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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 559 records · Page 31

Superconductivity in the Li-B-C system at 100 GPa

Layer Li-B-C compounds have been shown to have feasible superconductivity. Using the adaptive genetic algorithm, we predict the structures of the Li-B-C system at 100 GPa. Here we identify several low-enthalpy metallic phases with stoichiometries of Li B 2 C, Li B 3 C, Li 2 BC 2 , Li 3 B 2 C 3 , Li 3 BC, and Li 5 BC. Using a fast screening method of electron-phonon interaction, we find that Li B 3 C is a promising candidate for superconductivity. The consecutive calculations using the full Brillouin zone confirm the existence of the strong electron-phonon coupling (EPC) in this system. The anharmonic B-C phonon modes near the zone center provide the major contribution to the EPC. The EPC constant is 1.40, and the estimated critical temperature is 22 K. In this paper, we indicate that superconductivity can also happen without a layered structural motif in the Li-B-C system. We also demonstrate an effective strategy for crystal structure prediction of superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Adaptive language model training for molecular design

Abstract The vast size of chemical space necessitates computational approaches to automate and accelerate the design of molecular sequences to guide experimental efforts for drug discovery. Genetic algorithms provide a useful framework to incrementally generate molecules by applying mutations to known chemical structures. Recently, masked language models have been applied to automate the mutation process by leveraging large compound libraries to learn commonly occurring chemical sequences (i.e., using tokenization) and predict rearrangements (i.e., using mask prediction). Here, we consider how language models can be adapted to improve molecule generation for different optimization tasks. We use two different generation strategies for comparison, fixed and adaptive. The fixed strategy uses a pre-trained model to generate mutations; the adaptive strategy trains the language model on each new generation of molecules selected for target properties during optimization. Our results show that the adaptive strategy allows the language model to more closely fit the distribution of molecules in the population. Therefore, for enhanced fitness optimization, we suggest the use of the fixed strategy during an initial phase followed by the use of the adaptive strategy. We demonstrate the impact of adaptive training by searching for molecules that optimize both heuristic metrics, drug-likeness and synthesizability, as well as predicted protein binding affinity from a surrogate model. Our results show that the adaptive strategy provides a significant improvement in fitness optimization compared to the fixed pre-trained model, empowering the application of language models to molecular design tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells

Materials optimization for organic solar cells (OSCs) is a highly active field, with many approaches using empirical experimental synthesis, computational brute force to screen a subset of chemical space, or generative machine learning methods that often require significant training sets. While these methods may find high-performing materials, they can be inefficient and time-consuming. Genetic algorithms (GAs) are an alternative approach, allowing for the “virtual synthesis” of molecules and a prediction of their “fitness” for some property, with new candidates suggested based on good characteristics of previously generated molecules. In this work, a GA is used to discover high-performing unfused non-fullerene acceptors (NFAs) based on an empirical prediction of power conversion efficiency (PCE) and provides design rules for future work. The electron-withdrawing/donating strength, as well as the sequence and symmetry, of those units are examined. The utilization of a GA over a brute-force approach resulted in speedups up to 1.8 × 10 12 . New types of units, not frequently seen in OSCs, are suggested, and in total 5426 NFAs are discovered with the GA. Of these, 1087 NFAs are predicted to have a PCE greater than 18%, which is roughly the current record efficiency. While the symmetry of the sequence showed no correlation with PCE, analysis of the sequence arrangement revealed that higher performance can be achieved with a donor core and acceptor end groups. Future NFA designs should consider this strategy as an alternative to the current A-D-A'-D-A architecture.

