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DOE OSTI2016

Automatic segmentation of the glenohumeral cartilages from magnetic resonance images

Purpose: Magnetic resonance (MR) imaging plays a key role in investigating early degenerative disorders and traumatic injuries of the glenohumeral cartilages. Subtle morphometric and biochemical changes of potential relevance to clinical diagnosis, treatment planning, and evaluation can be assessed from measurements derived from in vivo MR segmentation of the cartilages. However, segmentation of the glenohumeral cartilages, using approaches spanning manual to automated methods, is technically challenging, due to their thin, curved structure and overlapping intensities of surrounding tissues. Automatic segmentation of the glenohumeral cartilages from MR imaging is not at the same level compared to the weight-bearing knee and hip joint cartilages despite the potential applications with respect to clinical investigation of shoulder disorders. In this work, the authors present a fully automated segmentation method for the glenohumeral cartilages using MR images of healthy shoulders. Methods: The method involves automated segmentation of the humerus and scapula bones using 3D active shape models, the extraction of the expected bone–cartilage interface, and cartilage segmentation using a graph-based method. The cartilage segmentation uses localization, patient specific tissue estimation, and a model of the cartilage thickness variation. The accuracy of this method was experimentally validated using a leave-one-out scheme on a database of MR images acquired from 44 asymptomatic subjects with a true fast imaging with steady state precession sequence on a 3 T scanner (Siemens Trio) using a dedicated shoulder coil. The automated results were compared to manual segmentations from two experts (an experienced radiographer and an experienced musculoskeletal anatomist) using the Dice similarity coefficient (DSC) and mean absolute surface distance (MASD) metrics. Results: Accurate and precise bone segmentations were achieved with mean DSC of 0.98 and 0.93 for the humeral head and glenoid fossa, respectively. Mean DSC scores of 0.74 and 0.72 were obtained for the humeral and glenoid cartilage volumes, respectively. The manual interobserver reliability evaluated by DSC was 0.80 ± 0.03 and 0.76 ± 0.04 for the two cartilages, implying that the automated results were within an acceptable 10% difference. The MASD between the automatic and the corresponding manual cartilage segmentations was less than 0.4 mm (previous studies reported mean cartilage thickness of 1.3 mm). Conclusions: This work shows the feasibility of volumetric segmentation and separation of the glenohumeral cartilages from MR images. To their knowledge, this is the first fully automated algorithm for volumetric segmentation of the individual glenohumeral cartilages from MR images. The approach was validated against manual segmentations from experienced analysts. In future work, the approach will be validated on imaging datasets acquired with various MR contrasts in patients.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2006

Spotlight-8 Image Analysis Software

Spotlight is a cross-platform GUI-based software package designed to perform image analysis on sequences of images generated by combustion and fluid physics experiments run in a microgravity environment. Spotlight can perform analysis on a single image in an interactive mode or perform analysis on a sequence of images in an automated fashion. Image processing operations can be employed to enhance the image before various statistics and measurement operations are performed. An arbitrarily large number of objects can be analyzed simultaneously with independent areas of interest. Spotlight saves results in a text file that can be imported into other programs for graphing or further analysis. Spotlight can be run on Microsoft Windows, Linux, and Apple OS X platforms.

Klimek, Robert↗

NASA NTRS1991

Spatial deadlocks in task-level planning

We will formulate the problem of resolving spatial (space occupancy and support-stability) interactions in terms of tools developed in Operating Systems for the problems of deadlocks and synchronization. We show how to construct state graphs and to detect resource contentions and deadlocks from these state graphs. We describe an algorithm, called CONTAC, to deal with deadlocks where 'processes' represent the ordered motions of parts. The algorithm is a monitor-like process using preventative preemptive protocol to resolve higher-degree deadlocks. We develop the representation for knowledge about current allocations, pending requests, and synchronization constraints, to generate a contention-free sequence of actions. In this paper we focus on modeling deadlocks which are manifestations of spatial interactions.

