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NASA NTRS2010

Integration of Advanced Concepts and Vehicles Into the Next Generation Air Transportation System: Introduction, Key Messages, and Vehicle Attributes - Volume 1

Raytheon, in partnership with NASA, is leading the way in ensuring that the future air transportation continues to be a key driver of economic growth and stability and that this system provides an environmentally friendly, safe, and effective means of moving people and goods. A Raytheon-led team of industry and academic experts, under NASA contract NNA08BA47C, looked at the potential issues and impact of introducing four new classes of advanced aircraft into the next generation air transportation system -- known as NextGen. The study will help determine where NASA should further invest in research to support the safe introduction of these new air vehicles. Small uncrewed or unmanned aerial systems (SUAS), super heavy transports (SHT) including hybrid wing body versions (HWB), very light jets (VLJ), and supersonic business jets (SSBJ) are the four classes of aircraft that we studied. Understanding each vehicle's business purpose and strategy is critical to assessing the feasibility of new aircraft operations and their impact on NextGen's architecture. The Raytheon team used scenarios created by aviation experts that depict vehicles in year 2025 operations along with scripts or use cases to understand the issues presented by these new types of vehicles. The information was then mapped into the Joint Planning and Development Office's (JPDO s) Enterprise Architecture to show how the vehicles will fit into NextGen's Concept of Operations. The team also identified significant changes to the JPDO's Integrated Work Plan (IWP) to optimize the NextGen vision for these vehicles. Using a proven enterprise architecture approach and the JPDO s Joint Planning Environment (JPE) web site helped make the leap from architecture to planning efficient, manageable and achievable. Very Light Jets flying into busy hub airports -- Supersonic Business Jets needing to climb and descend rapidly to achieve the necessary altitude Super-heavy cargo planes requiring the shortest common flight path -- are just a few of the potential new operations in the future National Airspace System. To assess the impact of these new scenarios on overall national airspace operations, the Raytheon team used the capabilities of a suite of tools such as NASA's Airspace Concepts Evaluation System (ACES), the Flight Optimization System (FLOPS), FAA's Aviation Environmental Design Tool (AEDT), Intelligent Automations Kinematic Trajectory Generator (KTG) and the Aviation Safety Risk Model (ASRM). Detailed metroplex modeling, surface delay models for super heavy transports, prioritized routing and corridors for supersonics business jets, and VLJ demand models are some of the models developed by the Raytheon team to study the effect of operating these new vehicles in the future NAS. Using this suite of models, several trade studies were conducted to evaluate these effects in terms of delays, equity in access, safety, and the environment. Looking at the impact of each vehicle, a number of critical issues were identified. The Raytheon team concluded that strict compliance to NextGen's 4-dimensional trajectory (4DT) management will be required to accommodate these vehicles unique operations and increased number of flights in the future air space system. The next section provides a discussion of this and the other key findings from our study.

Zellweger, Andres↗
DOE OSTI2023

A summary of the mechanical properties data developed in FY 2023 by ANL, INL and ORNL to support the data package development for the A709 Code Case

This report provides the status of tensile, creep, fatigue, and creep-fatigue testing to date conducted at Argonne National Laboratory, Idaho National Laboratory, and Oak Ridge National Laboratory to generate the data package required to qualify Alloy 709 in American Society of Mechanical Engineers, Boiler and Pressure Vessel Code, Section III, Division 5. The Division 5 Class A Alloy 709 Code Case requires data generated from a minimum of three commercial heats. Extensive mechanical properties data have been generated on two commercial heats, and some initial test data have been generated from the third commercial heat. The room temperature tensile test results for the three commercial heats met the specification minimum of the American Society of Mechanical Engineers, Boiler and Pressure Vessel Code, Section II, Part A, SA-213/SA-213M for Grade TP310MoCbN (UNS S31025) seamless tubing. These three commercial heats of Alloy 709 are suitable for generating the code case data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Verilator Testbench Environment (VTE) v0.1

VTE is a library that allows fast and simple generation of C++ testers for modules written in Chisel and build an efficient interface to existing C++ based simulators. It contains Scala-based interface and C++ testbench class. Scala interface interacts with Firtl Interpreter and generates a basic set of C++ testbench files. These files contain the list of the Device Under Test (DUT) input-output ports as well as their parameters. C++ testbench provides functionalities similar to the Chisel PeekPokeTester, such as poke, expect, step functions. As a backend it uses Verilator.

