Capturing dynamical correlations using implicit neural representations.

Understanding the nature and origin of collective excitations in materials is of fundamental importance for unraveling the underlying physics of a many-body system. Excitation spectra are usually obtained by measuring the dynamical structure factor, S(Q, ω), using inelastic neutron or x-ray scattering techniques and are analyzed by comparing the experimental results against calculated predictions. We introduce a data-driven analysis tool which leverages 'neural implicit representations' that are specifically tailored for handling spectrographic measurements and are able to efficiently obtain unknown parameters from experimental data via automatic differentiation. In this work, we employ linear spin wave theory simulations to train a machine learning platform, enabling precise exchange parameter extraction from inelastic neutron scattering data on the square-lattice spin-1 antiferromagnet La2NiO4, showcasing a viable pathway towards automatic refinement of advanced models for ordered magnetic systems.

Femtosecond-Terawatt Hard X-Ray Pulse Generation with Chirped Pulse Amplification on a Free Electron Laser.

Advances of high intensity lasers have opened up the field of strong field physics and led to a broad range of technological applications. Recent x-ray laser sources and optics development makes it possible to obtain extremely high intensity and brightness at x-ray wavelengths. In this Letter, we present a system design that implements chirped pulse amplification for hard x-ray free electron lasers. Numerical modeling with realistic experimental parameters shows that near-transform-limit single-femtosecond hard x-ray laser pulses with peak power exceeding 1 TW and brightness exceeding 4×10^{35} s^{-1} mm^{-2} mrad^{-2}0.1% bandwdith^{-1} can be consistently generated. Realization of such beam qualities is essential for establishing systematic and quantitative understanding of strong field x-ray physics and nonlinear x-ray optics phenomena.

A machine learning photon detection algorithm for coherent x-ray ultrafast fluctuation analysis.

X-ray free electron laser experiments have brought unique capabilities and opened new directions in research, such as creating new states of matter or directly measuring atomic motion. One such area is the ability to use finely spaced sets of coherent x-ray pulses to be compared after scattering from a dynamic system at different times. This enables the study of fluctuations in many-body quantum systems at the level of the ultrafast pulse durations, but this method has been limited to a select number of examples and required complex and advanced analytical tools. By applying a new methodology to this problem, we have made qualitative advances in three separate areas that will likely also find application to new fields. As compared to the "droplet-type" models, which typically are used to estimate the photon distributions on pixelated detectors to obtain the coherent x-ray speckle patterns, our algorithm achieves an order of magnitude speedup on CPU hardware and two orders of magnitude improvement on GPU hardware. We also find that it retains accuracy in low-contrast conditions, which is the typical regime for many experiments in structural dynamics. Finally, it can predict photon distributions in high average-intensity applications, a regime which up until now has not been accessible. Our artificial intelligence-assisted algorithm will enable a wider adoption of x-ray coherence spectroscopies, by both automating previously challenging analyses and enabling new experiments that were not otherwise feasible without the developments described in this work.

CryoAI: Amortized Inference of Poses for Ab Initio Reconstruction of 3D Molecular Volumes from Real Cryo-EM Images.

Cryo-electron microscopy (cryo-EM) has become a tool of fundamental importance in structural biology, helping us understand the basic building blocks of life. The algorithmic challenge of cryo-EM is to jointly estimate the unknown 3D poses and the 3D electron scattering potential of a biomolecule from millions of extremely noisy 2D images. Existing reconstruction algorithms, however, cannot easily keep pace with the rapidly growing size of cryo-EM datasets due to their high computational and memory cost. We introduce cryoAI, an ab initio reconstruction algorithm for homogeneous conformations that uses direct gradient-based optimization of particle poses and the electron scattering potential from single-particle cryo-EM data. CryoAI combines a learned encoder that predicts the poses of each particle image with a physics-based decoder to aggregate each particle image into an implicit representation of the scattering potential volume. This volume is stored in the Fourier domain for computational efficiency and leverages a modern coordinate network architecture for memory efficiency. Combined with a symmetrized loss function, this framework achieves results of a quality on par with state-of-the-art cryo-EM solvers for both simulated and experimental data, one order of magnitude faster for large datasets and with significantly lower memory requirements than existing methods.

