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At least 253 records · Page 14

The Sugar Model: Catalytic Flow Reactor Dynamics of Pyruvaldehyde Synthesis from Triose Catalyzed by Poly-L-Lysine Contained in a Dialyzer

The formation of pyruvaldehyde from triose sugars was catalyzed by poly-L-lysine contained in a small dialyzer (100 MWCO) suspended in a much larger triose substrate reservoir. The polylysine confined in the dialyzer functioned as a catalytic flow reactor that constantly brought in triose from the substrate reservoir by diffusion to offset the drop in triose concentration within the reactor caused by its conversion to pyruvaldehyde. A 400 mM solution of poly-L-lysine contained in a 0.35 ml dialyzer placed in a 120 ml solution of triose substrate (pH 5.5, 40 C) generated pyruvaldehyde 11 -times faster than an a control reaction without the catalytic dialyzer. However, since the catalytic dialyzer's volume was 343-times smaller than the control reaction, the synthetic intensity (rate/volume) of pyruvaldehyde synthesis within the catalytic dialyzer was 3400-times greater than that of the control reaction and substrate solution. A similar result was obtained using a dialyzer with a 500 MWCO value. Acting as a catalytic flow reactor the polylysine catalytic dialyzer synthesized about 3.5 molecules of pyruvaldehyde per lysine residue in 7 days -- an amount of triose equal to twice the weight of the catalyst. At 7 days the catalytic activity of polylysine was 16% of its initial value, a result indicating catalyst-poisoning caused by reaction of pyruvaldehyde with the e-amino groups of polylysine. The dialyzer method of catalyst containment was selected it provides a simple, flexible, and easily manipulated experimental system for studying the dynamics and evolutionary development of confined autocatalytic processes related to the origin of life under anaerobic conditions.

Weber, Arthur L.↗

Supine Treadmill Exercise in Lower Body Negative Pressure Combined with Resistive Exercise Counteracts Bone Loss, Reduced Aerobic Upright Exercise Capacity and Reduced Muscle Strength

Long-term exposure to weightlessness leads to cardiovascular and musculoskeletal deconditioning. In this report, the effectiveness of combined supine treadmill exercise in a lower body negative pressure chamber (LBNPex) and flywheel resistive exercise (Rex) countermeasures was determined to prevent bone loss, reduced aerobic upright exercise capacity and reduced muscle strength. We hypothesized that exercise subjects would show less decrease in bone mineral density (BMD), peak oxygen consumption (VO2pk) and knee extensor strength (KES) than control subjects. Sixteen healthy female subjects participated in a 60-d 6(sup 0) head-down tilt bed rest (BR) study after providing written informed consent. Subjects were assigned to one of two groups: a non-exercising control group CON or an exercise group EX performing LBNPex 2-4 d/wk and Rex every 3rd-d. VO2pk was measured with a maximal, graded, upright treadmill test performed pre-BR and on 3-d after BR. BMD was assessed before and 3-d after BR. Isokinetic KES was measured before and 5-d after BR. Two-way repeated measures ANOVA were performed. Statistical significance was set at p less than 0.05. CON experienced a significant decrease in BMD in the trochanter (PRE: 0.670 plus or minus 0.045; POST: 0.646 plus or minus 0.352 g (raised dot) per square centimeter) and in the whole hip (PRE=0.894 plus or minus 0.059; POST: 0.858 plus or minus 0.057 g (raised dot) per square centimeter). BMD also decreased significantly in EX in the trochanter (PRE: 0.753 plus or minus 0.0617; POST: 0.741 plus or minus 0.061 g (raised dot) per square centimeter) and whole hip (PRE: 0.954 plus or minus 0.067; POST: 0.935 plus or minus 0.069 g (raised dot) per square centimeter). BMD losses were significantly less in EX than in CON subjects. VO2pk was significantly decreased in the CON after BR (PRE: 38.0 plus or minus 4.8; POST: 29.9 plus or minus 4.2 ml (raised dot) per kilogram per minute), but not in the EX (PRE: 39.0 plus or minus 2.0; POST: 37.8 plus or minus 1.9 ml (raised dot) per kilogram per minute). KES was significantly reduced by 30% in Con (PRE: 113 plus or minus 12; POST: 78 plus or minus 8 N-m), but was not different in EX (PRE: 126 plus or minus 25; POST: 115 plus or minus 25 N-m). The combination LBNPex and Rex during 60-d BR protects against cardiovascular and musculoskeletal deconditioning and may be efficacious countermeasure for prolonged space flight.