Fatollahi-Fard, Farzad↗
DOE OSTI2024

AXI4MLIR: User-Driven Automatic Host Code Generation for Custom AXI-Based Accelerators

Tensor algebra operations represent an important class of algorithms used across many applications, including machine learning, scientific computing, and data analytics. As a result, the efficient generation of custom accelerators for tensor operations has received increased attention. Previous efforts have produced automated tools enabling users to prototype and explore optimized accelerators. However, little effort has been focused on the host-accelerator interaction in these tools. Efficient use of hardware accelerators requires knowledge about the accelerator's capabilities (operations, data formats, and opcode support), the host CPU microarchitecture (e.g., memory hierarchy), the host-accelerator interface, and the application's features (which code regions should be mapped onto an accelerator). Manually rewriting the original applications to facilitate improved custom accelerator mapping is an error-prone and time-consuming endeavor. To cope with this, we propose AXI4MLIR, a new framework to automatically generate and optimize the communication between the host CPU and arbitrary accelerators that implement linear algebra algorithms. AXI4MLIR extends the MLIR compiler framework to automatically generate efficient host-accelerator driver code for accelerators with AXI-based interfaces. Our compiler extensions enable automatic driver code generation while carefully considering the host's memory hierarchy and target accelerator features. To demonstrate the flexibility and utility of AXI4MLIR, we test it with diverse use cases that include different types of accelerators, tiling scenarios, and dataflow schemes. We compare our experimental results to manual implementations of host-accelerator driver code and find that our approach can reduce CPU cache references by 56% and deliver up to a 1.65x speedup.

Bohm Agostini, Nicolas↗
NASA NTRS1993

GRYPHON: Air launched space booster

The project chosen for the winter semester Aero 483 class was the design of a next generation Air Launched Space Booster. Based on Orbital Sciences Corporation's Pegasus concept, the goal of Aero 483 was to design a 500,000 pound air launched space booster capable of delivering 17,000 pounds of payload to Low Earth Orbit and 8,000 pounds of payload to Geosynchronous Earth Orbit. The resulting launch vehicle was named the Gryphon. The class of forty senior aerospace engineering students was broken down into eight interdependent groups. Each group was assigned a subsystem or responsibility which then became their field of specialization. Spacecraft Integration was responsible for ensuring compatibility between subsystems. This group kept up to date on subsystem redesigns and informed those parties affected by the changes, monitored the vehicle's overall weight and dimensions, and calculated the mass properties of the booster. This group also performed the cost/profitability analysis of the Gryphon and obtained cost data for competing launch systems. The Mission Analysis Group was assigned the task of determining proper orbits, calculating the vehicle's flight trajectory for those orbits, and determining the aerodynamic characteristics of the vehicle. The Propulsion Group chose the engines that were best suited to the mission. This group also set the staging configurations for those engines and designed the tanks and fuel feed system. The commercial satellite market, dimensions and weights of typical satellites, and method of deploying satellites was determined by the Payloads Group. In addition, Payloads identified possible resupply packages for Space Station Freedom and identified those packages that were compatible with the Gryphon. The guidance, navigation, and control subsystems were designed by the Mission Control Group. This group identified required tracking hardware, communications hardware telemetry systems, and ground sites for the location of the Gryphon's mission control center. The Structures group was responsible for ensuring the structural integrity of the vehicle. Their designs included the payload shroud, payload support structure, exterior hull and engine support struts. The Gryphon's power requirements were determined by the Power/Thermal/Attitude Control Group. This group then selected suitable batteries and other components to meet these requirements. The group also designed heat shielding and cooling systems to ensure subsystem performance. In addition to these responsibilities this group designed the attitude control methods and RCS components for the vehicle. The Aircraft Integration Group was responsible for all aspects of the booster aircraft connection. This included the design of the connection structure and the drop mechanism. This group also designed the vehicle assembly facility and identified possible ground bases for the plane.