Doshi, Rajkumar S.↗

DOE OSTI2017

Distributed Energy Resources Customer Adoption Model - Graphical User Interface, Version 2.1.8

The DER-CAM Graphical User Interface has been redesigned to consist of a dynamic tree structure on the left side of the application window to allow users to quickly navigate between different data categories and views. Views can either be tables with model parameters and input data, the optimization results, or a graphical interface to draw circuit topology and visualize investment results. The model parameters and input data consist of tables where values are assigned to specific keys. The aggregation of all model parameters and input data amounts to the data required to build a DER-CAM model, and is passed to the GAMS solver when users initiate the DER-CAM optimization process. Passing data to the GAMS solver relies on the use of a Java server that handles DER-CAM requests, queuing, and results delivery. This component of the DER-CAM GUI can be deployed either locally or remotely, and constitutes an intermediate step between the user data input and manipulation, and the execution of a DER-CAM optimization in the GAMS engine. The results view shows the results of the DER-CAM optimization and distinguishes between a single and a multi-objective process. The single optimization runs the DER-CAM optimization once and presents the results as a combination of summary charts and hourly dispatch profiles. The multi-objective optimization process consists of a sequence of runs initiated by the GUI, including: 1) CO2 minimization, 2) cost minimization, 3) a user defined number of points in-between objectives 1) and 2). The multi-objective results view includes both access to the detailed results of each point generated by the process as well as the generation of a Pareto Frontier graph to illustrate the trade-off between objectives. DER-CAM GUI 2.1.8 also introduces the ability to graphically generate circuit topologies, enabling support to DER-CAM 5.0.0. This feature consists of: 1) The drawing area, where users can manually create nodes and define their properties (e.g. point of common coupling, slack bus, load) and connect them through edges representing either power lines, transformers, or heat pipes, all with user defined characteristics (e.g., length, ampacity, inductance, or heat loss); 2) The tables, which display the user-defined topology in the final numerical form that will be passed to the DER-CAM optimization. Finally, the DER-CAM GUI is also deployed with a database schema that allows users to provide different energy load profiles, solar irradiance profiles, and tariff data, that can be stored locally and later used in any DER-CAM model. However, no real data will be delivered with this version.

Ewald, Friedrich↗

DOE OSTI2026

LibraryX: A Framework for Cross-Library-Call Optimization

Scientific applications utilize performance libraries as a software engineering concept: these libraries encapsulate important and well-understood (mathematical) operations, allow for reuse, and are implemented and tuned by experts. Domain scientists then implement complex algorithms based on these domainspecific libraries. While individual library calls are optimized, larger performance gains across sequences of calls—sometimes spanning multiple libraries—are often unrealized, forcing a trade-off between performance and implementation complexity.To overcome this issue, we propose LibraryX, an approach and a system that allows for cross-library-call optimization even when library calls stem from multiple performance libraries. LibraryX annotates library calls with semantic information and optimizes entire directed acyclic graphs (DAGs) of calls dynamically using the SPIRAL code generation system. We demonstrate its effectiveness across a range of memory bound workloads, achieving significant speedups on Nvidia, AMD, and Intel accelerators compared to code using native libraries without cross-call optimization.

Rao, Sanil [Carnegie Mellon University,Department ↗

DOE OSTI2016

Final Technical Report on Quantifying Dependability Attributes of Software Based Safety Critical Instrumentation and Control Systems in Nuclear Power Plants