14 SOLAR ENERGY↗

Multi-Objective Optimization of Uranium Target Assembly–3: A Comparison of Genetic and Traditional Methods

Commonly produced as a byproduct of uranium fission, 99 Mo is a key medical isotope that is in high demand in the United States. An international goal is to switch from medical isotope production technologies that require highly enriched uranium to medical isotope production technologies that require only low-enriched uranium. Niowave Inc. is contributing to this goal by developing an accelerator-driven subcritical assembly called the Uranium Target Assembly (UTA). This work compares the performance of Dakota’s Multi-Objective Genetic Algorithm (MOGA) against traditional sensitivity analysis in the neutronic optimization of the UTA-3 system. The design objectives are k-eigenvalue (k eff ) and natural uranium fission power, which are directly correlated with the amount of 99 Mo produced. Dakota:MOGA did not perform as well as human engineering ingenuity in optimization studies with high numbers of input parameters, such as fuel rod type selection and fuel rod placement. However, Dakota:MOGA did outperform traditional sensitivity analysis in optimization studies with fewer than 20 parameters and revealed the degree to which each parameter influences the optimal design space for k eff and natural uranium fission power (to a lesser extent). As the design model became more complex in the final stage of design, the computational resources required to calculate the design objective values in the Monte Carlo N-Particle transport code from selected input parameter combinations limited Dakota:MOGA’s performance, and, unfortunately, human intervention was required to discern the optimal design space. In conclusion, future work will attempt to reduce computational resource constraints by incorporating areduced-order neutronics model into the optimization cycle.

Accelerator-driven systems↗

An Iterative Optimization Strategy for Nuclear Reactor Design

Optimization of a complex system involves the determination of optimum values for a set of design parameters to meet a specific set of objectives on the quantities of interest (QOI) wherein, the design parameters are a subset of the input parameters, and the QOIs are determined from the output parameters. Particularly, when the parameter space is large, optimization necessitates a significant number of executions of the simulator to obtain a desired solution in tolerance limits. When the simulations are expensive in terms of computation time, an emulator, based on regression methods is useful for predictions. This work presents a novel methodology that uses an iterative hybrid global optimization method (GOM) using genetic algorithms (GA), and simulated annealing (SA) model coupled (HYBGASA) with a Gaussian process regression method based emulator (GPMEM) to optimize a set of input parameters based on a set of defined objectives in a nuclear reactor power system. Hereafter this iterative hybrid method comprising of HYBGASA, and GPMEM would be called as 'IHGOM'. In addition to optimization, IHGOM iteratively updates the trial data, obtained from the neighborhood of the near optimal solution, used to train the GPMEM in order to reduce regression errors. The objective is to develop, model and analyze IHGOM and apply it to an optimization problem in the design of a nuclear reactor. Development and analysis of IHGOM and its implementation in a nuclear reactor power system problem is a significant contribution to the optimization and the nuclear engineering communities. The objective of this work is to develop IHGOM and apply it to an optimization problem in the design of a nuclear reactor. The research involves the development and analysis of a novel optimization strategy, IHGOM. The feasibility analysis involves the optimization of a set of defined parameters in the design and development of a complex system. A GCFBR reactor power system with a set of defined objectives and parameters based on criticality and depletion studies have been characterized as the complex system. Development and analysis of IHGOM and its implementation in an optimization problem in the design of a GCFBR is a significant contribution to the optimization and the nuclear engineering communities. In particular based on the literature review, a coupled GOM and GPMEM method for optimization and regression error reduction in nuclear engineering domain has never been explored. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Optimizing pressurized-water reactor equilibrium cycle using a novel loading pattern encoding and rule-based genetic crossover operators

This work presents an extended multi-batch approach applied in shuffling scheme optimization for equilibrium cycle for pressurized water reactors using Genetic Algorithms (GAs). A new ruled based GA crossover operator called Inherited Location and Batch (ILB) was introduced to enhance offsprings reproduction efficiency specialized for equilibrium cycle optimization problem. This approach was implemented within the Plant ReLoad Optimization (PRLO) framework and validated using a generic reactor model based on the AP1000 design, with core parameters calculated via the CASMO/SIMULATE software package. The ILB approach is then applied for both single and multi-objective problems in maximizing cycle length and core average exposure while minimizing the average enrichment of the 57 fresh fuel assemblies (FAs) per cycle. The optimal solutions are selected based on their dominance to the objectives from all feasible solutions. This research identified three optimal solutions satisfied safety constraints: The first solution minimizes feed enrichment costs with a cycle length of 338.8 days and core exposure of 25.39 MWd/MT; the second solution extends cycle length to 361.2 days, with the highest core exposure of 26.84 MWd/MT, using 3.75 wt% average fuel enrichment; the third solution balances both objectives with a cycle length of 349.6 days, core exposure of 25.82 MWd/MT with a slight enrichment increase compared to the first solution. Collectively, these findings underscore the efficiency and effectiveness of the proposed approach in achieving practical multi-objective optimal equilibrium cycle designs using GAs optimizer.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Predicting interface structure using the minima hopping method

