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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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DOE OSTI2025

Beyond Optimization: Exploring Novelty Discovery in Autonomous Experiments

Autonomous experiments (AEs) are transforming how scientific research is conducted by integrating artificial intelligence with automated experimental platforms. Current AEs primarily focus on the optimization of a predefined target; while accelerating this goal, such an approach limits the discovery of unexpected or unknown physical phenomena. Here, we introduce a novel framework, INS 2 ANE (Integrated Novelty Score−Strategic Autonomous Non-Smooth Exploration), to enhance the discovery of novel phenomena in autonomous microscopy experimentation. Our method integrates two key components: (1) a novelty scoring system that evaluates the uniqueness of experimental results and (2) a strategic sampling mechanism that promotes exploration of under-sampled regions even if they appear less promising by conventional criteria. We validate this approach on a preacquired data set with a known ground truth comprising of image−spectral pairs. We further implement the process on autonomous scanning probe microscopy experiments. INS 2 ANE significantly increases the diversity of explored phenomena in comparison to conventional optimization routines, enhancing the likelihood of discovering previously unobserved phenomena. These results demonstrate the potential for autonomous microscopy experiments to enhance the scientific discovery by navigating complex experimental spaces to uncover novel phenomena.

Materials↗

NASA NTRS1998

On-board Science Understanding: NASA Ames' Efforts

In the near future NASA intends to explore various regions of our solar system using robotic devices such as rovers, spacecraft, airplanes, and/or balloons. Such platforms will likely carry imaging devices, and a variety of analytical instruments intended to evaluate the chemical and mineralogical nature of the environment(s) that they encounter. Historically, mission operations have involved: (1) return of scientific data from the craft; (2) evaluation of the data by space scientists; (3) recommendations of the scientists regarding future mission activity; (4) commands for achieving these activities being transmitted to the craft; and (5) the activity being undertaken. This cycle is then repeated for the duration of the mission with command opportunities once or perhaps twice per day. In a rapidly changing environment, such as might be encountered by a rover traversing hundreds of meters a day or a spacecraft encountering an asteroid, this historical cycle is not amenable to rapid long range traverses, discovery of novelty, or rapid response to any unexpected situations. In addition to real-time response issues, the nature of imaging and/or spectroscopic devices are such that tremendous data volumes can be acquired, for example during a traverse. However, such data volumes can rapidly exceed on-board memory capabilities prior to the ability to transmit it to Earth. Additionally, the necessary communication band-widths are restrictive enough so that only a small portion of these data can actually be returned to Earth. Such scenarios clearly require the enabling of some crucial decisions to be made on-board by these robotic explorers. These decisions transcend the electromechanical control, health, and navigation issues associated with robotic operations. Instead they focus upon a long term goal of automating scientific discovery based upon data returned by sensors of the robot craft. Such an approach would eventually enable it to understand what is interesting because the data deviates from expectations generated by current theories/models of planetary processes that could have resulted in the observed data. Such interesting data and/or conclusions can then be selectively transmitted to Earth thus reducing memory and communications demands.

Roush, Ted L.↗

NASA NTRS1999

Autonomous Science Decision Making for Mars Sample Return

In the near future NASA intends to explore Mars in preparation for a sample return mission using robotic devices such as landers, rovers, orbiters, airplanes, and/or balloons. Such platforms will likely carry imaging devices to characterize the surface morphology, and a variety of analytical instruments intended to evaluate the chemical and mineralogical nature of the environment(s) that they encounter. Historically, mission operations have involved the following sequence of activities: (1) return of scientific data from the vehicle; (2) evaluation of the data by space scientists; (3) recommendations of the scientists regarding future mission activity; (4) transmission of commands to the vehicle to achieve this activity; and (5) new activity by the vehicle in response to those commands. This is repeated for the duration of the mission, with command opportunities once or perhaps twice per day. In a rapidly changing environment, such as might be encountered by a rover traversing hundreds of meters a day or an airplane soaring over several hundred of kilometers, this traditional cycle of data evaluation and commands is not amenable to rapid long range traverses, discovery of novelty, or rapid response to any unanticipated situations. In addition, to issues of response time, the nature of imaging and/or spectroscopic devices are such that tremendous data volumes can be acquired, for example during a traverse. These data volumes can rapidly exceed on-board memory capabilities prior to an opportunity to transmit it to Earth.

