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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Airborne Trajectory Management (ABTM): A Blueprint for Greater Autonomy in Air Traffic Management

The aviation users of the National Airspace System (NAS) - the airlines, General Aviation (GA), the military and, most recently, operators of Unmanned Aircraft Systems (UAS) - are constrained in their operations by the design of the current paradigm for air traffic control (ATC). Some of these constraints include ATC preferred routes, departure fix restrictions and airspace ground delay programs. As a result, most flights cannot operate on their most efficient business trajectories and a great many flights are delayed even getting into the air, which imposes a significant challenge to maintaining efficient flight and network operations. Rather than accepting ever more sophisticated scheduling solutions to accommodate the existing constraints in the airspace, a series of increasingly capable airborne technologies, integrated with planned improvements in the ground system through the Federal Aviation Administration (FAA) Next Generation Air Traffic Management System (NextGen) programs, could produce much greater operational flexibility for flight path optimization by the aviation system users. These capabilities, described in research coming out of NASA's Aeronautics Research Mission Directorate, can maintain or improve operational safety while taking advantage of air and ground NextGen technologies in novel ways. The underlying premise is that the nation's physical airspace is still abundant and underused, and that the delays and inefficient flight operations resulting from artificial structure in airspace use and procedural constraints on those operations may not be necessary for safe and efficient flight. This article is not an indictment of today's NAS or the people who run it. Indeed, it is an exceptional achievement that Air Traffic Management (ATM) - the complex human/machine conglomeration of communications, navigation and surveillance equipment and the rules and procedures for controlling traffic in the airspace - has both the capacity and enables the degree of efficiency in air travel that it does. But it is also true that sixty years of the "radar religion" (i.e., reliance on radar-based command and control) has produced several generations of ATM system operators and researchers who believe that introducing automation within the existing functional structure of ATM is the only way to "modernize" the system. Even NextGen, which began as a proposal for "transformational" change in the way ATC is performed, has morphed over the last decade and a half to become just the inclusion of Global Positioning System (GPS) for navigation, Automatic Dependent Surveillance Broadcast (ADS-B) for surveillance, and Data Communications (Data Comm) for communications, while still operating in rigidly structured airspace with human controllers being responsible for separation and traffic flow management (TFM) within defined sectors of airspace, using the same horizontal separation standards that have been in use since raw primary radar was introduced in the 1950s. No system as massive as the current NAS ATM can be replaced with a better system while simultaneously meeting the transportation and other aviation needs of the nation. A new generation of more flexible operations must emerge and yet coexist in harmony with the current operation (i.e., share the same airspace without segregation), thereby enabling a long-term transformation to take place in the way increasing numbers of flights are handled. Market forces will be the ultimate driver of this transformation, and investment realities mandate that real benefits must accrue to the first operators to adopt these new capabilities. In fact, the kinds of missions envisioned in the emerging world of UAS operations, unachievable under conventional ATM, demand that this transformation take place. Airborne Trajectory Management (ABTM) is proposed as a series of transformational steps leading to vastly increased flexibility in flight operations and capacity in the airspace to accommodate many varied airspace uses while improving safety. As will be described, ABTM enables the gradual emergence of a new paradigm for user-based trajectory management in ATM that brings tangible benefits to equipped operators at every step while leveraging the air and ground investments of NextGen. There are five steps in this ABTM transformation.1 NASA has extensively studied the first and last of these steps, and a roadmap of increasing capabilities and benefits is proposed for bridging between these operational concepts.