Here, we adapt the minima hopping method (MHM) to the problem of interfacial structure prediction and apply it to study a canonical problem, the tilt grain boundaries in SrTiO 3 . Our method employs a hybrid approach by first exploring the potential energy surface (PES) of different grain boundary samplings with an empirical force field, among which the fifteen candidates with lower energies are then refined using ab initio density functional theory (DFT) calculations. During the exploratory stage, we bias the search using a local order parameter to primarily sample various reconstructions in the vicinity of the interface, while preserving the crystallinity of the bulk regions. We further enhance the search by incorporating initial structures with rigid body displacements to account for translational variations between bulk phases, enabling the MHM to effectively generate both stoichiometric and nonstoichiometric SrTiO 3 Σ⁢3(111)[110] and Σ⁢3(112)[110] grain boundaries. From an algorithmic standpoint, MHM outperforms earlier studies based on genetic algorithms (GA) by identifying more stable interfacial structures of several SrTiO 3 grain boundaries. The performance of the present implementation of the MHM approach is primarily limited by exploring an approximate description of the PES with a rather simple Buckingham potential. This limitation leads to variations in performance when compared to approaches utilizing more advanced surrogate PES models, such as direct DFT-PES sampling or GA with the embedded atom method (EAM). Despite the present limitations, the MHM approach is able to yield interfacial structures with comparable or lower interfacial energies in specific cases, such as Σ⁢3(111)[110] Γ=1, ±0.5 and Σ⁢3(112)[110] Γ= ±1, −2, underscoring the robustness of the MHM approach even with a simple approximation of the DFT PES. The MHM interfacial structure prediction method thus offers an efficient approach to understanding the grain boundaries and heterointerfaces at the atomic scale, providing an important prerequisite for effective materials design.

density functional theory↗

XES_Neo_Public

XES Neo is a fitting software that was based on the already approved EXAFS Neo genetic algorithm fitting software code. Using the principles of genetics, data fitting is done for x-ray emission spectroscopy data. Using the EXAFS Neo open source code, as well as the open source xes_neo code written by other collaborators, a new final repository for XES Neo was created with several necessary changes for general user use.

Humiston, Alaina [Los Alamos National Laboratory]↗

Detecting Arsenic Contamination Using Satellite Imagery and Machine Learning

Arsenic, a potent carcinogen and neurotoxin, affects over 200 million people globally. Current detection methods are laborious, expensive, and unscalable, being difficult to implement in developing regions and during crises such as COVID-19. This study attempts to determine if a relationship exists between soil’s hyperspectral data and arsenic concentration using NASA’s Hyperion satellite. It is the first arsenic study to use satellite-based hyperspectral data and apply a classification approach. Four regression machine learning models are tested to determine this correlation in soil with bare land cover. Raw data are converted to reflectance, problematic atmospheric influences are removed, characteristic wavelengths are selected, and four noise reduction algorithms are tested. The combination of data augmentation, Genetic Algorithm, Second Derivative Transformation, and Random Forest regression (R 2 =0.840 and normalized root mean squared error (re-scaled to [0,1]) = 0.122) shows strong correlation, performing better than past models despite using noisier satellite data (versus lab-processed samples). Three binary classification machine learning models are then applied to identify high-risk shrub-covered regions in ten U.S. states, achieving strong accuracy (=0.693) and F1-score (=0.728). Overall, these results suggest that such a methodology is practical and can provide a sustainable alternative to arsenic contamination detection.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Optimal Integration of Departure and Arrivals in Terminal Airspace