Meuche, Sabine↗

Modeling antiphase boundary energies of Ni 3 Al-based alloys using automated density functional theory and machine learning

Antiphase boundaries (APBs) are planar defects that play a critical role in strengthening Ni-based superalloys, and their sensitivity to alloy composition offers a flexible tuning parameter for alloy design. Here, we report a computational workflow to enable the development of sufficient data to train machine-learning (ML) models to automate the study of the effect of composition on the (111) APB energy in Ni 3 Al-based alloys. We employ ML to leverage this wealth of data and identify several physical properties that are used to build predictive models for the APB energy that achieve a cross-validation error of 0.033 J m –2 . We demonstrate the transferability of these models by predicting APB energies in commercial superalloys. Moreover, our use of physically motivated features such as the ordering energy and stoichiometry-based features opens the way to using existing materials properties databases to guide superalloy design strategies to maximize the APB energy.

36 MATERIALS SCIENCE↗

Enhanced production of taxadiene in Saccharomyces cerevisiae

Cost-effective production of the highly effective anti-cancer drug, paclitaxel (Taxol ® ), remains limited despite growing global demands. Low yields of the critical taxadiene precursor remains a key bottleneck in microbial production. In this study, the key challenge of poor taxadiene synthase (TASY) solubility in S. cerevisiae was revealed, and the strains were strategically engineered to relieve this bottleneck. Multi-copy chromosomal integration of TASY harbouring a selection of fusion solubility tags improved taxadiene titres 22-fold, up to 57 ± 3 mg/L at 30 °C at microscale, compared to expressing a single episomal copy of TASY. The scalability of the process was highlighted through achieving similar titres during scale up to 25 mL and 250 mL in shake flask and bioreactor cultivations, respectively at 20 and 30 °C. Maximum taxadiene titres of 129 ± 15 mg/L and 127 mg/L were achieved through shake flask and bioreactor cultivations, respectively, of the optimal strain at a reduced temperature of 20 °C. The results of this study highlight the benefit of employing a combination of molecular biology and bioprocess tools during synthetic pathway development, with which TASY activity was successfully improved by 6.5-fold compared to the highest literature titre in S. cerevisiae cell factories.

59 BASIC BIOLOGICAL SCIENCES↗

WISE 2005: LBNP Exercise and Flywheel Resistive Exercise as an Effective Countermeasure Combination