With the current transition from analog to digital instrumentation and control systems in nuclear power plants, the number and variety of software-based systems have significantly increased. The sophisticated nature and increasing complexity of software raises trust in these systems as a significant challenge. The trust placed in a software system is typically termed software dependability. Software dependability analysis faces uncommon challenges since software systems’ characteristics differ from those of hardware systems. The lack of systematic science-based methods for quantifying the dependability attributes in software-based instrumentation as well as control systems in safety critical applications has proved itself to be a significant inhibitor to the expanded use of modern digital technology in the nuclear industry. Dependability refers to the ability of a system to deliver a service that can be trusted. Dependability is commonly considered as a general concept that encompasses different attributes, e.g., reliability, safety, security, availability and maintainability. Dependability research has progressed significantly over the last few decades. For example, various assessment models and/or design approaches have been proposed for software reliability, software availability and software maintainability. Advances have also been made to integrate multiple dependability attributes, e.g., integrating security with other dependability attributes, measuring availability and maintainability, modeling reliability and availability, quantifying reliability and security, exploring the dependencies between security and safety and developing integrated analysis models. However, there is still a lack of understanding of the dependencies between various dependability attributes as a whole and of how such dependencies are formed. To address the need for quantification and give a more objective basis to the review process -- therefore reducing regulatory uncertainty -- measures and methods are needed to assess dependability attributes early on, as well as throughout the life-cycle process of software development. In this research, extensive expert opinion elicitation is used to identify the measures and methods for assessing software dependability. Semi-structured questionnaires were designed to elicit expert knowledge. A new notation system, Causal Mechanism Graphing, was developed to extract and represent such knowledge. The Causal Mechanism Graphs were merged, thus, obtaining the consensus knowledge shared by the domain experts. In this report, we focus on how software contributes to dependability. However, software dependability is not discussed separately from the context of systems or socio-technical systems. Specifically, this report focuses on software dependability, reliability, safety, security, availability, and maintainability. Our research was conducted in the sequence of stages found below. Each stage is further examined in its corresponding chapter. Stage 1 (Chapter 2): Elicitation of causal maps describing the dependencies between dependability attributes. These causal maps were constructed using expert opinion elicitation. This chapter describes the expert opinion elicitation process, the questionnaire design, the causal map construction method and the causal maps obtained. Stage 2 (Chapter 3): Elicitation of the causal map describing the occurrence of the event of interest for each dependability attribute. The causal mechanisms for the “event of interest” were extracted for each of the software dependability attributes. The “event of interest” for a dependability attribute is generally considered to be the “attribute failure”, e.g. security failure. The extraction was based on the analysis of expert elicitation results obtained in Stage 1. Stage 3 (Chapter 4): Identification of relevant measurements. Measures for the “events of interest” and their causal mechanisms were obtained from expert opinion elicitation for each of the software dependability attributes. The measures extracted are presented in this chapter. Stage 4 (Chapter 5): Assessment of the coverage of the causal maps via measures. Coverage was assessed to determine whether the measures obtained were sufficient to quantify software dependability, and what measures are further required. Stage 5 (Chapter 6): Identification of “missing” measures and measurement approaches for concepts not covered. New measures, for concepts that had not been covered sufficiently as determined in Stage 4, were identified using supplementary expert opinion elicitation as well as literature reviews. Stage 6 (Chapter 7): Building of a detailed quantification model based on the causal maps and measurements obtained. Ability to derive such a quantification model shows that the causal models and measurements derived from the previous stages (Stage 1 to Stage 5) can form the technical basis for developing dependability quantification models. Scope restrictions have led us to prioritize this demonstration effort. The demonstration was focused on a critical system, i.e. the reactor protection system. For this system, a ranking of the software dependability attributes by nuclear stakeholders was developed. As expected for this application, the stakeholder ranking identified safety as the most critical attribute to be quantified. A safety quantification model limited to the requirements phase of development was built. Two case studies were conducted for verification. A preliminary control gate for software safety for the requirements stage was proposed and applied to the first case study. The control gate allows a cost effective selection of the duration of the requirements phase.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1987

Pre-main sequence stars

Observations of premain-sequence (PMS) stars obtained with the IUE satellite since its launch in 1978 are reviewed. The major types of PMS stars are listed and briefly characterized: T Tau stars, Herbig Ae stars, FU Ori objects, weak-emission PMS stars, and Herbig-Haro objects. The IUE data for a catalog of PMS objects are then presented in a table, graphs, and sample spectra and described in detail. Topics addressed include general spectral profiles, the Mg II h and k lines, the FUV emission lines, the UV continuum, and the impact of the IUE on astrophysical models of PMS stars. The need for observations with higher spectral resolution and much greater sensitivity is indicated, and the ability of the Hubble Space Telescope High-Resolution Spectrograph and the proposed NASA/ESA Lyman FUV Spectroscopic Explorer to meet these requirements is considered.