Coordination of operations with spatially and temporally shared resources such as route segments, fixes, and runways improves the efficiency of terminal airspace management. Problems in this category include scheduling and routing, thus they are normally difficult to solve compared with pure scheduling problems. In order to reduce the computational time, a fast time algorithm formulation using a non-dominated sorting genetic algorithm (NSGA) was introduced in this work and applied to a test case based on existing literature. The experiment showed that new method can solve the whole problem in fast time instead of solving sub-problems sequentially with a window technique. The results showed a 60% or 406 second delay reduction was achieved by sharing departure fixes (more details on the comparison with MILP results will be presented in the final paper). Furthermore, the NSGA algorithm was applied to a problem in LAX terminal airspace, where interactions between 28% of LAX arrivals and 10% of LAX departures are resolved by spatial segregation, which may introduce unnecessary delays. In this work, spatial segregation, temporal segregation, and hybrid segregation were formulated using the new algorithm. Results showed that spatial and temporal segregation approaches achieved similar delay. Hybrid segregation introduced much less delay than the other two approaches. For a total of 9 interacting departures and arrivals, delay reduction varied from 4 minutes to 6.4 minutes corresponding flight time uncertainty from 0 to 60 seconds. Considering the amount of flights that could be affected, total annual savings with hybrid segregation would be significant.

high density terminal↗

Optimal Integration of Departures and Arrivals in Terminal Airspace

Coordination of operations with spatially and temporally shared resources, such as route segments, fixes, and runways, improves the efficiency of terminal airspace management. Problems in this category are, in general, computationally difficult compared to conventional scheduling problems. This paper presents a fast time algorithm formulation using a non-dominated sorting genetic algorithm (NSGA). It was first applied to a test problem introduced in existing literature. An experiment with a test problem showed that new methods can solve the 20 aircraft problem in fast time with a 65% or 440 second delay reduction using shared departure fixes. In order to test its application in a more realistic and complicated problem, the NSGA algorithm was applied to a problem in LAX terminal airspace, where interactions between 28% of LAX arrivals and 10% of LAX departures are resolved by spatial separation in current operations, which may introduce unnecessary delays. In this work, three types of separations - spatial, temporal, and hybrid separations - were formulated using the new algorithm. The hybrid separation combines both temporal and spatial separations. Results showed that although temporal separation achieved less delay than spatial separation with a small uncertainty buffer, spatial separation outperformed temporal separation when the uncertainty buffer was increased. Hybrid separation introduced much less delay than both spatial and temporal approaches. For a total of 15 interacting departures and arrivals, when compared to spatial separation, the delay reduction of hybrid separation varied between 11% or 3.1 minutes and 64% or 10.7 minutes corresponding to an uncertainty buffer from 0 to 60 seconds. Furthermore, as a comparison with the NSGA algorithm, a First-Come-First-Serve based heuristic method was implemented for the hybrid separation. Experiments showed that the results from the NSGA algorithm have 9% to 42% less delay than the heuristic method with varied uncertainty buffer sizes.

terminal airspace↗

Coupled Low-thrust Trajectory and System Optimization via Multi-Objective Hybrid Optimal Control

The optimization of low-thrust trajectories is tightly coupled with the spacecraft hardware. Trading trajectory characteristics with system parameters ton identify viable solutions and determine mission sensitivities across discrete hardware configurations is labor intensive. Local independent optimization runs can sample the design space, but a global exploration that resolves the relationships between the system variables across multiple objectives enables a full mapping of the optimal solution space. A multi-objective, hybrid optimal control algorithm is formulated using a multi-objective genetic algorithm as an outer loop systems optimizer around a global trajectory optimizer. The coupled problem is solved simultaneously to generate Pareto-optimal solutions in a single execution. The automated approach is demonstrated on two boulder return missions.