Roush, Ted L.↗

NASA NTRS2013

Semi-Supervised Eigenbasis Novelty Detection

Recent discoveries in high-time-resolution radio astronomy data have focused attention on a new class of events. Fast transients are rare pulses of radio frequency energy lasting from microseconds to seconds that might be produced by a variety of exotic astrophysical phenomena. For example, X-ray bursts, neutron stars, and active galactic nuclei are all possible sources of short-duration, transient radio signals. It is difficult to anticipate where such signals might appear, and they are most commonly discovered through analysis of high-time- resolution data that had been collected for other purposes. Transients are often faint and difficult to detect, so improved detection algorithms can directly benefit the science yield of all such commensal monitoring. A new detection algorithm learns a low-dimensional linear manifold for describing the normal data. High reconstruction error indicates a novel signal that does not match the patterns of normal data. One unsupervised portion of the manifold model adapts its representation in response to recent data. A second supervised portion of the model is made of a basis trained in advance using labeled examples of RFI; this prevents false positives due to these events. For a linear model, an orthonormalization operation is used to combine these bases prior to the anomaly detection decision. Another novel aspect of the approach lies in combining basis vectors learned in an unsupervised, online fashion from the data stream with supervised basis vectors learned in advance from known examples of false alarms. Adaptive, data-driven detection is achieved that is also informed by existing domain knowledge about signals that may be statistically anomalous, but are not interesting and should therefore be ignored. The method was evaluated using data from the Parkes Multibeam Survey. This data set was originally collected to search for pulsars, which are astronomical sources that emit radio pulses at regular periods. However, several non-pulsar anomalies have recently been discovered in this dataset, making it a compelling test case. By explicitly filtering known false alarm patterns, the approach yields significantly better performance than current transient detection methods.

Wagstaff, Kiri L.↗

NASA NTRS1993

The Jet Propulsion Laboratory space exploration: Past, present and future

The most recent scientific results from space exploration carried out by the Jet Propulsion Laboratory (JPL) are discussed. To aid understanding of these results, a brief background of JPL's history is presented, followed by a description of the Deep Space Network, JPL's system of antennas which communicates with spacecraft. The results from the missions of Voyager 1 and Voyager 2 are described. The atmosphere, rings, satellites and magnetospheres of Jupiter, Saturn, Uranus and Neptune are discussed with particular emphasis on novelty of the discoveries and the challenges encountered in explaining them. A brief discussion of the impact of spray research upon space exploration follows. This is because most recently launched missions used liquid fueled rockets to escape Earth's gravity. A summary of future missions and the National Aeronautics and Space Administration's new policies is presented in the conclusion.

Bellan, Josette↗

NASA NTRS1993

The Jet Propulsion Laboratory Space Exploration: Past, Present and Future

Bellan, Josette↗

DOE OSTI2026

Accelerating Structure–Property Relationship Discovery with Multimodal Machine Learning and Self-Driving Microscopy

Microscopy combined with local spectroscopy is widely used to correlate nanoscale structure with functional properties in materials, but conventional measurements rely heavily on human-selected sampling locations and predefined targets, limiting data set diversity and the potential for discovery. Here, we present a framework that integrates autonomous microscopy with dual-novelty deep kernel learning (DN-DKL) for adaptive data acquisition and a dual variational autoencoder (VAE) for representation learning. DN-DKL actively guides the microscopy toward structurally and spectroscopically novel regions, enabling efficient collection of large spectral data sets. Dual-VAE embeds local structures and spectroscopic responses into a shared latent manifold that serves as a structure–property relationship map. We applied this framework for the investigation of halide perovskite films by using conductive atomic force microscopy. The results reveal distinct hysteresis behaviors that are linked to specific nanoscale structural motifs, including grain boundary junction points that show hysteresis under different bias conditions and asymmetric grain boundaries that suppress the charge transport. This framework establishes a general strategy that leverages the complementary strengths of self-driving microscopy, machine learning, and human expertise to accelerate scientific discovery in functional materials.

atomic force microscopy↗

NASA NTRS1989

Method and apparatus for detecting laminar flow separation and reattachment

The invention is a method and apparatus for detecting laminar flow separation and flow reattachment of a fluid stream by simultaneously sensing and comparing a plurality of output signals, each representing the dynamic shear stress at one of an equal number of sensors spaced along a straight line on the surface of an airfoil or the like that extends parallel to the fluid stream. The output signals are concurrently compared to detect the sensors across which a reversal in phase of said output signal occurs, said detected sensors being in the region of laminar separation or reattachment. The novelty in this invention is the discovery and use of the phase reversal phenomena to detect laminar separation and attachment of a fluid stream from any surface such as an airfoil supported therein.

Stack, John P.↗

NASA NTRS1985

Planar oscillatory stirring apparatus

The present invention is directed to an apparatus for stirring materials using planar orthogonal axes oscillations. The apparatus has a movable slide plate sandwiched between two fixed parallel support plates. Pressurized air is supplied to the movable slide plate which employs a tri-arm air bearing vent structure which allows the slide plate to float and to translate between the parallel support plates. The container having a material to be stirred is secured to the upper surface of the slide plate through an aperture in the upper support plate. A motor driven eccentric shaft loosely extends into a center hole bearing of the slide plate to cause the horizontal oscillations. Novelty lies in the combination of elements which exploits the discovery that low frequency, orthogonal oscillations applied horizontally to a Bridgman crucible provides a very rigorous stirring action, comparable with and more effective by an order of magnitude than the accelerated crucible rotation technique.