Source record↗
DOE OSTI2024

Integrated frequency-modulated optical parametric oscillator

Optical frequency combs have revolutionized precision measurement, time-keeping, and molecular spectroscopy. A substantial effort has developed around "microcombs": integrating comb-generating technologies into compact, reliable photonic platforms. Current approaches for generating these microcombs involve either the electro-optic (EO) or Kerr mechanisms. Despite rapid progress, maintaining high efficiency and wide bandwidth remains challenging. Here, we introduce a new class of microcomb -- an integrated optical frequency comb generator that combines electro-optics and parametric amplification to yield a frequency-modulated optical parametric oscillator (FM-OPO). In stark contrast to EO and Kerr combs, the FM-OPO microcomb does not form pulses but maintains operational simplicity and highly efficient pump power utilization with an output resembling a frequency-modulated laser. We outline the working principles of FM-OPO and demonstrate them by fabricating the complete optical system in thin-film lithium niobate (LNOI). We measure pump to comb internal conversion efficiency exceeding 93% (34% out-coupled) over a nearly flat-top spectral distribution spanning approximately 1,000 modes (approximately 6 THz). Compared to an EO comb, the cavity dispersion rather than loss determines the FM-OPO bandwidth, enabling broadband combs with a smaller RF modulation power. The FM-OPO microcomb, with its robust operational dynamics, high efficiency, and large bandwidth, contributes a new approach to the field of microcombs and promises to herald an era of miniaturized precision measurement, and spectroscopy tools to accelerate advancements in metrology, spectroscopy, telecommunications, sensing, and computing.

42 ENGINEERING↗
DOE OSTI2018

An Analog of the Hyperbolic Metric Generated by a Hilbert Space with the Schwarz–Pick Kernel

It is proved that a Hilbert function space on a set X with the Schwarz–Pick kernel (this is a wider class than the class of Hilbert spaces with the Nevanlinna–Pick kernel) generates a metric on the set X which is an analog of the hyperbolic metric in the unit disk. For a sequence satisfying an abstract Blaschke condition, it is proved that the associated infinite Blaschke product converges uniformly on any fixed bounded set and in the strong operator topology of the multiplier space. Bibliography: 8 titles.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1982

Gates to Gregg High Voltage Transmission Line Study

The usefulness of LANDSAT data in the planning of transmission line routes was assessed. LANDSAT digital data and image processing techniques, specifically a multi-date supervised classification aproach, were used to develop a land cover map for an agricultural area near Fresno, California. Twenty-six land cover classes were identified, of which twenty classes were agricultural crops. High classification accuracies (greater than 80%) were attained for several classes, including cotton, grain, and vineyards. The primary products generated were 1:24,000, 1:100,000 and 1:250,000 scale maps of the classification and acreage summaries for all land cover classes within four alternate transmission line routes.

Bergis, V.↗
DOE OSTI2015

MO-F-CAMPUS-J-05: Toward MRI-Only Radiotherapy: Novel Tissue Segmentation and Pseudo-CT Generation Techniques Based On T1 MRI Sequences

Purpose: To develop and validate a 4 class tissue segmentation approach (air cavities, background, bone and soft-tissue) on T1 -weighted brain MRI and to create a pseudo-CT for MRI-only radiation therapy verification. Methods: Contrast-enhanced T1-weighted fast-spin-echo sequences (TR = 756ms, TE= 7.152ms), acquired on a 1.5T GE MRI-Simulator, are used.MRIs are firstly pre-processed to correct for non uniformity using the non parametric, non uniformity intensity normalization algorithm. Subsequently, a logarithmic inverse scaling log(1/image) is applied, prior to segmentation, to better differentiate bone and air from soft-tissues. Finally, the following method is enrolled to classify intensities into air cavities, background, bone and soft-tissue:Thresholded region growing with seed points in image corners is applied to get a mask of Air+Bone+Background. The background is, afterward, separated by the scan-line filling algorithm. The air mask is extracted by morphological opening followed by a post-processing based on knowledge about air regions geometry. The remaining rough bone pre-segmentation is refined by applying 3D geodesic active contours; bone segmentation evolves by the sum of internal forces from contour geometry and external force derived from image gradient magnitude.Pseudo-CT is obtained by assigning −1000HU to air and background voxels, performing linear mapping of soft-tissue MR intensities in [-400HU, 200HU] and inverse linear mapping of bone MR intensities in [200HU, 1000HU]. Results: Three brain patients having registered MRI and CT are used for validation. CT intensities classification into 4 classes is performed by thresholding. Dice and misclassification errors are quantified. Correct classifications for soft-tissue, bone, and air are respectively 89.67%, 77.8%, and 64.5%. Dice indices are acceptable for bone (0.74) and soft-tissue (0.91) but low for air regions (0.48). Pseudo-CT produces DRRs with acceptable clinical visual agreement to CT-based DRR. Conclusion: The proposed approach makes it possible to use T1-weighted MRI to generate accurate pseudo-CT from 4-class segmentation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Electric Drive Technologies Consortium (EDTC)/ Cost competitive, high-Performance, highly Reliable (CPR) Power Devices on 4H-SiC (Final Report)