Imhoff, Catherine L.↗

NASA NTRSDate not supplied

Developing a Genetic Variant Calling Pipeline for Quantifying the Complex Mutagenic Load Accumulated in BioNutrients-1 Production Pack Samples

Microorganisms hold great promise for on demand production of labile nutrients and pharmaceuticals as well recycling and in situ resource utilization. The utilization of microorganisms for such tasks on space missions is hindered by the limited data on how microbes respond to spaceflight. For example, the genetic stability of microorganisms, and the genomic engineered traits added to deliver desired functions, over long-term storage in the spacecraft environment is poorly understood. The BioNutrients-1 (BN-1) mission conducted a 5-year study of desiccated storage in Low Earth Orbit (LEO) to evaluate the suitability of eight synthetic biology chassis organisms for long-duration space missions. We are employing high-depth, whole genome sequencing (WGS) to determine the mutagenic load that accumulated during long-term storage. Mutation analysis pipelines are well established for homogenous culture grown from a single colony, but the mutational landscape of the BN-1 samples present a unique analysis challenge, as every cell in the BN-1 samples had a unique genetic journey of DNA damage and repair. Consequently, sequence variants are expected at low allele frequency within samples. To address this genetic complexity, we apply two distinct computational approaches to identify mutations in pre-existing WGS data collected from populations of Chlamydomonas reinhardtii that were exposed to UV mutagenesis and growth in LEO. For reference genome free mutation detection, we utilized DiscoSNP++, which is a de Bruijn graph approach. For reference genome-based mutation detection we utilize GATK for Microbes, which is a Bayesian probabilistic approach. We will benchmark these approaches against the mutations originally identified using CRISP, a method optimized for pooled samples. Ultimately, quantifying the mutation load imposed by storage or growth on the ISS will help identify chassis organisms with both high levels of genome stability and viability, which are desirable traits for implementation of bioproduction in long-duration missions.

SNP↗

DOE OSTI2025

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa↗

DOE OSTI2024

DNA parts and gene constructs for plant biodesign

Plant biodesign requires the knowledge of DNA parts (e.g., genes, promoters, terminators), along with their combinations (as gene constructs) linked to engineered traits. DNA parts with validated or predicted functions in plants have been deposited in various online databases. However, these existing databases focus on basic biological functions of individual DNA parts, leaving a gap between basic knowledge and bioengineering applications. To fill this knowledge gap, we have created a user-friendly, open-ended database as a knowledge graph linking DNA parts to gene constructs to traits. This database contains experimentally validated DNA parts and gene constructs documented in peer-reviewed publications. The DNA parts include 1) molecular components with biological functions, such as genes involved in various biological processes (e.g., metabolic and signal transduction pathways) and 2) molecular components with technical functions, such as gene expression, genome engineering and sequence splicing. The gene constructs deposited in this database include both single-gene and multi-gene constructs. This database allows users to submit DNA parts and gene construct compositions linked to engineered traits described in peer-reviewed publications, providing a public digital repository for sharing the biodesign information among the researchers in the fields of plant biotechnology and plant synthetic biology.

plant biodesign synthetic biology gene constructs ↗

DOE OSTI2016

Development of the FHR advanced natural circulation analysis code and application to FHR safety analysis

The University of California, Berkeley (UCB) is performing thermal hydraulics safety analysis to develop the technical basis for design and licensing of fluoride-salt-cooled, high-temperature reactors (FHRs). FHR designs investigated by UCB use natural circulation for emergency, passive decay heat removal when normal decay heat removal systems fail. The FHR advanced natural circulation analysis (FANCY) code has been developed for assessment of passive decay heat removal capability and safety analysis of these innovative system designs. The FANCY code uses a one-dimensional, semi-implicit scheme to solve for pressure-linked mass, momentum and energy conservation equations. Graph theory is used to automatically generate a staggered mesh for complicated pipe network systems. Heat structure models have been implemented for three types of boundary conditions (Dirichlet, Neumann and Robin boundary conditions). Heat structures can be composed of several layers of different materials, and are used for simulation of heat structure temperature distribution and heat transfer rate. Control models are used to simulate sequences of events or trips of safety systems. A proportional-integral controller is also used to automatically make thermal hydraulic systems reach desired steady state conditions. A point kinetics model is used to model reactor kinetics behavior with temperature reactivity feedback. The underlying large sparse linear systems in these models are efficiently solved by using direct and iterative solvers provided by the SuperLU code on high performance machines. Input interfaces are designed to increase the flexibility of simulation for complicated thermal hydraulic systems. In conclusion, this paper mainly focuses on the methodology used to develop the FANCY code, and safety analysis of the Mark 1 pebble-bed FHR under development at UCB is performed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1985