Long-term exposure to microgravity can cause a severe musculoskeletal loss and cardiovascular deconditioning in astronauts. In this report, the effectiveness of combined supine treadmill exercise in a lower body negative pressure chamber (LBNPex) and flywheel resistive exercise (Rex) countermeasures was determined to prevent bone loss, reduced aerobic upright exercise capacity and reduced muscle strength. We hypothesized that exercise subjects (EX) would show less decrease in bone mineral density (BMD), peak oxygen consumption (VO2pk) and knee extensor strength (KES) than control subjects (CON). Sixteen healthy female subjects (34 plus or minus 4yrs, 164 plus or minus 6.5cm, 58 plus or minus 5kg; mean plus or minus SD) participated in a 60-d 6 degree head-down tilt bed rest (BR) study after providing written informed consent. Subjects were assigned to one of two groups: a non- exercising CON group or an EX group performing LBNPex 2-4 d/wk and Rex every 3rd-d. VO2pk was measured with a maximal, graded, upright treadmill test performed pre-BR and on 3-d after BR. BMD was assessed pre-BR and 3-d after BR by dual energy x-ray absorptiometry total body DEXA scan (DEXA; HOLOGIC QDR 4500 Elite ). A Cybex dynamometer was employed to measure the isokinetic KES before and 5-d after BR. Two-way repeated measures ANOVA were performed with time as the repeated factor. Statistical significance was set at p less than 0.05. CON experienced a significant decrease in BMD in the trochanter (PRE: 0.670 0.045; POST: 0.646 0.352 g(raised dot) per square centimeter) and in the whole hip (PRE: 0.894 0.059; POST: 0.858 0.057 g(raised dot) per square centimeter). BMD also decreased significantly in EX in the trochanter (PRE: 0.753 plus or minus 0.0617; POST: 0.741 plus or minus 0.061 g(raised dot) per square centimeter) and whole hip (PRE: 0.954 plus or minus 0.067; POST: 0.935 plus or minus 0.069 g(raised dot) per square centimeter). BMD losses were significantly less in EX than in CON subjects. VO2pk was significantly decreased in the CON after BR (PRE: 38.0 plus or minus 4.8; POST: 29.9 plus or minus 4.2 ml(raised dot) per kilogram per minute), but not in the EX (PRE: 39.0 plus or minus 2.0; POST: 37.8 plus or minus 1.9 ml(raised dot) per kilogram per minute). KES was significantly reduced by 30% in CON (PRE: 113 plus or minus 12; POST: 78 plus or minus 8 N-m), but was not different in EX (PRE: 126 plus or minus 25; POST: 115 plus or minus 25 N-m). The combination LBNPex and Rex during 60-d BR protects against cardiovascular and musculoskeletal deconditioning and may be an efficacious countermeasure for prolonged space flight.

Meuche, S.↗

Postflight Quiet Stance Stability of Astronauts Following Recovery From a Simulated Fall

INTRODUCTION: Astronauts returning from space flight universally present with postural ataxia. Throughout the Space Shuttle Program, measurement of ataxia has concentrated on sway in the anterior-posterior plane. Implementation of an interdisciplinary pre- and postflight study (Functional Task Test, FTT) designed to evaluate both astronaut postflight functional performance and related physiological changes has allowed the investigation of postural instability by characterizing dynamic stabilographic sway patterns. METHODS: Six astronauts from short-duration (Shuttle) and three from long-duration (ISS) flights were required to recover from a simulated fall. Subjects with eyes open, wearing running shoes lay prone on the floor for 2 minutes and then quickly stood up, maintained a quiet stance for 3 minutes, arms relaxed along the side of the body, and feet comfortably placed on the force plate. Crewmembers were tested twice before flight, on landing day (Shuttle only), and 1, 6, and 30 days after flight. Anterior-posterior (AP) and medial-lateral (ML) center-of-pressure (COP) coordinates were calculated from the ground reaction forces collected at 500 Hz. The 3-minute quiet stance trial was broken into three 1-minute segments for stabilogram diffusion analysis. A mean sway speed (rate of change of COP displacement) was also calculated as an additional postural stability parameter. RESULTS/CONCLUSION: While there was considerable variation, most of crewmembers tested exhibited increased stochastic activity evidenced by larger short-term COP diffusion coefficients postflight in both the AP and ML planes, suggesting significant changes in postural control mechanisms, particularly control of lower limb muscle function. As expected, postural instability of ISS astronauts on the first day postflight was similar to that of Shuttle crewmembers on landing day. Recoveries of stochastic activity and mean sway speed to baseline levels were typically observed by the 30th day postflight for both long-duration and short-duration crewmembers. Dynamic postural stability characteristics obtained in this low-impact study complement the data measured with computerized dynamic posturography.