Automated prediction of lattice parameters from X-ray powder diffraction patterns.

A key step in the analysis of powder X-ray diffraction (PXRD) data is the accurate determination of unit-cell lattice parameters. This step often requires significant human intervention and is a bottleneck that hinders efforts towards automated analysis. This work develops a series of one-dimensional convolutional neural networks (1D-CNNs) trained to provide lattice parameter estimates for each crystal system. A mean absolute percentage error of approximately 10% is achieved for each crystal system, which corresponds to a 100- to 1000-fold reduction in lattice parameter search space volume. The models learn from nearly one million crystal structures contained within the Inorganic Crystal Structure Database and the Cambridge Structural Database and, due to the nature of these two complimentary databases, the models generalize well across chemistries. A key component of this work is a systematic analysis of the effect of different realistic experimental non-idealities on model performance. It is found that the addition of impurity phases, baseline noise and peak broadening present the greatest challenges to learning, while zero-offset error and random intensity modulations have little effect. However, appropriate data modification schemes can be used to bolster model performance and yield reasonable predictions, even for data which simulate realistic experimental non-idealities. In order to obtain accurate results, a new approach is introduced which uses the initial machine learning estimates with existing iterative whole-pattern refinement schemes to tackle automated unit-cell solution.

Nonuniform Flow Dynamics Probed by Nanosecond X-Ray Speckle Visibility Spectroscopy.

We report observations of nanosecond nonuniform colloidal dynamics in a free flowing liquid jet using ultrafast x-ray speckle visibility spectroscopy. Utilizing a nanosecond double-bunch mode, the Linac Coherent Light Source free electron laser produced pairs of femtosecond coherent hard x-ray pulses. By exploring anisotropy in the visibility of summed speckle patterns which relates to the correlation functions, we evaluate not only the average particle flow rate in a colloidal nanoparticle jet, but also the nonuniform flow field within. The methodology presented here establishes the foundation for the study of nano- and atomic-scale inhomogeneous fluctuations in complex matter using x-ray free electron laser sources.

Reducing the Hypertensive Effects of the Prolonged Surgical Tourniquet Using a Dual-Cuff Strategy: A Prospective Randomized Controlled Trial.

We evaluated whether moving the "line of crush" from thigh to the calf before onset of tourniquet-mediated hypertension would prevent or diminish it. We also evaluated any change in pain or functional outcome. Twenty adult patients were recruited and randomly assigned to either control or intervention groups. Inclusion criteria: any willing participant >18 years old with foot and/or ankle pathology requiring an operation lasting >90 minutes. Exclusion criteria included contraindication to general anesthesia, peripheral neuropathy affecting lower limbs of any etiology, or chronic pain requiring regular opiate analgesia. The intervention group received a thigh tourniquet for 60 minutes, after which a calf tourniquet was inflated and the thigh tourniquet was deflated. The control group received only a thigh tourniquet throughout surgery. At 90 minutes, the control group had mean arterial pressure of 86.8 mmHg, compared with the intervention group at 76.3 mmHg (p ≤ .014). At end of surgery, the difference had increased further (control 98.1 mmHg, intervention 78.3 mmHg (p ≤ .001). Moving the line of crush during limb tourniquet application prevents development of the hypertensive response. For cases in which a prolonged tourniquet application is required, a dual-tourniquet technique will prevent intraoperative hypertension and may influence long-term pain and function.

Current practice in the management of Rockwood type III acromioclavicular joint dislocations-National survey.

