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Is the exquisite specificity of lymphocytes generated by thymic selection or due to evolution?

We have previously argued that the antigen receptors of T and B lymphocytes evolved to be sufficiently specific to avoid massive deletion of clonotypes by negative selection. Their optimal ‘specificity’ level, i.e., probability of binding any particular epitope, was shown to be inversely related to the number of self-antigens that the cells have to be tolerant to. Experiments have demonstrated that T lymphocytes also become more specific during negative selection in the thymus, because cells expressing the most crossreactive receptors have the highest likelihood of binding a self-antigen, and hence to be tolerized (i.e., deleted, anergized, or diverted into a regulatory T cell phenotype). Thus, there are two —not mutually exclusive— explanations for the exquisite specificity of T cells, one involving evolution and the other thymic selection. To better understand the impact of both, we extend a previously developed mathematical model by allowing for T cells with very different binding probabilities in the pre-selection repertoire. We confirm that negative selection tends to tolerize the most crossreactive clonotypes. As a result, the average level of specificity in the functional post-selection repertoire depends on the number of self-antigens, even if there is no evolutionary optimization of binding probabilities. However, the evolutionary optimal range of binding probabilities in the pre-selection repertoire also depends on the number of self-antigens. Species with more self antigens need more specific pre-selection repertoires to avoid excessive loss of T cells during thymic selection, and hence mount protective immune responses. We conclude that both evolution and negative selection are responsible for the high level of specificity of lymphocytes.

59 BASIC BIOLOGICAL SCIENCES↗

Flexible Proteins at the Origin of Life

Almost all modern proteins possess well-defined, relatively rigid scaffolds that provide structural preorganization for desired functions. Such scaffolds require the sufficient length of a polypeptide chain and extensive evolutionary optimization. How ancestral proteins attained functionality, even though they were most likely markedly smaller than their contemporary descendants, remains a major, unresolved question in the origin of life. On the basis of evidence from experiments and computer simulations, we argue that at least some of the earliest water-soluble and membrane proteins were markedly more flexible than their modern counterparts. As an example, we consider a small, evolved in vitro ligase, based on a novel architecture that may be the archetype of primordial enzymes. The protein does not contain a hydrophobic core or conventional elements of the secondary structure characteristic of modern water-soluble proteins, but instead is built of a flexible, catalytic loop supported by a small hydrophilic core containing zinc atoms. It appears that disorder in the polypeptide chain imparts robustness to mutations in the protein core. Simple ion channels, likely the earliest membrane protein assemblies, could also be quite flexible, but still retain their functionality, again in contrast to their modern descendants. This is demonstrated in the example of antiamoebin, which can serve as a useful model of small peptides forming ancestral ion channels. Common features of the earliest, functional protein architectures discussed here include not only their flexibility, but also a low level of evolutionary optimization and heterogeneity in amino acid composition and, possibly, the type of peptide bonds in the protein backbone.

Flexible protein↗

An Empirical Comparison of Seven Iterative and Evolutionary Function Optimization Heuristics

This report is a repository of the results obtained from a large scale empirical comparison of seven iterative and evolution-based optimization heuristics. Twenty-seven static optimization problems, spanning six sets of problem classes which are commonly explored in genetic algorithm literature, are examined. The problem sets include job-shop scheduling, traveling salesman, knapsack, binpacking, neural network weight optimization, and standard numerical optimization. The search spaces in these problems range from 2368 to 22040. The results indicate that using genetic algorithms for the optimization of static functions does not yield a benefit, in terms of the final answer obtained, over simpler optimization heuristics. Descriptions of the algorithms tested and the encodings of the problems are described in detail for reproducibility.