4H-Silicon carbide (4H-SiC) is a wide bandgap semiconductor that offers superior material properties over silicon, including higher critical electric field, thermal conductivity, and electron saturation velocity. These advantages make 4H-SiC highly attractive for high-voltage, high-efficiency power electronics. However, realizing the full potential of SiC requires device technologies that are not only high-performing but also manufacturable and reliable under real-world operating conditions. This report summarizes the outcomes of a five-year R&D effort funded by the U.S. Department of Energy (DOE) under the Electric Drive Technologies Consortium (EDTC), focused on developing cost-competitive, high-performance, and highly reliable (CPR) power devices on 4H-SiC substrates. The program targeted scalable and manufacturable 1.2 kV-class SiC MOSFETs optimized for next-generation electric vehicles, renewable energy systems, and industrial power conversion. The project delivered transformative advancements in SiC power device performance and ruggedness. Particularly, Specific on-resistance (R on,sp ) was reduced by up to 37%, from ~4.0 m$\Omega \cdot$cm 2 in earlier designs to an industry-leading 2.40 m$\Omega \cdot$cm 2 , driven by optimized doping, refined JFET widths, and layout engineering. Breakdown voltages (BV) exceeded 1600 V, marking improvement over legacy baselines, and demonstrating the robustness of newly implemented junction profiles and edge terminations. Short-circuit withstand time (SCWT) saw a remarkable 4$\times$ increase, from ~2 $\mu$s to over 8 $\mu$s, achieved through the successful deployment of deep P-well structures (~1.8–2.0 $\mu$m) via channeling implantation. This innovative process breakthrough enabled precise junction formation without MeV-class implantation tools, reduced leakage under high field stress, and allowed even the shortest-channel devices (down to 0.3 $\mu$m) to achieve both high BV and excellent ruggedness—breaking the traditional trade-off between conduction efficiency and blocking capability. Several novel architectures pushed the performance envelope further. JBSFETs—featuring embedded Schottky portions—eliminated bipolar degradation and drastically reduced third-quadrant leakage, while Ladder MOSFETs introduced a clever orthogonal conduction path that achieved a 15.4% reduction in R on,sp over standard linear designs. Switching performance reached new benchmarks: short-channel devices showed a 31% reduction in total switching energy compared to 0.5 $\mu$m counterparts, while maintaining manageable gate drive requirements. Layout-optimized structures not only improved transconductance but also accelerated switching transitions, pointing to real-world benefits in converter-level efficiency. The devices also passed rigorous reliability validation. Stress-tested across TDDB, HTGB, HTRB, HVP, and burn-in, the devices screened under 30 V/10 hr and 43 V/1 s protocols consistently exhibited tighter lifetime distributions and long-term oxide robustness. These screening techniques proved effective in identifying latent defects and ensuring deployment-grade reliability. Meanwhile, advanced 3D TCAD simulations revealed and resolved electric field hotspots—particularly in HEXFET corners—where fields exceeding 4.8 MV/cm were mitigated through geometry-aware layout corrections. Overall, the results of this project demonstrate a manufacturable and scalable SiC power device platform that addresses key DOE performance targets for efficient, robust, and reliable 1.2kV 4H-SiC Power Devices. The developed technologies represent a meaningful step forward in the commercial readiness of high-voltage SiC solutions and provide a strong foundation for continued advancement in wide bandgap power electronics.

42 ENGINEERING↗
DOE OSTI2020

Savannah River Site High Level Radioactive Waste Tank Sample Thermolytic Hydrogen Generation - 20346