Reschke, M. F.↗

Liquid Sorption-Enhanced Haber–Bosch Process

The use of a liquid sorbent in a traditional Haber-Bosch process enables significant improvements in energy efficiency and potential cost savings for arguably the most important chemical process on the planet. The approach presented in this report employs an incompressible liquid sorbent that absorbs and releases ammonia (NH 3 ) under specific conditions. To achieve this, we investigate reactions of ammonia and pure phosphoric acid (H 3 PO 4 , PA), which rapidly neutralize to form an equilibrated solution of monoammonium phosphate (MAP) and diammonium phosphate (DAP) that functions as a reversible and regenerable sorbent. Through intimate contact of the gas-phase Haber-Bosch reaction mixture with this liquid absorbent, complete equilibrium uptake may be achieved in an appropriately sized separator, and facile separation occurs through the use of independent liquid and gas phases. Following depressurization and release of the ammonia product, only the incompressible fluid needs to be repressurized and returned to the reactor. This study documents proof-of-concept absorption and desorption experiments carried out in 75 mL batch reactors, predominantly charged with precise MAP and DAP mixtures that equilibrate at process-relevant temperatures and pressures. We then assemble the first thermodynamic relationships that underlie this advantaged separation strategy, validated by reactive force field (ReaxFF) interatomic potential simulations, and benchmarked with traditional separation routes via process modeling and technoeconomic analysis. The scale of energy consumption in the century-old Haber-Bosch process is massive, and the elegant liquid sorption approach reported here offers opportunities to enhance its energy efficiency for the next frontier of ammonia synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Measurement of transpiration in Pinus taeda L. and Liquidambar styraciflua L. in an environmental chamber using tritiated water

Transpiration rates of loblolly pine (Pinus taeda L.) and sweetgum (Liquidambar styraciflua L.) were measured at two different atmospheric water vapor pressure deficits (V.P.D.) in a controlled environment growth chamber using tritiated water as a tracer. The trees were maintained in a sealed plant bed containing a hydroponic nutrient solution into which labeled water (spike) was introduced. Samples of leaves, chamber air, spiked nutrient solution and control water were assayed for ratio-activity using liquid scintillation techniques to determine transpiration rates. The transpiration rate of sweetgum in ml./hr./gm. (4.95) was found to be 5 times greater than that of loblolly pine (1.03) at 1.84 V.P.D. and 8 times greater at 6.74 V.P.D. (15.99 for sweetgum vs. 2.19 for pine). Transpiration (based on measurements of leaf radioactivity) in both species rose with increasing deficit; however sweetgum increased its output by 3 times while pine only doubled its rate. Cyclical changes in transpiration rates were noted in both species; the sweetgum cycle required a 6 hour interval whereas the pine cycle required a 9 hour interval.

Levy, G. F.↗

Effects of spaceflight on human calf hemodynamics

Chronic microgravity may modify adaptations of the leg circulation to gravitational pressures. We measured resting calf compliance and blood flow with venous occlusion plethysmography, and arterial blood pressure with sphygmomanometry, in seven subjects before, during, and after spaceflight. Calf vascular resistance equaled mean arterial pressure divided by calf flow. Compliance equaled the slope of the calf volume change and venous occlusion pressure relationship for thigh cuff pressures of 20, 40, 60, and 80 mmHg held for 1, 2, 3, and 4 min, respectively, with 1-min breaks between occlusions. Calf blood flow decreased 41% in microgravity (to 1.15 +/- 0.16 ml x 100 ml(-1) x min(-1)) relative to 1-G supine conditions (1.94 +/- 0.19 ml x 100 ml(-1) x min(-1), P = 0.01), and arterial pressure tended to increase (P = 0.05), such that calf vascular resistance doubled in microgravity (preflight: 43 +/- 4 units; in-flight: 83 +/- 13 units; P < 0.001) yet returned to preflight levels after flight. Calf compliance remained unchanged in microgravity but tended to increase during the first week postflight (P > 0.2). Calf vasoconstriction in microgravity qualitatively agrees with the "upright set-point" hypothesis: the circulation seeks conditions approximating upright posture on Earth. No calf hemodynamic result exhibited obvious mechanistic implications for postflight orthostatic intolerance.