Baluja, Shumeet↗

Particle Swarm Optimization Toolbox

The Particle Swarm Optimization Toolbox is a library of evolutionary optimization tools developed in the MATLAB environment. The algorithms contained in the library include a genetic algorithm (GA), a single-objective particle swarm optimizer (SOPSO), and a multi-objective particle swarm optimizer (MOPSO). Development focused on both the SOPSO and MOPSO. A GA was included mainly for comparison purposes, and the particle swarm optimizers appeared to perform better for a wide variety of optimization problems. All algorithms are capable of performing unconstrained and constrained optimization. The particle swarm optimizers are capable of performing single and multi-objective optimization. The SOPSO and MOPSO algorithms are based on swarming theory and bird-flocking patterns to search the trade space for the optimal solution or optimal trade in competing objectives. The MOPSO generates Pareto fronts for objectives that are in competition. A GA, based on Darwin evolutionary theory, is also included in the library. The GA consists of individuals that form a population in the design space. The population mates to form offspring at new locations in the design space. These offspring contain traits from both of the parents. The algorithm is based on this combination of traits from parents to hopefully provide an improved solution than either of the original parents. As the algorithm progresses, individuals that hold these optimal traits will emerge as the optimal solutions. Due to the generic design of all optimization algorithms, each algorithm interfaces with a user-supplied objective function. This function serves as a "black-box" to the optimizers in which the only purpose of this function is to evaluate solutions provided by the optimizers. Hence, the user-supplied function can be numerical simulations, analytical functions, etc., since the specific detail of this function is of no concern to the optimizer. These algorithms were originally developed to support entry trajectory and guidance design for the Mars Science Laboratory mission but may be applied to any optimization problem.

Grant, Michael J.↗

Aerodynamic Shape Optimization using an Evolutionary Algorithm

A method for aerodynamic shape optimization based on an evolutionary algorithm approach is presented and demonstrated. Results are presented for a number of model problems to access the effect of algorithm parameters on convergence efficiency and reliability. A transonic viscous airfoil optimization problem-both single and two-objective variations is used as the basis for a preliminary comparison with an adjoint-gradient optimizer. The evolutionary algorithm is coupled with a transonic full potential flow solver and is used to optimize the inviscid flow about transonic wings including multi-objective and multi-discipline solutions that lead to the generation of pareto fronts. The results indicate that the evolutionary algorithm approach is easy to implement, flexible in application and extremely reliable.

Hoist, Terry L.↗

Plant Reload Optimization (prlo)

The PRLO framework is built on a modular and extensible architecture that tightly couples advanced evolutionary optimization algorithms with nuclear fuel depletion solvers (i.e., nuclear physics neutronics code). It supports exploring complex, high-dimensional design spaces constrained by user-specified operational, safety, and economic constraints. Objectives such as minimizing fresh fuel enrichment, flattening radial and axial power distributions, and maximizing discharge burnup are evaluated. PRLO’s equilibrium cycle optimization capability enables the identification of core configurations that maintain fuel cycle sustainability over extended planning horizons. Its integration with the RAVEN platform facilitates optimization of loading patterns or fuel shuffling schemes across multiple cycles. The interface with SIMULATE, a licensed industry-standard nodal code developed by Studsvik, ensures accurate neutronic and thermal-hydraulic feedback for reactor core design. PRLO’s automated workflow engine supports iterative design refinement, enabling utilities to streamline core design processes and meet evolving performance and regulatory targets.

Kim, Junyung [Idaho National Laboratory] (00090005↗

Evolutionary vs imitation learning for neuromorphic control at the edge*

Abstract Neuromorphic computing offers the opportunity to implement extremely low power artificial intelligence at the edge. Control applications, such as autonomous vehicles and robotics, are also of great interest for neuromorphic systems at the edge. It is not clear, however, what the best neuromorphic training approaches are for control applications at the edge. In this work, we implement and compare the performance of evolutionary optimization and imitation learning approaches on an autonomous race car control task using an edge neuromorphic implementation. We show that the evolutionary approaches tend to achieve better performing smaller network sizes that are well-suited to edge deployment, but they also take significantly longer to train. We also describe a workflow to allow for future algorithmic comparisons for neuromorphic hardware on control applications at the edge.