Willy: A prize noble Ur-Fremdling - Its history and implications for the formation of Fremdlinge and CAI

The structure and composition of Willy, a 150-micron-diameter Fremdling in CAI 5241 from the Allende meteorite, are investigated using optical, secondary-electron, and electron-backscatter microscopy and electron-microprobe analysis. The results are presented in diagrams, maps, tables, graphs, and micrographs and compared with those for other Allende Fremdlinge. Willy is found to have a concentric-zone structure comprising a complex porous core of magnetite, metal, sulfide, scheelite, and other minor phases; a compact magnetite-apatite mantle; a thin (20 microns or less) reaction-assemblage zone; and a dense outer rim of fassaite with minor spinel. A multistage formation sequence involving changes in T and fO2 and preceding the introduction of Willy into the CAI (which itself preceded CAI spinel and silicate formation) is postulated, and it is inferred from the apparent lack of post-capture recrystallization that Willy has not been subjected to temperatures in excess of 600 C and may represent the precursor material for many other Fremdlinge.

Armstrong, J. T.↗

DOE OSTI2021

Network analysis of earthquake ground motion spatial correlation: a case study with the San Jacinto seismic nodal array

SUMMARY The spatial correlation of earthquake ground motion intensity can be measured from strong motion data; however, the data used in past studies is sparsely sampled in space, and only the interstation distance was considered as a correlation variable. These limitations mean that we have only weak constraints on the true correlation structure of ground motion and that potentially important aspects of spatial correlation are unconstrained. In this study, we combine a large-N seismic array and graph analytics to explore this issue at a local scale using small local and regional earthquakes. Our result suggests site conditions, and how they interact with the incident seismic wavefield, strongly condition the spatial correlation of ground motion. Future progress in characterizing ground motion spatial variability will require dense wavefield measurements, either through nodal deployments, or perhaps distributed acoustic sensing measurements, of seismic wavefields. Aftershock sequences of major earthquakes would provide particularly data-rich targets of opportunity.

58 GEOSCIENCES↗

NASA NTRS1977

Vortex pairing and organized structures in axisymmetric jets under controlled excitation

A description is given of experiments which have been carried out in a circular air jet facility consisting of two settling chambers in sequence. Sinusoidal perturbations in the exit profile are introduced at controlled frequencies and amplitudes with the aid of a loudspeaker attached to the wall of the first chamber. It was found that vortex pairing in circular jets can occur in two distinct modes, including the shear layer mode and the jet mode. Amplitude variations, the conditions for strong vortex pairing, and the spectral evolution downstream are illustrated with the aid of graphs.