Cotton, William B.↗
NASA NTRS2017

Data Production on Past and Future NASA Missions

Data return is a metric that is commonly publicized for all space science missions. In the early days of the Space Program, this figure was small, and could be described in bits or maybe even megabits. But now, missions are capable of returning data volumes two or three orders of magnitude larger. For example, Voyager 1 and 2 combined produced a little over 5 Terabits of data in 39 years of operation. In contrast, the Cassini mission, launched two decades after Voyager, produced about one and a half times those data volumes in half the time. NISAR, an Earth Science Mission currently in implementation, plans to produce over 28 Petabits of raw data in just 3 years. This means that NISAR will produce about as many data in 30 days as the combined data production of nearly all planetary missions to date. These increases in capability are a result of technology enhancements in two main areas: telecommunications architecture (both space and ground segments) and data storage technology. This paper describes the progression of these two technologies over the course of more than three decades of space missions and provides additional insight into the design of the end-to-end NISAR Data System Architecture. Trends in the data are briefly explored and compared to Moore’s Law which provides only a qualitative model for memory growth but not for data production. In summary, early missions are found to be driven by unrefined processes while later missions, having utilized earlier lessons learned, focus more on improvements to flight and ground capabilities. Data return seems to fall into three categories. First, deep space missions are driven by the large distances that limit data return to the Earth. Next, the orbiter infrastructure around Mars helps these missions generate more data than other deep space spacecraft. Finally, near-Earth missions have the greatest capabilities for the studied metrics due to their close proximity to Earth and the ground network availability.

Xaypraseuth, Peter↗
DOE OSTI2025

Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity

Ionic liquids (ILs), which are a class of materials with versatile nature and growing popularity, are facing impediments toward widespread usage as electrolytes due to various factors such as low ionic conductivity, high viscosity, high market price etc. One of the ways these limitations can be addressed is by mixing ILs with a molecular solvent. In a combinatorial sense, there exists an immense number of specific IL–solvent combinations. An exhaustive experimental or even simulation-based investigation of the chemical space spanned by such combinations can be extremely time-consuming, expensive, and nearly impossible. An alternative approach is to employ machine learning-based models developed from available databases. Although there exists prior literature that integrates machine learning to investigate mixtures of specific solvents with ILs, these models lack generalization necessitating development of a large number of ML models to handle various solvents. To remedy this shortcoming, as a part of designing green electrolytes with high ionic conductivity that can have potential applications in next-generation batteries and solar cells, this work aims to develop a unified machine learning model to predict ionic conductivity of any IL–solvent mixture system. In this regard, three models, namely, Random Forest, extreme gradient boosting (XGBoost), and artificial neural network (ANN) were formulated using the NIST ILThermo database. The dataset contained 549 unique ionic liquids from 16 cation families and 81 unique solvents, representing a total of 23 712 datapoints. SHAPLEY additive explanation (SHAP) method was used to assess the impact of various features on model prediction and their significance was compared with literature to gain physical insight about the model behavior. Finally, using the developed models, approximately 2.5 million IL–solvent mixtures at five different compositions were screened at room temperature. The high-throughput screening yielded nearly 19 000 IL–solvent mixtures for which ionic conductivity was found to exceed the ionic conductivity of conventional Li-ion battery electrolyte.

25 ENERGY STORAGE↗
NASA NTRS1992

User services in the TDRS II era

The next generation Tracking and Data Relay Satellite System (TDRS II) will provide a new level of telemetry, tracking and command services to user spacecraft. In addition to the S-band and Ku-band services, which have made the Space Network concept a reality, a new multifrequency dual-polarization high data rate Ka-band service will also be provided. The S-band multiple-access system will have a larger number of phased array elements, on-board beam forming, and a receive capability equivalent to a single-access antenna. A multifunctional intersatellite link, capable of relaying between TDRS IIs and providing an additional single-access service, is also planned. Enhancements, which include an improved location capability for both the TDRS II and user satellite, a navigation beacon, and a real-time emergency command capability will also be part of the TDRS II. The TDRS II will be three-axis stabilized sufficiently to provide these services to users either on the ground, in low earth orbit, or out to geosynchronous orbit.

Comberiate, Anthony B.↗
NASA NTRS1993

Data communication network at the ASRM facility

The main objective of the report is to present the overall communication network structure for the Advanced Solid Rocket Motor (ASRM) facility being built at Yellow Creek near Iuka, Mississippi. This report is compiled using information received from NASA/MSFC, LMSC, AAD, and RUST Inc. As per the information gathered, the overall network structure will have one logical FDDI ring acting as a backbone for the whole complex. The buildings will be grouped into two categories viz. manufacturing critical and manufacturing non-critical. The manufacturing critical buildings will be connected via FDDI to the Operational Information System (OIS) in the main computing center in B 1000. The manufacturing non-critical buildings will be connected by 10BASE-FL to the Business Information System (BIS) in the main computing center. The workcells will be connected to the Area Supervisory Computers (ASCs) through the nearest manufacturing critical hub and one of the OIS hubs. The network structure described in this report will be the basis for simulations to be carried out next year. The Comdisco's Block Oriented Network Simulator (BONeS) will be used for the network simulation. The main aim of the simulations will be to evaluate the loading of the OIS, the BIS, the ASCs, and the network links by the traffic generated by the workstations and workcells throughout the site.