NASA Experiment Number 178294 2/2↗

OGLE-2015-BLG-1649Lb: A Gas Giant Planet around a Low-mass Dwarf

We report the discovery of an exoplanet from the analysis of the gravitational microlensing event OGLE-2015-BLG-1649 that challenges the core accretion model of planet formation and appears to support the disk instability model. The planet/host-star mass ratio is q = 7.2 × 10^(−3) and the projected separation normalized to the angular Einstein radius is s = 0.9. We conducted high-resolution follow-up observations using the Infrared Camera and Spectrograph (IRCS) camera on the Subaru telescope and are able to place an upper limit on the lens flux. From these measurements we are able to exclude all host stars greater than or equal in mass to a G-type dwarf. We conducted a Bayesian analysis with these new flux constraints included as priors resulting in estimates of the masses of the host star and planet. These are ML = 0.34 ± 0.19 M⊙ and M(p)=2.5 (+1.5,-1.4) M(Jup), respectively. The distance to the system is D(L)=4.23 (+1.51, -1.64) kpc. The projected star–planet separation is a(┴)=2.07 (+0.65,-0.77) au. The estimated relative lens-source proper motion, ~7.1 mas/yr, is fairly high and thus the lens can be better constrained if additional follow-up observations are conducted several years after the event.

M. Nagakane↗

Screening method for Enzyme-based liquefaction of corn stover pellets at high solids

Liquefaction of high solid loadings of unpretreated corn stover pellets has been demonstrated with rheology of the resulting slurries enabling mixing and movement within biorefinery bioreactors. However, some forms of pelleted stover do not readily liquefy, so it is important to screen out lots of unsuitable pellets before processing is initiated. This work reports a laboratory assay that rapidly assesses whether pellets have the potential for enzyme-based liquefaction at high solids loadings. Twenty-eight pelleted corn stover (harvested at the same time and location) were analyzed using 20 mL enzyme solutions (3 FPU cellulase/ g biomass) at 30 % w/v solids loading. Imaging together with measurement of reducing sugars were performed over 24-hours. Further, some samples formed concentrated slurries of 300 mg/mL (dry basis) in the small-scale assay, which was later confirmed in an agitated bioreactor. Also, the laboratory assay showed potential for optimizing enzyme formulations that could be employed for slurry formation.

Laboratory assay↗

Nanobody screening and machine learning guided identification of cross-variant anti-SARS-CoV-2 neutralizing heavy-chain only antibodies

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) continues to persist, demonstrating the risks posed by emerging infectious diseases to national security, public health, and the economy. Development of new vaccines and antibodies for emerging viral threats requires substantial resources and time, and traditional development platforms for vaccines and antibodies are often too slow to combat continuously evolving immunological escape variants, reducing their efficacy over time. Previously, we designed a next-generation synthetic humanized nanobody (Nb) phage display library and demonstrated that this library could be used to rapidly identify highly specific and potent neutralizing heavy chain-only antibodies (HCAbs) with prophylactic and therapeutic efficacy in vivo against the original SARS-CoV-2. In this study, we used a combination of high throughput screening and machine learning (ML) models to identify HCAbs with potent efficacy against SARS-CoV-2 viral variants of interest (VOIs) and concern (VOCs). To start, we screened our highly diverse Nb phage display library against several pre-Omicron VOI and VOC receptor binding domains (RBDs) to identify panels of cross-reactive HCAbs. Using HCAb affinity for SARS-CoV-2 VOI and VOCs (pre-Omicron variants) and model features from other published data, we were able to develop a ML model that successfully identified HCAbs with efficacy against Omicron variants, independent of our experimental biopanning workflow. This biopanning informed ML approach reduced the experimental screening burden by 78% to 90% for the Omicron BA.5 and Omicron BA.1 variants, respectively. The combined approach can be applied to other emerging viruses with pandemic potential to rapidly identify effective therapeutic antibodies against emerging variants.