Wolf, M. F.↗

DOE OSTI2026

From Rules to Reasoning: A Survey of Large Language Model-Based Approaches to Scientific Hypothesis and Idea Generation

Scientific hypothesis generation represents a fundamental challenge in contemporary research due to exponentially expanding literature volumes and increasing disciplinary specialization. Large language models (LLMs) have emerged as transformative tools for automated scientific discovery, moving beyond traditional rule-based and literature-mining approaches. Four paradigmatic approaches define current LLM-driven hypothesis generation: direct prompting and fine-tuning methods, knowledge-enhanced frameworks integrating retrieval-augmented generation (RAG), multi-agent collaborative systems simulating research teams, and reasoning-focused approaches implementing cognitive architectures. Domain-specific applications demonstrate statistical equivalence to human expert performance in social psychology, experimental validation in biomedical research, and near-expert quality in astronomy. Evaluation methodologies encompass human expert assessment, LLM-as-judge frameworks, and comprehensive benchmarking systems. Technical challenges include hallucination management, knowledge integration limitations, and balancing novelty with feasibility. Future directions emphasize hybrid neural-symbolic architectures and sophisticated human-AI collaboration models for responsible scientific discovery acceleration.

AI-driven discovery↗

DOE OSTI2025

Produced Water DNA Database (PW-DNA): Utilizing KBase to generate an environmental specific curated molecular database

The deep subsurface is estimated to host the majority of Earth’s microbial biomass yet remains one of the most challenging environments to access and study. One common approach to investigate these microbial communities is through the analysis of produced water from subsurface reservoirs, where researchers can assess water and gas chemistry along with molecular (DNA/RNA) sequence data. Advances in high-throughput sequencing have greatly expanded our understanding of these environments and their biotechnological potential. However, further progress requires large-scale, integrative meta-analyses across diverse datasets. To address this need, we developed the Produced Water-DNA (PW-DNA) Database, a curated, publicly available resource that consolidates microbial DNA/RNA sequences, geochemical data, and relevant metadata from in situ hydrocarbon environments such as coal beds, oil reservoirs, and natural gas systems. The PW-DNA database delivers three core benefits to the research community: (1) it improves data sharing by linking environmental microbial datasets with corresponding geochemical parameters, enabling more robust filtering and analysis; (2) it connects with complementary research databases to promote broader dissemination and interoperability; and (3) it supports technological innovation by serving as a resource for identifying microbial trends and exploring genetic potential. While individual studies have highlighted basin-specific microbial communities and functional redundancy in biogeochemical cycling, a comprehensive, system-wide perspective is needed to better understand connectivity and novelty across subsurface ecosystems. By designing the PW-DNA in the KBase platform, we provide a reproducible, visual framework for integrating large-scale genomic and geochemical data, enabling researchers to perform more informed analyses and experimental design. Ultimately, this resource enhances the ability to identify, characterize, and interpret microbial functions across diverse subsurface environments, thereby accelerating discovery in subsurface microbiology and biotechnology.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2002

The Statistical Mechanics of Ideal Homogeneous Turbulence

Plasmas, such as those found in the space environment or in plasma confinement devices, are often modeled as electrically conducting fluids. When fluids and plasmas are energetically stirred, regions of highly nonlinear, chaotic behavior known as turbulence arise. Understanding the fundamental nature of turbulence is a long-standing theoretical challenge. The present work describes a statistical theory concerning a certain class of nonlinear, finite dimensional, dynamical models of turbulence. These models arise when the partial differential equations describing incompressible, ideal (i.e., nondissipative) homogeneous fluid and magnetofluid (i.e., plasma) turbulence are Fourier transformed into a very large set of ordinary differential equations. These equations define a divergenceless flow in a high-dimensional phase space, which allows for the existence of a Liouville theorem, guaranteeing a distribution function based on constants of the motion (integral invariants). The novelty of these particular dynamical systems is that there are integral invariants other than the energy, and that some of these invariants behave like pseudoscalars under two of the discrete symmetry transformations of physics, parity, and charge conjugation. In this work the 'rugged invariants' of ideal homogeneous turbulence are shown to be the only significant scalar and pseudoscalar invariants. The discovery that pseudoscalar invariants cause symmetries of the original equations to be dynamically broken and induce a nonergodic structure on the associated phase space is the primary result presented here. Applicability of this result to dissipative turbulence is also discussed.

Shebalin, John V.↗

DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