Moorhead, Robert J., II↗
DOE OSTI2025

Finding Real Uncertainties From Physical Simulations

Modeling strong gravitational lenses is computationally expensive for the complex data from modern and next-generation cosmic surveys. Deep learning has emerged as a promising approach for finding lenses and predicting lensing parameters, such as the Einstein radius. Mean-variance Estimators (MVEs) are a common approach for obtaining aleatoric (data) uncertainties from a neural network prediction. However, neural networks have not been demonstrated to perform well on out-of-domain target data successfully - e.g., when trained on simulated data and applied to real, observational data. In this work, we perform the first study of the efficacy of MVEs in combination with unsupervised domain adaptation (UDA) on strong lensing data. The source domain data is noiseless, and the target domain data has noise mimicking modern cosmology surveys. We find that adding UDA to MVE increases the accuracy on the target data by a factor of about two over an MVE model without UDA. Including UDA also permits much more well-calibrated aleatoric uncertainty predictions. Advancements in this approach may enable future applications of MVE models to real observational data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

An MILP-Based Distributed Energy Management for Coordination of Networked Microgrids

An MILP-based distributed energy management for the coordination of networked microgrids is proposed in this paper. Multiple microgrids and the utility grid are coordinated through iteratively adjusted price signals. Based on the price signals received, the microgrid controllers (MCs) and distribution management system (DMS) update their schedules separately. Then, the price signals are updated according to the generation–load mismatch and distributed to MCs and DMS for the next iteration. The iteration continues until the generation–load mismatch is small enough, i.e., the generation and load are balanced under agreed price signals. Through the proposed distributed energy management, various microgrids and the utility grid with different economic, resilient, emission and socio-economic objectives are coordinated with generation–load balance guaranteed and the microgrid customers’ privacy preserved. In particular, a piecewise linearization technique is employed to approximate the augmented Lagrange term in the alternating direction method of multipliers (ADMM) algorithm. Thus, the subproblems are transformed into mixed integer linear programming (MILP) problems and efficiently solved by open-source MILP solvers, which would accelerate the adoption and deployment of microgrids and promote clean energy. The proposed MILP-based distributed energy management is demonstrated through various case studies on a networked microgrids test system with three microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

On the impact of the galaxy window function on cosmological parameter estimation

One important source of systematics in galaxy redshift surveys comes from the estimation of the galaxy window function. Up until now, the impact of the uncertainty in estimating the galaxy window function on parameter inference has not been properly studied. In this paper, we show that the uncertainty and the bias in estimating the galaxy window function will be salient for ongoing and next-generation galaxy surveys using a simulation-based approach. With a specific case study of cross-correlating emission-line galaxies from the DESI Legacy Imaging Surveys and the Planck cosmic microwave background lensing map, we show that neural network-based regression approaches to modelling the window function are superior in comparison to linear regression-based models. Here, we additionally show that the definition of the galaxy overdensity estimator can impact the overall signal-to-noise of observed power spectra. Finally, we show that the additive biases coming from the window functions can significantly bias the modes of the inferred parameters and also degrade their precision. Thus, a careful understanding of the window functions will be essential to conduct cosmological experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2011

NREPS Applications for Water Supply and Management in California and Tennessee

Management of water resources is a balancing act between temporally and spatially limited sources and competitive needs which can often exceed the supply. In order to manage water resources over a region such as the San Joaquin Valley or the Tennessee River Valley, it is pertinent to know the amount of water that has fallen in the watershed and where the water is going within it. Since rain gauge networks are typically sparsely spaced, it is typical that the majority of rainfall on the region may not be measured. To mitigate this under-sampling of rainfall, weather radar has long been employed to provide areal rainfall estimates. The Next-Generation Weather Radars (NEXRAD) make it possible to estimate rainfall over the majority of the conterminous United States. The NEXRAD Rainfall Estimation Processing System (NREPS) was developed specifically for the purpose of using weather radar to estimate rainfall for water resources management. The NREPS is tailored to meet customer needs on spatial and temporal scales relevant to the hydrologic or land-surface models of the end-user. It utilizes several techniques to mitigate artifacts in the NEXRAD data from contaminating the rainfall field. These techniques include clutter filtering, correction for occultation by topography as well as accounting for the vertical profile of reflectivity. This presentation will focus on improvements made to the NREPS system to map rainfall in the San Joaquin Valley for NASA s Water Supply and Management Project in California, but also ongoing rainfall mapping work in the Tennessee River watershed for the Tennessee Valley Authority and possible future applications in other areas of the continent.