Schuman, Catherine↗

Multiobjective Hyperparameter Optimization for Deep Learning Interatomic Potential Training Using NSGA-II

Deep neural network (DNN) potentials are an emerging tool for simulation of dynamical atomistic systems, with the promise of quantum mechanical accuracy at speedups of 10000$\times$. As with other DNN methods, hyperparameters used during training can make a substantial difference in model accuracy, and optimal settings vary with dataset. To enable rapid tuning of hyperparameters for DNN potential training, we developed a scalable multiobjective optimization evolutionary algorithm for supercomputers and tested it on the Summit system at the Oak Ridge Leadership Computing Facility (OLCF). The multiobjective approach is required due to the coupling of two learned values defining the potential: the energy and force. Using a large-scale implementation of the NSGA-II algorithm adapted for training DNN potentials, we discovered several optimal multiobjective combinations, including best choices of activation functions, learning rate scaling scheme, and pairing of the two radial cutoffs used in the three dimensional descriptor function.

Coletti, Mark↗

Liquid-Cooled Heat Sink Optimization for Thermal Imbalance Mitigation in Wide-Bandgap Power Modules

Power semiconductor die placement on substrates used in high-power modules is generally optimized to minimize electrical parasitic (e.g., stray inductance, common-mode capacitance), taking into account the minimum spacing between semiconductor dies for thermal decoupling. The layout assumes sufficient heat spreading and transfer from dies to the cooling structure. Insulated metal substrate-based power module designs may lead to asymmetrical thermal resistance across the dies, which may cause significant temperature differences among the devices. Such unintentional thermal asymmetries can lead to oversizing the cooling system design or underusing the semiconductor power processing capability. This article proposes a thermal imbalance mitigation method that uses evolutionary optimized liquid-cooled heat sinks to improve the thermal loading among devices.

42 ENGINEERING↗

Inverse design of pore wall chemistry and topology through active learning of surface group interactions

Design of next-generation membranes requires a nanoscopic understanding of the effect of biologically inspired heterogeneous surface chemistries and topologies (roughness) on local water and solute behavior. In particular, the rejection of small, neutral solutes, such as boric acid, poses a heretofore unsolved challenge. In prior work, a computational inverse design technique using an evolutionary optimization successfully uncovered new surface design strategies for optimized transport of water over solutes in smooth, model pores consisting of two surface chemistries. However, extending such an approach to more complex (and realistic) scenarios involving many surface chemistries as well as surface roughness is challenging due to the expanded design space. In this work, we develop a new approach that uses active learning to optimize in a reduced feature space of surface group interactions, finding parameters that lead to their assembly into ordered, optimal patterns. This approach rapidly identifies novel surface functionalizations that maximize the difference in water and boric acid transport through the nanopore. Moreover, we find that the roughness of the nanopore wall, independent of its chemistry, can be leveraged to enhance transport selectivity: oscillations in the pore wall diameter optimally inhibit boric acid transport by creating energetic wells from which the solute must escape to transport down the pore. Furthermore, this proof-of-concept demonstrates the potential for active learning strategies, in concert with molecular simulations, to rapidly navigate complex design spaces of aqueous interfaces and is promising as a tool for engineering water-mediated surface interactions for a broad range of applications.

36 MATERIALS SCIENCE↗

Incorporating the Acclimation of Photosynthesis and Leaf Respiration in the Noah‐MP Land Surface Model: Model Development and Evaluation

Abstract Realistic simulation of leaf photosynthetic and respiratory processes is needed for accurate prediction of the global carbon cycle. These two processes systematically acclimate to long‐term environmental changes by adjusting photosynthetic and respiratory traits (e.g., the maximum photosynthetic capacity at 25°C ( V cmax,25 ) and the leaf respiration rate at 25°C ( R 25 )) following increasingly well‐understood principles. While some land surface models (LSMs) now account for thermal acclimation, they do so by assigning empirical parameterizations for individual plant functional types (PFTs). Here, we have implemented an Eco‐Evolutionary Optimality (EEO)‐based scheme to represent the universal acclimation of photosynthesis and leaf respiration to multiple environmental effects, and that therefore requires no PFT‐specific parameterizations, in a standard version of the widely used LSM, Noah MP. We evaluated model performance with plant trait data from a 5‐year experiment and extensive global field measurements, and carbon flux measurements from FLUXNET2015. We show that observed R 25 and V cmax,25 vary substantially both temporally and spatially within the same PFT ( C.V. >20%). Our EEO‐based scheme captures 62% of the temporal and 70% of the spatial variations in V cmax,25 (73% and 54% of the variations in R 25 ). The standard scheme underestimates gross primary production by 10% versus 2% for the EEO‐based scheme and generates a larger spread in r (correlation coefficient) across flux sites (0.79 ± 0.16 vs. 0.84 ± 0.1, mean ± S.D.). The standard scheme greatly overestimates canopy respiration (bias: ∼200% vs. 8% for the EEO scheme), resulting in less CO 2 uptake by terrestrial ecosystems. Our approach thus simulates climate‐carbon coupling more realistically, with fewer parameters.