Zaman, K. B. M. Q.↗

NASA NTRS1999

Tracker: Image-Processing and Object-Tracking System Developed

Tracker is an object-tracking and image-processing program designed and developed at the NASA Lewis Research Center to help with the analysis of images generated by microgravity combustion and fluid physics experiments. Experiments are often recorded on film or videotape for analysis later. Tracker automates the process of examining each frame of the recorded experiment, performing image-processing operations to bring out the desired detail, and recording the positions of the objects of interest. It can load sequences of images from disk files or acquire images (via a frame grabber) from film transports, videotape, laser disks, or a live camera. Tracker controls the image source to automatically advance to the next frame. It can employ a large array of image-processing operations to enhance the detail of the acquired images and can analyze an arbitrarily large number of objects simultaneously. Several different tracking algorithms are available, including conventional threshold and correlation-based techniques, and more esoteric procedures such as "snake" tracking and automated recognition of character data in the image. The Tracker software was written to be operated by researchers, thus every attempt was made to make the software as user friendly and self-explanatory as possible. Tracker is used by most of the microgravity combustion and fluid physics experiments performed by Lewis, and by visiting researchers. This includes experiments performed on the space shuttles, Mir, sounding rockets, zero-g research airplanes, drop towers, and ground-based laboratories. This software automates the analysis of the flame or liquid s physical parameters such as position, velocity, acceleration, size, shape, intensity characteristics, color, and centroid, as well as a number of other measurements. It can perform these operations on multiple objects simultaneously. Another key feature of Tracker is that it performs optical character recognition (OCR). This feature is useful in extracting numerical instrumentation data that are embedded in images. All the results are saved in files for further data reduction and graphing. There are currently three Tracking Systems (workstations) operating near the laboratories and offices of Lewis Microgravity Science Division researchers. These systems are used independently by students, scientists, and university-based principal investigators. The researchers bring their tapes or films to the workstation and perform the tracking analysis. The resultant data files generated by the tracking process can then be analyzed on the spot, although most of the time researchers prefer to transfer them via the network to their offices for further analysis or plotting. In addition, many researchers have installed Tracker on computers in their office for desktop analysis of digital image sequences, which can be digitized by the Tracking System or some other means. Tracker has not only provided a capability to efficiently and automatically analyze large volumes of data, saving many hours of tedious work, but has also provided new capabilities to extract valuable information and phenomena that was heretofore undetected and unexploited.

Klimek, Robert B.↗

DOE OSTI2024

Estimating Sparse Direct Effects in Multivariate Regression With the Spike-and-Slab LASSO

The multivariate regression interpretation of the Gaussian chain graph model simultaneously parametrizes (i) the direct effects of p predictors on q outcomes and (ii) the residual partial covariances between pairs of outcomes. We introduce a new method for fitting sparse versions of these models with spike-and-slab LASSO (SSL) priors. We develop an Expectation Conditional Maximization algorithm to obtain sparse estimates of the p × q matrix of direct effects and the q × q residual precision matrix. Our algorithm iteratively solves a sequence of penalized maximum likelihood problems with self-adaptive penalties that gradually filter out negligible regression coefficients and partial covariances. Because it adaptively penalizes individual model parameters, our method is seen to outperform fixed-penalty competitors on simulated data. We establish the posterior contraction rate for our model, buttressing our method’s excellent empirical performance with strong theoretical guarantees. Using our method, we estimated the direct effects of diet and residence type on the composition of the gut microbiome of elderly adults.

EM algorithm↗

NASA NTRS2004

Software for Analyzing Sequences of Flow-Related Images

Spotlight is a computer program for analysis of sequences of images generated in combustion and fluid physics experiments. Spotlight can perform analysis of a single image in an interactive mode or a sequence of images in an automated fashion. The primary type of analysis is tracking of positions of objects over sequences of frames. Features and objects that are typically tracked include flame fronts, particles, droplets, and fluid interfaces. Spotlight automates the analysis of object parameters, such as centroid position, velocity, acceleration, size, shape, intensity, and color. Images can be processed to enhance them before statistical and measurement operations are performed. An unlimited number of objects can be analyzed simultaneously. Spotlight saves results of analyses in a text file that can be exported to other programs for graphing or further analysis. Spotlight is a graphical-user-interface-based program that at present can be executed on Microsoft Windows and Linux operating systems. A version that runs on Macintosh computers is being considered.

Klimek, Robert↗

DOE OSTI2023

Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE

This work introduces a three-dimensional (3D) invariant graph-to-string transformer variational autoencoders (VAE) (Vagrant) for generating molecules with accurate density functional theory (DFT)-level properties. Vagrant learns to model the joint probability distribution of a 3D molecular structure and its properties by encoding molecular structures into a 3D-aware latent space. Directed navigation through this latent space implicitly optimizes the 3D structure of a molecule, and the latent embedding can be used to condition a generative transformer to predict the candidate structure as a one-dimensional (1D) sequence. Additionally, we introduce two novel sampling methods that exploit the latent characteristics of a VAE to improve performance. Here, we show that our method outperforms comparable 3D autoregressive and diffusion methods for predicting quantum chemical property values of novel molecules in terms of both sample quality and computational efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