Gatlin, P.↗
DOE OSTI2025

Probabilistic Resilience-Oriented Assessment Approach for Transmission Networks Under Wildfires

The rising threat of wildfires poses significant challenges to power transmission networks, particularly in areas prone to such disasters. Traditional approaches for wildfire risk assessment neglect some potential wildfire scenarios. Here, this paper introduces a probabilistic resilience-oriented assessment approach for power transmission networks to address this gap. Initially, a probabilistic wildfire model is developed to capture uncertainties in ignition, intensity, and fire spread. Next, a spatiotemporal fragility model is constructed to assess the impact of wildfires on transmission corridors, incorporating Thermal Aging (TA) and Dynamic Thermal Rate (DTR) change. Finally, a comprehensive resilience metric is defined to evaluate system performance, leveraging the fragility model to determine component and system-level resilience. The approach employs a combinatorial enumeration method to generate potential wildfire scenarios, enhanced by an impact-increment-based state enumeration (IISE) method for computational efficiency. The proposed method provides critical insights for identifying system vulnerabilities and developing robust strategies to protect transmission networks from wildfires. The efficacy of this approach is validated through extensive scenarios of the RTS-GMLC system across Southern California, Nevada and Arizona.

Vahedi, Soroush [Univ. of Connecticut, Storrs, CT ↗
NASA NTRS1993

Adaptive laser link reconfiguration using constraint propagation

This paper describes Harris AI research performed on the Adaptive Link Reconfiguration (ALR) study for Rome Lab, and focuses on the application of constraint propagation to the problem of link reconfiguration for the proposed space based Strategic Defense System (SDS) Brilliant Pebbles (BP) communications system. According to the concept of operations at the time of the study, laser communications will exist between BP's and to ground entry points. Long-term links typical of RF transmission will not exist. This study addressed an initial implementation of BP's based on the Global Protection Against Limited Strikes (GPALS) SDI mission. The number of satellites and rings studied was representative of this problem. An orbital dynamics program was used to generate line-of-site data for the modeled architecture. This was input into a discrete event simulation implemented in the Harris developed COnstraint Propagation Expert System (COPES) Shell, developed initially on the Rome Lab BM/C3 study. Using a model of the network and several heuristics, the COPES shell was used to develop the Heuristic Adaptive Link Ordering (HALO) Algorithm to rank and order potential laser links according to probability of communication. A reduced set of links based on this ranking would then be used by a routing algorithm to select the next hop. This paper includes an overview of Constraint Propagation as an Artificial Intelligence technique and its embodiment in the COPES shell. It describes the design and implementation of both the simulation of the GPALS BP network and the HALO algorithm in COPES. This is described using a 59 Data Flow Diagram, State Transition Diagrams, and Structured English PDL. It describes a laser communications model and the heuristics involved in rank-ordering the potential communication links. The generation of simulation data is described along with its interface via COPES to the Harris developed View Net graphical tool for visual analysis of communications networks. Conclusions are presented, including a graphical analysis of results depicting the ordered set of links versus the set of all possible links based on the computed Bit Error Rate (BER). Finally, future research is discussed which includes enhancements to the HALO algorithm, network simulation, and the addition of an intelligent routing algorithm for BP.