Spacecraft Systems↗

A Computational Framework to design 3D stiffness gradient acoustic metamaterials for impedance matching

Acoustic waves play a crucial role in various applications, including medical imaging, non-destructive testing, and sonar systems. One of the significant challenges in these applications is impedance matching, which is essential for minimizing reflections and maximizing the transfer of acoustic energy between different media. Acoustic metamaterials offer a promising solution to this challenge. In addition to impedance control, gradient stiffness can enhance structural efficiency and enable spatial control of wave propagation, making it a valuable feature in acoustic metamaterial design. In this pa- per, we present our developed computational method to design 3D stiffness gradient acoustic metamaterials for impedance matching. The key steps in our approach include generating initial designs using a periodic covariance function to provide unit cells that are both periodic on the boundaries and randomly formed inside the unit cell. Furthermore, we integrated manufacturing constraints into the design process, ensuring that the structures are interconnected for fabrication. We propose two computational optimization algorithms: GenUnit, based on a non-dominated sorting genetic algorithm (NSGA-II), and MLMatch, which leverages differentiable machine learning. The two approaches are not separate contributions but complementary com- ponents of a unified framework. GenUnit requires no training data and directly interfaces with physics-based simulations, making it highly accurate but slower for large-scale exploration. In contrast, MLMatch is data-hungry during training but, once trained, enables near-instantaneous inference and broad design-space coverage. Together, they form a hybrid strategy: ML- Match rapidly explores the global design space, and GenUnit provides local refinement with high-fidelity accuracy. This balance between training cost, inference time, and precision is the motivation for including both methods in the same study. We applied this dual-algorithm framework to generate two metallic-based metamaterial designs that match the acoustic impedance of water while exhibiting a controlled gradient in stiffness (from stiff to soft). The stiffness gradient is particularly advantageous in applications where one side of the structure must interface with soft or sensitive surfaces, such as human tissue or delicate components. Here, this work paves the way for improved materials in various acoustic applications, particularly in ultrasound devices, by providing better impedance.

Metamaterial↗

Structural properties of small rhodium clusters

We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Co-evolution for Problem Simplification

This paper explores a co-evolutionary approach applicable to difficult problems with limited failure/success performance feedback. Like familiar "predator-prey" frameworks this algorithm evolves two populations of individuals - the solutions (predators) and the problems (prey). The approach extends previous work by rewarding only the problems that match their difficulty to the level of solut,ion competence. In complex problem domains with limited feedback, this "tractability constraint" helps provide an adaptive fitness gradient that, effectively differentiates the candidate solutions. The algorithm generates selective pressure toward the evolution of increasingly competent solutions by rewarding solution generality and uniqueness and problem tractability and difficulty. Relative (inverse-fitness) and absolute (static objective function) approaches to evaluating problem difficulty are explored and discussed. On a simple control task, this co-evolutionary algorithm was found to have significant advantages over a genetic algorithm with either a static fitness function or a fitness function that changes on a hand-tuned schedule.