To support the revision of flammability calculations and controls for the Savannah River Site (SRS) High-Level Radioactive Waste (HLW) tanks, Savannah River National Laboratory (SRNL) conducted laboratory measurements with the goal of quantifying hydrogen produced in HLW by non-radiolytic chemical reactions (i.e., thermolysis). Testing was performed with HLW tank supernate samples that represented a cross section of types of waste at SRS, including tanks that store typical evaporator concentrate, dissolved salt-cake, dilute recycle stream from the Defense Waste Processing Facility (DWPF), evaporator concentrate of the recycle stream from DWPF, fresh waste from the canyon separations facility, and waste that has been through salt processing cesium removal. Non-radioactive simulant testing included the classes of organic compounds historically introduced into the HLW tanks that were recently shown to be the most active toward the thermolytic generation of hydrogen. The reaction rate equations developed for thermolytic hydrogen generation from each class of organic compound showed direct proportionality to organic compound concentration and hydroxide concentration. Simulant testing identified that highly concentrated waste with high hydroxide concentration had the highest rates of thermolytic hydrogen generation. Using the radioactive tank sample thermolysis measurements at high temperatures and the mechanistic salt dependence of the simulant models, a global model was developed for tank waste thermolytic hydrogen generation as a function of total organic carbon content of SRS HLW. Through the primary functionality of the global model (organic carbon and free hydroxide concentration), the relative reactivity of the organic carbon in the waste was quantified. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Real-Time Health Monitoring for Gas Turbine Components Using Online Learning and High-Dimensional Data

Capital-intensive turbomachinery, such as gas turbines and combined cycle plants, are constantly being monitored for performance anomalies, faults, and physical degradation. Although these power-generating assets are equipped with hundreds of sensors, existing monitoring tools can only handle moderate-sized data. As a result, only a handful of aggregate metrics are used to monitor machine health. At the same time, developing advanced tools suitable for large datasets have been restricted by the lack of appropriate data. The objective of this proposal was to demonstrate a Big Data analytics framework for fault detection and diagnosis in gas turbine applications. We develop a predictive analytics framework methodology guided by these experimental data, industrial data from our collaborators, and physics-based models with engineering domain knowledge. Our analytics framework consists of four key components (1) a data curation process that addresses data storage, data quality assessments, and integrity checks, (2) a feature engineering component that utilizes statistical methods and transformation algorithms guided by physics-based models to extract high-fidelity fault features that can be leveraged for fault detection and classifying fault severities, (3) a Machine Learning-based fault detection and diagnostics algorithms for detecting operational and hardware faults in the combustion and the turbines section. We utilize two industry-class gas turbine component test rigs to generate first of its kind data for critical gas turbine faults with varying severity levels. Advanced gas turbine test facilities will be interrogated using state-of-the-art instrumentation techniques to build fault signatures and data trends for key combustor and turbine faults. Data generated from a combustor test rig (Georgia Tech) and a turbine test rig (Penn State) during both normal operation and with seeded faults serve as the basis for the Big Data sets. The test conditions in the two test facilities include common, critical events that occur in the operation. Utilizing the combustor test rig, we examine two common combustor faults: lean blowout and centerbody degradation. For the turbine section we develop analytic models for monitoring cooling faults in the gas turbine

03 NATURAL GAS↗
DOE OSTI2021

Real-Time Health Monitoring for Gas Turbine Components Using Online Learning and High-Dimensional Data (Final Report)

Capital-intensive turbomachinery, such as gas turbines and combined cycle plants, are constantly being monitored for performance anomalies, faults, and physical degradation. Although these power-generating assets are equipped with hundreds of sensors, existing monitoring tools can only handle moderate-sized data. As a result, only a handful of aggregate metrics are used to monitor machine health. At the same time, developing advanced tools suitable for large datasets have been restricted by the lack of appropriate data. The objective of this proposal was to demonstrate a Big Data analytics framework for fault detection and diagnosis in gas turbine applications. We develop a predictive analytics framework methodology guided by these experimental data, industrial data from our collaborators, and physics-based models with engineering domain knowledge. Our analytics framework consists of four key components: (1) a data curation process that addresses data storage, data quality assessments, and integrity checks, (2) a feature engineering component that utilizes statistical methods and transformation algorithms guided by physics-based models to extract high-fidelity fault features that can be leveraged for fault detection and classifying fault severities, (3) a Machine Learning-based fault detection and diagnostics algorithms for detecting operational and hardware faults in the combustion and the turbines section. We utilize two industry-class gas turbine component test rigs to generate first of its kind data for critical gas turbine faults with varying severity levels. Advanced gas turbine test facilities will be interrogated using state-of-the-art instrumentation techniques to build fault signatures and data trends for key combustor and turbine faults. Data generated from a combustor test rig (Georgia Tech) and a turbine test rig (Penn State) during both normal operation and with seeded faults serve as the basis for the Big Data sets. The test conditions in the two test facilities include common, critical events that occur in the operation. Utilizing the combustor test rig, we examine two common combustor faults: lean blowout and centerbody degradation. For the turbine section we develop analytic models for monitoring cooling faults in the gas turbine.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Flexible Technoeconomic Analysis Tools for Evaluating Emerging Power Generation Technologies in Hourly Electricity Markets using IDAES and Pyomo

Conference presentation leveraging the recently developed “price-taker class”. We use the tool to develop and showcase workflows that enable rapid technology evaluation for power generation technologies. This work shows a reimplementation of previous results that were conducted outside the price-taker class framework, indicating this workflow is indeed streamlining emerging technology analysis.