Crone, M. S.↗
NASA NTRS2012

Experimental Evaluation of the "Polished Panel Optical Receiver" Concept on the Deep Space Network's 34 Meter Antenna

The potential development of large aperture ground-based "photon bucket" optical receivers for deep space communications has received considerable attention recently. One approach currently under investigation proposes to polish the aluminum reflector panels of 34-meter microwave antennas to high reflectance, and accept the relatively large spotsize generated by even state-of-the-art polished aluminum panels. Here we describe the experimental effort currently underway at the Deep Space Network (DSN) Goldstone Communications Complex in California, to test and verify these concepts in a realistic operational environment. A custom designed aluminum panel has been mounted on the 34 meter research antenna at Deep-Space Station 13 (DSS-13), and a remotely controlled CCD camera with a large CCD sensor in a weather-proof container has been installed next to the subreflector, pointed directly at the custom polished panel. Using the planet Jupiter as the optical point-source, the point-spread function (PSF) generated by the polished panel has been characterized, the array data processed to determine the center of the intensity distribution, and expected communications performance of the proposed polished panel optical receiver has been evaluated.

photon counting detection↗
DOE OSTI2026

Optimisation of the Kaplan hydropower system via PID 2 and digital twin

Here, this paper proposes a proportional–integral-double–derivative (PID 2 ) optimisation method for the Kaplan hydropower system by building a digital twin. The study first uses one multilayer perceptron (MLP) to model the hydroturbine dynamic and then adopts three connected MLPs to model the generator dynamic, both in an open-loop fashion. Inspired by stochastic distribution control (SDC) theory, we regard the training of the turbine's neural network model as a process control problem, and we propose minimising entropy loss to update the network parameters. The next step is to build the digital twin by connecting the neural network models with a PID 2 controller and a lead-lag exciter and run the whole model in a closed-loop fashion. After that, a binary search approach is applied to optimise the PID 2 parameters based on the obtained digital twin model. The simulation results show that the proposed method can reduce the mean square tracking error by more than 90%. Furthermore, the method is extended to jointly optimise the PID 2 controller and excitation system gains through multiobjective optimisation, leveraging Pareto frontier analysis to balance active power and voltage tracking performance. Simulation results confirm the effectiveness of the proposed method, achieving a 83.46% reduction in relative mean square error of active power, a 47.13% reduction in terminal voltage tracking error, and an 82.78% improvement in the overall scalarized objective.

Hydropower system↗
DOE OSTI2021

Encoding Frequency Constraints in Preventive Unit Commitment Using Deep Learning With Region-of-Interest Active Sampling

With the increasing penetration of renewable energy, frequency response and its security are of significant concerns for reliable power system operations. Frequency-constrained unit commitment (FCUC) is proposed to address this challenge. Despite existing efforts in modeling frequency characteristics in unit commitment (UC), current strategies can only handle oversimplified low-order frequency response models and do not consider wide-range operating conditions. This paper presents a generic data-driven framework for FCUC under high renewable penetration. Here, deep neural networks (DNNs) are trained to predict the frequency response using real data or high-fidelity simulation data. Next, the DNN is reformulated as a set of mixed-integer linear constraints to be incorporated into the ordinary UC formulation. In the data generation phase, all possible power injections are considered, and a region-of-interest active sampling is proposed to include power injection samples with frequency nadirs closer to the UFLC threshold, which enhances the accuracy of frequency constraints in FCUC. The proposed FCUC is investigated on the IEEE 39-bus system. Then, a full-order dynamic model simulation using PSS/E verifies the effectiveness of FCUC in frequency-secure generator commitments.

42 ENGINEERING↗
NASA NTRS1992

Simulator design for advanced ISDN satellite design and experiments

This simulation design task completion report documents the simulation techniques associated with the network models of both the Interim Service ISDN (integrated services digital network) Satellite (ISIS) and the Full Service ISDN Satellite (FSIS) architectures. The ISIS network model design represents satellite systems like the Advanced Communication Technology Satellite (ACTS) orbiting switch. The FSIS architecture, the ultimate aim of this element of the Satellite Communications Applications Research (SCAR) program, moves all control and switching functions on-board the next generation ISDN communication satellite. The technical and operational parameters for the advanced ISDN communications satellite design will be obtained from the simulation of ISIS and FSIS engineering software models for their major subsystems. Discrete events simulation experiments will be performed with these models using various traffic scenarios, design parameters and operational procedures. The data from these simulations will be used to determine the engineering parameters for the advanced ISDN communications satellite.