PURPOSE: Our aim was to conduct this survey among consultant shoulder surgeons in the United Kingdom to document the current management of Rockwood type III acromioclavicular joint (ACJ) injuries. METHODS: British Elbow and Shoulder Society Research Committee-approved online survey was used and 137 responses were collected within 3 months. RESULTS: One hundred percent of responders would treat type III injuries conservatively initially. Routine physiotherapy would be offered by 86% of surgeons. The patient's factors that influence the decision to consider surgery are pre-injury functional demand, current functional deficit, pain and patient request for surgery. Across all groups the mean time to surgical intervention from injury was 3.8 months. About 45% of all consultants would use the same technique for all cases and there were differences between the varieties of techniques used by surgeons, depending on their degree of experience. LockDown was the most widely used technique in all groups of patients. This was followed by Ligament Augmentation & Reconstruction System (LARS), hook plate and Arthroscopic TightRope/DogBone technique for acute injuries. LARS, modified Weaver-Dunn and ACJ resection were used most commonly after LockDown for delayed cases. CONCLUSION: Our survey revealed the current trends in clinical practice to treat symptomatic Rockwood type III ACJ injuries, but it also confirmed the controversial and complex management differences, which vary among shoulder surgeons in the United Kingdom.

The Linac Coherent Light Source.

The Linac Coherent Light Source (LCLS) at the SLAC National Accelerator Laboratory was the first hard X-ray free-electron laser (FEL) to operate as a user facility. After five years of operation, LCLS is now a mature FEL user facility. Our personal views about opportunities and challenges inherent to these unique light sources are discussed.

Does quality of life improve in octogenarians following cardiac surgery? A systematic review.

OBJECTIVES: Current outcome measures in cardiac surgery are largely described in terms of mortality. Given the changing demographic profiles and increasingly aged populations referred for cardiac surgery this may not be the most appropriate measure. Postoperative quality of life is an outcome of importance to all ages, but perhaps particularly so for those whose absolute life expectancy is limited by virtue of age. We undertook a systematic review of the literature to clarify and summarise the existing evidence regarding postoperative quality of life of older people following cardiac surgery. For the purpose of this review we defined our population as people aged 80 years of age or over. METHODS: A systematic review of MEDLINE, EMBASE, Cochrane Library, trial registers and conference abstracts was undertaken to identify studies addressing quality of life following cardiac surgery in patients 80 or over. RESULTS: Forty-four studies were identified that addressed this topic, of these nine were prospective therefore overall conclusions are drawn from largely retrospective observational studies. No randomised controlled data were identified. CONCLUSIONS: Overall there appears to be an improvement in quality of life in the majority of elderly patients following cardiac surgery, however there was a minority in whom quality of life declined (8-19%). There is an urgent need to validate these data and if correct to develop a robust prediction tool to identify these patients before surgery. Such a tool could guide informed consent, policy development and resource allocation.

LIFE: a sustainable solution for developing safe, clean fusion power.

The National Ignition Facility (NIF) at the Lawrence Livermore National Laboratory (LLNL) in California is currently in operation with the goal to demonstrate fusion energy gain for the first time in the laboratory-also referred to as "ignition." Based on these demonstration experiments, the Laser Inertial Fusion Energy (LIFE) power plant is being designed at LLNL in partnership with other institutions with the goal to deliver baseload electricity from safe, secure, sustainable fusion power in a time scale that is consistent with the energy market needs. For this purpose, the LIFE design takes advantage of recent advances in diode-pumped, solid-state laser technology and adopts the paradigm of Line Replaceable Units used on the NIF to provide high levels of availability and maintainability and mitigate the need for advanced materials development. The LIFE market entry plant will demonstrate the feasibility of a closed fusion fuel cycle, including tritium breeding, extraction, processing, refueling, accountability, and safety, in a steady-state power-producing device. While many fusion plant designs require large quantities of tritium for startup and operations, a range of design choices made for the LIFE fuel cycle act to reduce the in-process tritium inventory. This paper presents an overview of the delivery plan and the preconceptual design of the LIFE facility with emphasis on the key safety design principles being adopted. In order to illustrate the favorable safety characteristics of the LIFE design, some initial accident analysis results are presented that indicate potential for a more attractive licensing regime than that of current fission reactors.