Antibodies↗

Automated ICRF heating surrogate modeling via machine learning

This work introduces automated machine learning workflows that address critical bottlenecks in surrogate model development for Ion Cyclotron Range of Frequencies (ICRF) heating applications. The automated framework includes data analysis tools that transform raw datasets into actionable insights in seconds, replacing weeks of manual exploratory effort and ensuring consistent, reproducible dataset characterization. By integrating advanced hyperparameter optimization (HPO) methods including Bayesian optimization via BoTorch and Tree-structured Parzen Estimators (TPE), the framework significantly reduces model development time from weeks to hours, decreasing computational cost and required expertise, while enabling high-accuracy surrogate models. Compared to traditional hyperparameter scanning (HPS) techniques such as methodical, randomized, and grid searches, HPO methods achieve superior convergence and predictive performance, even when compared to already well-tuned reference models. On NSTX High Harmonic Fast Wave (HHFW) heating datasets, both Random Forest Regressor (RFR) and neural network surrogates demonstrate improved accuracy, achieving R 2 values beyond 0.97 and 0.98, respectively. The results show that while HPO gains are modest for robust architectures like RFR, they become essential for more sensitive models such as neural networks, highlighting the trade-offs across optimization strategies. Through automated workflows that eliminate manual hyperparameter tuning and require minimal ML expertise, this work enables widespread adoption of high-fidelity surrogate models across the fusion community for real-time plasma control, uncertainty quantification, rapid experimental scenario development, and integrated system optimization.

Sanchez-Villar, Alvaro [Princeton Plasma Physics L↗

wa-hls4ml: A Benchmark and Surrogate Models for hls4ml Resource and Latency Estimation

As machine learning (ML) is increasingly implemented in hardware to address real-time challenges in scientific applications, the development of advanced toolchains has significantly reduced the time required to iterate on various designs. These advancements have solved major obstacles, but also exposed new challenges. For example, processes that were not previously considered bottlenecks, such as hardware synthesis, are becoming limiting factors in the rapid iteration of designs. To mitigate these emerging constraints, multiple efforts have been undertaken to develop an ML-based surrogate model that estimates resource usage of ML accelerator architectures. We introduce wa-hls4ml, a benchmark for ML accelerator resource and latency estimation, and its corresponding initial dataset of over 680,000 fully connected and convolutional neural networks, all synthesized using hls4ml and targeting Xilinx FPGAs. The benchmark evaluates the performance of resource and latency predictors against several common ML model architectures, primarily originating from scientific domains, as exemplar models, and the average performance across a subset of the dataset. Additionally, we introduce GNN- and transformer-based surrogate models that predict latency and resources for ML accelerators. We present the architecture and performance of the models and find that the models generally predict latency and resources for the 75% percentile within several percent of the synthesized resources on the synthetic test dataset.

Hawks, Benjamin [Fermilab] (ORCID:0000000157000288↗

Outcomes of the DOE Workshop on Atmospheric Challenges for the Wind Energy Industry

The U.S. Department of Energy-funded Mesoscale-to-Microscale Coupling (MMC) project team planned and conducted a virtual Workshop on Atmospheric Challenges for the Wind Energy Industry on October 19 and 20, 2020. The goal of the workshop was to forge a dialog with the community, including industry representatives, on how modeling tools are currently being used, the present active atmospheric modeling research in support of wind energy, and required advancements in capabilities and technology to continue to advance wind energy deployment. The workshop was planned in collaboration with an industry advisory panel that included representatives from wind power plant developers, turbine manufacturers, and companies that provide resource assessment and forecasting services. The format of the workshop included panels from government research sponsors, visionaries from industry, and mixed panels of researchers discussing research status and needs. A shared keynote presentation from the Technical University of Denmark experts anchored the second day of the workshop. An emphasis was placed on understanding the research needs in the offshore environment. In addition, breakout opportunities were provided each day. On the first day, the breakout discussions addressed predesigned questions configured to elicit participants’ thoughts on needed research directions. The second-day breakouts treated three important technical topics through a combination of presentations and group conversations. Each workshop participant chose their breakout preference from among downscaling details, modeling for turbines, and using artificial intelligence for atmospheric modeling. The discussions were robust and productive. The outcomes of the workshop include archiving a series of recommendations from industry and the research community on research directions required to further advance wind energy deployment. Discussions confirmed the need for high-fidelity modeling but that there are specific areas of applicability and other areas where the time and cost of computation is prohibitive. In those cases, the high-fidelity models can inform low-order models that are more practical for real-time or widely deployed applications. Industry must consider the financial cost of performing more expensive modeling approaches, but industry engineers and researchers are using these approaches where there appears to be a return on investment. An emerging type of low-order model is based on machine learning (ML). Participants confirmed that there are many atmospheric phenomena that need to be modeled better, including low-level jets, cold air outbreaks, land-sea induced circulations, diurnal variability, thin stable boundary layers, dynamic changes such as from frontal passage, interaction of wakes and blockage, and more. For the offshore environment, there is wide agreement that some level of ocean-wave-atmospheric coupling is necessary to capture variations in rotor-level winds needed to plan and operate offshore wind plants. Another recurring recommendation is that more observations are needed, particularly for the offshore environment. Those observations should consider the needs for model improvement, both for physically based models and for ML models. Observations must capture atmospheric profiles of variables that are important to understanding and modeling atmospheric and oceanic phenomena that impact boundary layer winds. Models must be validated with data and the uncertainty quantified, particularly those that are sensitive to initial and boundary conditions. Finally, a repeated request was to consider the holistic needs of hybrid plants of wind, solar, and storage resources because those types of plants are likely to be the wave of the future. In addition, industry wishes to understand impacts of the resource under a changing climate for long-term planning.