Pepin, Gerald R.↗
NASA NTRS1992

Interim Service ISDN Satellite (ISIS) simulator development for advanced satellite designs and experiments

The simulation development associated with the network models of both the Interim Service Integrated Services Digital Network (ISDN) Satellite (ISIS) and the Full Service ISDN Satellite (FSIS) architectures is documented. The ISIS Network Model design represents satellite systems like the Advanced Communications Technology Satellite (ACTS) orbiting switch. The FSIS architecture, the ultimate aim of this element of the Satellite Communications Applications Research (SCAR) Program, moves all control and switching functions on-board the next generation ISDN communications satellite. The technical and operational parameters for the advanced ISDN communications satellite design will be obtained from the simulation of ISIS and FSIS engineering software models for their major subsystems. Discrete event simulation experiments will be performed with these models using various traffic scenarios, design parameters, and operational procedures. The data from these simulations will be used to determine the engineering parameters for the advanced ISDN communications satellite.

Pepin, Gerard R.↗
DOE OSTI2026

A Measurement of the Pion-Energy Dependence of Muon Neutrino Charged-Current Scattering to Final States With One Charged Pion in NOvA

The study of neutrino oscillations is a main priority for particle physics as the most immediately tractable lever on physics beyond the Standard Model. In particular, more insight into violation of the combined symmetry of charge-conjugation plus parity could yield clues to the origin of matter-antimatter asymmetry, and in some theoretical frameworks the neutrino mass could give insights into dark matter. NOvA is a long-baseline accelerator neutrino experiment with both a near and far detector that seeks to measure several of the parameters of the neutrino mixing matrix, as well as carry out a broad program of additional physics. NOvA has innovated and developed a variety of techniques in the space of neutrino physics, including expanding the use of machine learning techniques in reconstruction. NOvA has also set the stage for the next generation US-based long baseline experiment, DUNE. This dissertation details the creation of a new neutrino interaction vertex reconstruction package for NOvA, which offers enormous improvements in accuracy above the previous vertexer it replaces. This is accomplished using a Convolutional Visual Network trained on large datasets of simulated events. The vertexer is validated thoroughly against data. This dissertation also presents a cross-section measurement for $\nu_\mu + N \rightarrow \mu^- + 1\pi^\pm + X$ (where X does not include additional charged pions) binned in pion kinetic energy, a challenging measurement in general and for NOvA in particular. Measurements like this provide crucial inputs for neutrino interaction models utilized by neutrino oscillation experiments. This measurement in particular is important to the energy ranges relevant for DUNE in a band not well-covered by any other experiment.

Ewart, Erin [Indiana U., Bloomington (main)]↗
DOE OSTI2020

Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples

Comprehensive and unambiguous identification of small molecules in complex samples will revolutionize our understanding of the role of metabolites in biological systems. Existing and emerging technologies have enabled measurement of chemical properties of molecules in complex mixtures and, in concert, are sensitive enough to resolve even stereoisomers. Despite these experimental advances, small molecule identification is inhibited by (i) chemical reference libraries (e.g. mass spectra, collision cross section, and other measurable property libraries) representing <1% of known molecules, limiting the number of possible identifications, and (ii) the lack of a method to generate candidate matches directly from experimental features (i.e. without a library). To this end, we developed a variational autoencoder (VAE) to learn a continuous numerical, or latent, representation of molecular structure to expand reference libraries for small molecule identification. We extended the VAE to include a chemical property decoder, trained as a multitask network, in order to shape the latent representation such that it assembles according to desired chemical properties. The approach is unique in its application to metabolomics and small molecule identification, with its focus on properties that can be obtained from experimental measurements (m/z, CCS) paired with its training paradigm, which involved a cascade of transfer learning iterations. First, molecular representation is learned from a large dataset of structures with m/z labels. Next, in silico property values are used to continue training, as experimental property data is limited. Finally, the network is further refined by being trained with the experimental data. This allows the network to learn as much as possible at each stage, enabling success with progressively smaller datasets without overfitting. Once trained, the network can be used to predict chemical properties directly from structure, as well as generate candidate structures with desired chemical properties. Our approach is orders of magnitude faster than first-principles simulation for CCS property prediction. Additionally, the ability to generate novel molecules along manifolds, defined by chemical property analogues, positions DarkChem as highly useful in a number of application areas, including metabolomics and small molecule identification, drug discovery and design, chemical forensics, and beyond.

Colby, Sean M.↗