtains a relativistic description of hadrons in QCD at the amplitude level with dimensional counting for exclusive reactions at high momentum transfer. As specific examples, we discuss the behavior of the pion and nucleon form factors in the space-like and time-like regions. We also review the phenomenology of exclusive processes including some anomalous empirical results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Image-based novel fault detection with deep learning classifiers using hierarchical labels

One important characteristic of modern fault classification systems is the ability to flag the system when faced with previously unseen fault types. This work considers the unknown fault detection capabilities of deep neural network-based fault classifiers. Specifically, we propose a methodology on how, when available, labels regarding the fault taxonomy can be used to increase unknown fault detection performance without sacrificing model performance. To achieve this, we propose to utilize soft label techniques to improve the state-of-the-art deep novel fault detection techniques during the training process and novel hierarchically consistent detection statistics for online novel fault detection. Lastly, we demonstrated increased detection performance on novel fault detection in inspection images from the hot steel rolling process, with results well replicated across multiple scenarios and baseline detection methods.

42 ENGINEERING↗

DOE OSTI2016

Spontaneous wrinkling of soft matter by energetic deposition of Cr and Au

Wrinkling of stiff thin films deposited on compliant substrates is an effect that has been broadly investigated. However, wrinkling consequent to metal ion implantation has been less studied. In the work described here, we have explored the sub-micron wrinkling phenomena that spontaneously occur when metal ions (Au and Cr) are implanted with energy of a few tens of electron volts (49 eV for Au and 72 eV for Cr) into a compliant material (PDMS). This very low energy ion implantation was performed using a Filtered Cathodic Vacuum Arc technique, a process often referred to as energetic deposition or energetic condensation. For comparison, Au and Cr depositions with similar doses were also done using a sputtering technique (with lower particle energy of approximately 2 eV), and no wrinkle formation was then observed. In this way, we can discuss the role of ion energy in wrinkle formation. Depth profiles of the implanted material were calculated using the Tridyn computer simulation code for each metal, for several implantation doses. UV-vis absorption spectroscopy analysis confirmed the presence of metal nanoparticles. Atomic Force Microscopy imaging with spectral processing was used to compare the wrinkle morphology for each case investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Self-replication with magnetic dipolar colloids

Colloidal self-replication represents an exciting research frontier in soft matter physics. Currently, all reported self-replication schemes involve coating colloidal particles with stimuli-responsive molecules to allow switchable interactions. In this paper, we introduce a scheme using ferromagnetic dipolar colloids and preprogrammed external magnetic fields to create an autonomous self-replication system. Interparticle dipole-dipole forces and periodically varying weak-strong magnetic fields cooperate to drive colloid monomers from the solute onto templates, bind them into replicas, and dissolve template complexes. We present three general design principles for autonomous linear replicators, derived from a focused study of a minimalist sphere-dimer magnetic system in which single binding sites allow formation of dimeric templates. We show via statistical models and computer simulations that our system exhibits nonlinear growth of templates and produces nearly exponential growth (low error rate) upon adding an optimized competing electrostatic potential. Lastly, we devise experimental strategies for constructing the required magnetic colloids based on documented laboratory techniques. We also present qualitative ideas about building more complex self-replicating structures utilizing magnetic colloids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

MO-C-17A-03: A GPU-Based Method for Validating Deformable Image Registration in Head and Neck Radiotherapy Using Biomechanical Modeling

Purpose: Deformable image registration (DIR) plays a pivotal role in head and neck adaptive radiotherapy but a systematic validation of DIR algorithms has been limited by a lack of quantitative high-resolution groundtruth. We address this limitation by developing a GPU-based framework that provides a systematic DIR validation by generating (a) model-guided synthetic CTs representing posture and physiological changes, and (b) model-guided landmark-based validation. Method: The GPU-based framework was developed to generate massive mass-spring biomechanical models from patient simulation CTs and contoured structures. The biomechanical model represented soft tissue deformations for known rigid skeletal motion. Posture changes were simulated by articulating skeletal anatomy, which subsequently applied elastic corrective forces upon the soft tissue. Physiological changes such as tumor regression and weight loss were simulated in a biomechanically precise manner. Synthetic CT data was then generated from the deformed anatomy. The initial and final positions for one hundred randomly-chosen mass elements inside each of the internal contoured structures were recorded as ground truth data. The process was automated to create 45 synthetic CT datasets for a given patient CT. For instance, the head rotation was varied between +/− 4 degrees along each axis, and tumor volumes were systematically reduced up to 30%. Finally, the original CT and deformed synthetic CT were registered using an optical flow based DIR. Results: Each synthetic data creation took approximately 28 seconds of computation time. The number of landmarks per data set varied between two and three thousand. The validation method is able to perform sub-voxel analysis of the DIR, and report the results by structure, giving a much more in depth investigation of the error. Conclusions: We presented a GPU based high-resolution biomechanical head and neck model to validate DIR algorithms by generating CT equivalent 3D volumes with simulated posture changes and physiological regression.

60 APPLIED LIFE SCIENCES↗