In vivo performance of a liposomal vascular contrast agent for CT and MR-based image guidance applications.

PURPOSE: This study evaluated the in vivo performance of a liposome formulation that co-encapsulates iohexol and gadoteridol as a multimodal contrast agent for computed tomography (CT) and magnetic resonance (MR)-based image guidance applications. MATERIALS AND METHODS: The pharmacokinetics and biodistribution studies were conducted in Balb-C mice using high performance liquid chromatography (HPLC) and inductively coupled plasma atomic emission spectrometry (ICP-AES) to detect iohexol and gadoteridol concentrations. The imaging efficacy of this liposome system was assessed in New Zealand White rabbits using a clinical CT and a clinical 1.5 Tesla MR scanner. RESULTS: The vascular half-lives of the liposome encapsulated iohexol and gadoteridol in mice were found to be 18.4 +/- 2.4 and 18.1 +/- 5.1 h. When administered at the same dose the distribution (alpha phase) half-lives for the free contrast agents were 12.3 +/- 0.5 min (iohexol) and 7.6 +/- 0.9 min (gadoteridol); while, the elimination (beta phase) half-lives were 3.0 +/- 0.9 h for free iohexol and 3.0 +/- 1.3 h for free gadoteridol. The CT and MR signal increases were measured and correlated with the concentrations of iohexol and gadoteridol detected in plasma samples. CONCLUSION: The long in vivo circulation lifetime and simultaneous CT and MR signal enhancement provided by this liposome system make it a promising agent for image guidance applications.

A route to the brightest possible neutron source?

We review the potential to develop sources for neutron scattering science and propose that a merger with the rapidly developing field of inertial fusion energy could provide a major step-change in performance. In stark contrast to developments in synchrotron and laser science, the past 40 years have seen only a factor of 10 increase in neutron source brightness. With the advent of thermonuclear ignition in the laboratory, coupled to innovative approaches in how this may be achieved, we calculate that a neutron source three orders of magnitude more powerful than any existing facility can be envisaged on a 20- to 30-year time scale. Such a leap in source power would transform neutron scattering science.

Methoxy poly(ethylene glycol)-block-poly(delta-valerolactone) copolymer micelles for formulation of hydrophobic drugs.

Six amphiphilic diblock copolymers based on methoxy poly(ethylene glycol) (MePEG) and poly(delta-valerolactone) (PVL) with varying hydrophilic and hydrophobic block lengths were synthesized via a metal-free cationic polymerization method. MePEG-b-PVL copolymers were synthesized using MePEG with Mn = 2000 or Mn = 5000 as the macroinitiator. 1H NMR and GPC analyses confirmed the synthesis of diblock copolymers with relatively narrow molecular weight distributions (Mn/Mw = 1.05-1.14). DSC analysis revealed that the melting temperatures (Tm) of the copolymers (47-58 degrees C) approach the Tm of MePEG as the PVL content is decreased. MePEG-b-PVL copolymer aggregates loaded with the hydrophobic anti-cancer drug paclitaxel were found to have effective mean diameters ranging from 31 to 970 nm depending on the composition of the copolymers. A MePEG-b-PVL copolymer of a specific composition was found to form drug-loaded micelles of 31 nm in diameter with a narrow size distribution and improve the apparent aqueous solubility of paclitaxel by more than 9000-fold. The biological activity of paclitaxel formulated in the MePEG-b-PVL micelles was confirmed in human MCF-7 breast and A2780 ovarian cancer cells. Furthermore, the biocompatibility of the copolymers was established in CHO-K1 fibroblast cells using a cell viability assay. The in vitro hydrolytic and enzymatic degradation of the micelles was also evaluated over a period of one month. The present study indicates that the MePEG-b-PVL copolymers are suitable biomaterials for hydrophobic drug formulation and delivery.