Laky, Daniel↗
NASA NTRS2004

Evaluation of Double-Vacuum-Bag Process For Composite Fabrication

A non-autoclave vacuum bag process using atmospheric pressure alone that eliminates the need for external pressure normally supplied by an autoclave or a press is an attractive method for composite fabrication. This type of process does not require large capital expenditures for tooling and processing equipment. In the molding cycle (temperature/pressure profile) for a given composite system, the vacuum application point has to be carefully selected to achieve the final consolidated laminate net shape and resin content without excessive resin squeeze-out. The traditional single-vacuum- bag (SVB) process is best suited for molding epoxy matrix based composites because of their superior flow and the absence of reaction by-products or other volatiles. Other classes of materials, such as polyimides and phenolics, generate water during cure. In addition, these materials are commonly synthesized as oligomers using solvents to facilitate processability. Volatiles (solvents and reaction byproducts) management therefore becomes a critical issue. SVB molding, without additional pressure, normally fails to yield void-free quality composites for these classes of resin systems. A double-vacuum- bag (DVB) process for volatile management was envisioned, designed and built at the NASA Langley Research Center. This experimental DVB process affords superior volatiles management compared to the traditional SVB process. Void-free composites are consistently fabricated as measured by C-scan and optical photomicroscopy for high performance polyimide and phenolic resins.

Hou, T. H.↗
DOE OSTI2015

Generation of scale invariant magnetic fields in bouncing universes

We consider the generation of primordial magnetic fields in a class of bouncing models when the electromagnetic action is coupled non-minimally to a scalar field that, say, drives the background evolution. For scale factors that have the power law form at very early times and non-minimal couplings which are simple powers of the scale factor, one can easily show that scale invariant spectra for the magnetic field can arise before the bounce for certain values of the indices involved. It will be interesting to examine if these power spectra retain their shape after the bounce. However, analytical solutions for the Fourier modes of the electromagnetic vector potential across the bounce are difficult to obtain. In this work, with the help of a new time variable that we introduce, which we refer to as the e-N-fold, we investigate these scenarios numerically. Imposing the initial conditions on the modes in the contracting phase, we numerically evolve the modes across the bounce and evaluate the spectra of the electric and magnetic fields at a suitable time after the bounce. As one could have intuitively expected, though the complete spectra depend on the details of the bounce, we find that, under the original conditions, scale invariant spectra of the magnetic fields do arise for wavenumbers much smaller than the scale associated with the bounce. We also show that magnetic fields which correspond to observed strengths today can be generated for specific values of the parameters. But, we find that, at the bounce, the backreaction due to the electromagnetic modes that have been generated can be significantly large calling into question the viability of the model. We briefly discuss the implications of our results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders

In recent years, deep generative models have been successfully applied to various molecular design tasks, particularly in the life and materials sciences. One critical challenge for pre-trained generative molecular design (GMD) models is to fine-tune them to be better suited for downstream design tasks that aim at optimizing specific molecular properties. However, redesigning and training an existing effective generative model from scratch for each new design task are impractical. Furthermore, the black-box nature of typical downstream tasks that involve property prediction makes it nontrivial to optimize the generative model in a task-specific manner. In this work, we propose an uncertainty-guided fine-tuning strategy that can effectively enhance a pre-trained variational autoencoder (VAE) for GMD through performance feedback in an active learning setting. The strategy begins by quantifying the model uncertainty of the generative model using an efficient active subspace-based UQ (uncertainty quantification) scheme. Next, the decoder diversity within the characterized model uncertainty class is explored to expand the viable space of molecular generation. The low-dimensionality of the active subspace makes this exploration tractable using a black-box optimization scheme, which in turn enables us to identify and leverage a diverse set of high-performing models to generate enhanced molecules. Empirical results across six target molecular properties using multiple VAE-based generative models demonstrate that our uncertainty-guided fine-tuning strategy consistently leads to improved models that outperform the original pre-trained models.

97 MATHEMATICS AND COMPUTING↗