Ren, Yanghang [Department of Earth System Science ↗

CO 2 fertilization of terrestrial photosynthesis inferred from site to global scales

Significance The magnitude of the CO 2 fertilization effect on terrestrial photosynthesis is uncertain because it is not directly observed and is subject to confounding effects of climatic variability. We apply three well-established eco-evolutionary optimality theories of gas exchange and photosynthesis, constraining the main processes of CO 2 fertilization using measurable variables. Using this framework, we provide robust observationally inferred evidence that a strong CO 2 fertilization effect is detectable in globally distributed eddy covariance networks. Applying our method to upscale photosynthesis globally, we find that the magnitude of the CO 2 fertilization effect is comparable to its in situ counterpart but highlight the potential for substantial underestimation of this effect in tropical forests for many reflectance-based satellite photosynthesis products.

59 BASIC BIOLOGICAL SCIENCES↗

Neuro-Spark: A Submicrosecond Spiking Neural Networks Architecture for In-Sensor Filtering

Neuro-Spark, which is a new neuromorphic architecture with a field-programmable gate array (FPGA) implementation for ultrafast spiking neural network (SNN) inference at the edge, facilitates smart-pixel in-sensor filtering for high-energy physics experiments at the Large Hadron Collider (LHC). Utilizing the evolutionary optimization for neuromorphic systems (EONS) training method, we generate compact SNN models with 91% signal efficiency, akin to convolutional neural networks but with half the parameters. However, deploying near the detector poses a challenge because the SNN must handle a sustained input data rate exceeding 1013 GB/s. To overcome this, we propose a novel hardware architecture that uses high-level synthesis to construct a tuned architecture for the EONS-trained SNN. In addition to the analysis and validation with an AMD Xilinx Artix-A7 FPGA, our solution consumes only ç24% of FPGA LUT and flipflops. We also introduce an innovative quantization method that reduces FPGA resource utilization by ç15% without compromising accuracy. Our FPGA implementation achieves computing latency of ç10 ns for smart-pixel application inference on an edge FPGA.

Miniskar, Narasinga Rao↗

Real-Time Evolution and Deployment of Neuromorphic Computing at The Edge

Extremely low power neuromorphic systems are well-suited for deployment to the edge for many applications. In many use cases of neuromorphic computing for control, a spiking neural network is trained off-line using a simulation and then deployed to a neuromorphic system at the edge, where it will operate without ongoing training or learning. However, it may be desirable to continue training or learning at the edge to refine or adapt to the real-world system. In this work, we propose an approach for performing real-time evolutionary optimization for spiking neural networks for neuromorphic deployment at the edge. In particular, we propose a combination of simulation and real-world evaluations, along with feedback from the real-world environment, to train spiking neural networks for continuous deployment to the edge. We show that the real-time evolution at the edge approach achieves comparable performance to an evolution approach that requires constant evaluation in the realworld environment.