17 WIND ENERGY↗

Aerosol and Cloud Detection Using Machine Learning Algorithms and Space-Based Lidar Data

Clouds and aerosols play a significant role in determining the overall atmospheric radiation budget, yet remain a key uncertainty in understanding and predicting the future climate system. In addition to their impact on the Earth’s climate system, aerosols from volcanic eruptions, wildfires, man-made pollution events and dust storms are hazardous to aviation safety and human health. Space-based lidar systems provide critical information about the vertical distributions of clouds and aerosols that greatly improve our understanding of the climate system. However, daytime data from backscatter lidars, such as the Cloud-Aerosol Transport System (CATS) on the International Space Station (ISS), must be averaged during science processing at the expense of spatial resolution to obtain sufficient signal-to-noise ratio (SNR) for accurately detecting atmospheric features. For example, 50% of all atmospheric features reported in daytime operational CATS data products require averaging to 60 km for detection. Furthermore, the single-wavelength nature of the CATS primary operation mode makes accurately typing these features challenging in complex scenes. This paper presents machine learning (ML) techniques that, when applied to CATS data, (1) increased the 1064 nm SNR by 75%, (2) increased the number of layers detected (any resolution) by 30%, and (3) enabled detection of 40% more atmospheric features during daytime operations at a horizontal resolution of 5 km compared to the 60 km horizontal resolution often required for daytime CATS operational data products. A Convolutional Neural Network (CNN) trained using CATS standard data products also demonstrated the potential for improved cloud-aerosol discrimination compared to the operational CATS algorithms for cloud edges and complex near-surface scenes during daytime.

lidar↗

Applying the ATOM drug discovery platform to small-molecule antivirals (Annual Report)

The objective of this project is to advance our understanding of the ML approaches needed to find the most potent inhibitor through an AI guided search that simultaneously optimizes for limited off-target safety activity and desirable pharmacokinetics (PK) properties. The methods will be tested for inhibiting SARS-CoV-2 activity through inhibition of the main protease as a demonstration, but the methodology will be developed to apply to any biothreat target using a small-molecule protein binding-based intervention, with limited experimental data. Computational experiments are conducted using our ATOM generative molecular design (GMD) loop software, which is the implementation of our AI/ML drug design pipeline.

59 BASIC BIOLOGICAL SCIENCES↗

Machine-Learning Microstructure for Inverse Material Design

Metallurgy and material design have thousands of years’ history and have played a critical role in the civilization process of humankind. The traditional trial-and-error method has been unprecedentedly challenged in the modern era when the number of components and phases in novel alloys keeps increasing, with high-entropy alloys as the representative. New opportunities emerge for alloy design in the artificial intelligence era. Here a successful machine-learning (ML) method is developed to identify the microstructure images with eye-challenging morphology for a number of martensitic and ferritic steels. Assisted by it, a new neural-network method is proposed for the inverse design of alloys with 20 components, which can accelerate the design process based on microstructure. The method is also readily applied to other material systems given sufficient microstructure images. This work lays the foundation for inverse alloy design based on microstructure images with extremely similar features.

36 MATERIALS SCIENCE↗