Haith, Gary L.↗

Strategy Developed for Selecting Optimal Sensors for Monitoring Engine Health

Sensor indications during rocket engine operation are the primary means of assessing engine performance and health. Effective selection and location of sensors in the operating engine environment enables accurate real-time condition monitoring and rapid engine controller response to mitigate critical fault conditions. These capabilities are crucial to ensure crew safety and mission success. Effective sensor selection also facilitates postflight condition assessment, which contributes to efficient engine maintenance and reduced operating costs. Under the Next Generation Launch Technology program, the NASA Glenn Research Center, in partnership with Rocketdyne Propulsion and Power, has developed a model-based procedure for systematically selecting an optimal sensor suite for assessing rocket engine system health. This optimization process is termed the systematic sensor selection strategy. Engine health management (EHM) systems generally employ multiple diagnostic procedures including data validation, anomaly detection, fault-isolation, and information fusion. The effectiveness of each diagnostic component is affected by the quality, availability, and compatibility of sensor data. Therefore systematic sensor selection is an enabling technology for EHM. Information in three categories is required by the systematic sensor selection strategy. The first category consists of targeted engine fault information; including the description and estimated risk-reduction factor for each identified fault. Risk-reduction factors are used to define and rank the potential merit of timely fault diagnoses. The second category is composed of candidate sensor information; including type, location, and estimated variance in normal operation. The final category includes the definition of fault scenarios characteristic of each targeted engine fault. These scenarios are defined in terms of engine model hardware parameters. Values of these parameters define engine simulations that generate expected sensor values for targeted fault scenarios. Taken together, this information provides an efficient condensation of the engineering experience and engine flow physics needed for sensor selection. The systematic sensor selection strategy is composed of three primary algorithms. The core of the selection process is a genetic algorithm that iteratively improves a defined quality measure of selected sensor suites. A merit algorithm is employed to compute the quality measure for each test sensor suite presented by the selection process. The quality measure is based on the fidelity of fault detection and the level of fault source discrimination provided by the test sensor suite. An inverse engine model, whose function is to derive hardware performance parameters from sensor data, is an integral part of the merit algorithm. The final component is a statistical evaluation algorithm that characterizes the impact of interference effects, such as control-induced sensor variation and sensor noise, on the probability of fault detection and isolation for optimal and near-optimal sensor suites.

Source record↗

Adaptively resizing populations: Algorithm, analysis, and first results

Deciding on an appropriate population size for a given Genetic Algorithm (GA) application can often be critical to the algorithm's success. Too small, and the GA can fall victim to sampling error, affecting the efficacy of its search. Too large, and the GA wastes computational resources. Although advice exists for sizing GA populations, much of this advice involves theoretical aspects that are not accessible to the novice user. An algorithm for adaptively resizing GA populations is suggested. This algorithm is based on recent theoretical developments that relate population size to schema fitness variance. The suggested algorithm is developed theoretically, and simulated with expected value equations. The algorithm is then tested on a problem where population sizing can mislead the GA. The work presented suggests that the population sizing algorithm may be a viable way to eliminate the population sizing decision from the application of GA's.

Smith, Robert E.↗

Development and Application of a Tool for Optimizing Composite Matrix Viscoplastic Material Parameters

This document describes a recently developed analysis tool that enhances the resident capabilities of the Micromechanics Analysis Code with the Generalized Method of Cells (MAC/GMC) and its application. MAC/GMC is a composite material and laminate analysis software package developed at NASA Glenn Research Center. The primary focus of the current effort is to provide a graphical user interface (GUI) capability that helps users optimize highly nonlinear viscoplastic constitutive law parameters by fitting experimentally observed/measured stress-strain responses under various thermo-mechanical conditions for braided composites. The tool has been developed utilizing the MATrix LABoratory (MATLAB) (The Mathworks, Inc., Natick, MA) programming language. Illustrative examples shown are for a specific braided composite system wherein the matrix viscoplastic behavior is represented by a constitutive law described by seven parameters. The tool is general enough to fit any number of experimentally observed stress-strain responses of the material. The number of parameters to be optimized, as well as the importance given to each stress-strain response, are user choice. Three different optimization algorithms are included: (1) Optimization based on gradient method, (2) Genetic algorithm (GA) based optimization and (3) Particle Swarm Optimization (PSO). The user can mix and match the three algorithms. For example, one can start optimization with either 2 or 3 and then use the optimized solution to further fine tune with approach 1. The secondary focus of this paper is to demonstrate the application of this tool to optimize/calibrate parameters for a nonlinear viscoplastic matrix to predict stress-strain curves (for constituent and composite levels) at different rates, temperatures and/or loading conditions utilizing the Generalized Method of Cells. After preliminary validation of the tool through comparison with experimental results, a detailed virtual parametric study is presented wherein the combined effects of temperature and loading rate on the predicted response of a braided composite is investigated.

thermo-mechanical; MATLAB; GUI-Based Too↗