Schuman, Catherine↗

Annual Research Briefs - 2000: Center for Turbulence Research

This report contains the 2000 annual progress reports of the postdoctoral Fellows and visiting scholars of the Center for Turbulence Research (CTR). It summarizes the research efforts undertaken under the core CTR program. Last year, CTR sponsored sixteen resident Postdoctoral Fellows, nine Research Associates, and two Senior Research Fellows, hosted seven short term visitors, and supported four doctoral students. The Research Associates are supported by the Departments of Defense and Energy. The reports in this volume are divided into five groups. The first group largely consists of the new areas of interest at CTR. It includes efficient algorithms for molecular dynamics, stability in protoplanetary disks, and experimental and numerical applications of evolutionary optimization algorithms for jet flow control. The next group of reports is in experimental, theoretical, and numerical modeling efforts in turbulent combustion. As more challenging computations are attempted, the need for additional theoretical and experimental studies in combustion has emerged. A pacing item for computation of nonpremixed combustion is the prediction of extinction and re-ignition phenomena, which is currently being addressed at CTR. The third group of reports is in the development of accurate and efficient numerical methods, which has always been an important part of CTR's work. This is the tool development part of the program which supports our high fidelity numerical simulations in such areas as turbulence in complex geometries, hypersonics, and acoustics. The final two groups of reports are concerned with LES and RANS prediction methods. There has been significant progress in wall modeling for LES of high Reynolds number turbulence and in validation of the v(exp 2) - f model for industrial applications.

Source record↗

Distributed Aviation Concepts and Technologies

Aviation has experienced one hundred years of evolution, resulting in the current air transportation system dominated by commercial airliners in a hub and spoke infrastructure. While the first fifty years involved disruptive technologies that required frequent vehicle adaptation, the second fifty years produced a stable evolutionary optimization of decreasing costs with increasing safety. This optimization has resulted in traits favoring a centralized service model with high vehicle productivity and cost efficiency. However, it may also have resulted in a system that is not sufficiently robust to withstand significant system disturbances. Aviation is currently facing rapid change from issues such as environmental damage, terrorism threat, congestion and capacity limitations, and cost of energy. Currently, these issues are leading to a loss of service for weaker spoke markets. These catalysts and a lack of robustness could result in a loss of service for much larger portions of the aviation market. The impact of other competing transportation services may be equally important as casual factors of change. Highway system forecasts indicate a dramatic slow down as congestion reaches a point of non-linearly increasing delay. In the next twenty-five years, there is the potential for aviation to transform itself into a more robust, scalable, adaptive, secure, safe, affordable, convenient, efficient and environmentally friendly system. To achieve these characteristics, the new system will likely be based on a distributed model that enables more direct services. Short range travel is already demonstrating itself to be inefficient with a centralized model, providing opportunities for emergent distributed services through air-taxi models. Technologies from the on-demand revolution in computers and communications are now available as major drivers for aviation on-demand adaptation. Other technologies such as electric propulsion are currently transforming the automobile industry, and will also significantly alter the functionality of future distributed aviation concepts. Many hurdles exist, including technology, regulation, and perception. Aviation has an inherent governmental role not present in other recent on-demand transformations, which may pose a risk of curtailing aviation democratization .

Moore, Mark D.↗

Game-Theoretic Modeling of Vegetation Composition, Structure, and Dynamics: Physical Constraints, Fundamental Processes, and Emergent Properties

Vegetation structural and compositional dynamics emerge from plant physiological and demographic processes, individual-based competition, vegetation-soil feedbacks, and environmental variations and disturbance events. Predicting long-term changes in vegetation requires scaling plant individual behavior to large scale ecosystem processes. In this presentation, we summarize our studies in the modeling of vegetation demographic processes, competitively dominant plant traits, plant hydraulic processes, and stochastic disturbance effects on ecosystems, and illustrate the roles of the underlying ecological processes and eco-evolutionary optimization in vegetation modeling. With the case studies of evolutionarily stable strategy of allocation, leaf traits, and plant hydraulic processes, we show how the ecosystem processes and vegetation dynamics are determined by the individual-based plant competition and variations of soil and climate conditions. The predictions of ecosystem carbon dynamics can be greatly different with those from the traditional “single-tree” models. We also discuss the tradeoffs of plant traits and evolutionarily optimal strategies in the modeling of terrestrial ecosystem dynamics in an Earth system model.

vegetation models↗