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DOE OSTI2024

High-throughput reaction discovery for Cs–Pb–Br nanocrystal synthesis

High-throughput reaction discovery is necessary to understand complex reaction spaces for inorganic nanocrystal synthesis. Here, we implemented a high-throughput continuous flow millifluidic reactor to perform reaction discovery for Cs–Pb–Br nanocrystal synthesis using a ligand assisted reprecipitation (LARP)-type approach. 3D-printed flow resistors enable the screening of up to 16 different mixing ratios within a single 90 s run, allowing for >270 different precursor concentration ratios to be quickly tested to explore the phase space that results in CsPbBr 3 , Cs 4 PbBr 6 , a biphasic mixture, or no product. To construct a full phase map from these high-throughput experiments, a neural network was trained and validated to predict the product composition (~500 000 points in precursor concentration space). The phase map predicts product composition/phase as a function of Cs–Pb–Br feed ratio. As a result, this approach demonstrates how high-throughput flow chemistry can be used in tandem with machine learning to rapidly explore nanocrystal reaction spaces in flow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Active anomaly detection for time-domain discoveries

Aims. We present the first evidence that adaptive learning techniques can boost the discovery of unusual objects within astronomical light curve data sets. Methods. Our method follows an active learning strategy where the learning algorithm chooses objects which can potentially improve the learner if additional information about them is provided. This new information is subsequently used to update the machine learning model, allowing its accuracy to evolve with each new information. For the case of anomaly detection, the algorithm aims to maximize the number of scientifically interesting anomalies presented to the expert by slightly modifying the weights of a traditional Isolation Forest (IF) at each iteration. In order to demonstrate the potential of such techniques, we apply the Active Anomaly Discovery (AAD) algorithm to 2 data sets: simulated light curves from the Photometric LSST Astronomical Time-Series Classification Challenge (PLAsTiCC) and real light curves from the Open Supernova Catalog. We compare the AAD results to those of a static IF. For both methods, we performed a detailed analysis for all objects with the ~2% highest anomaly scores. Results. We show that, in the real data scenario , AAD was able to identify ~80% more true anomalies than the IF. This result is the first evidence that AAD algorithms can play a central role in the search for new physics in the era of large scale sky surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Discovery of multiple, ionization-created CS{sub 2} anions and a new mode of operation for drift chambers

This paper focuses on the surprising discovery of multiple species of ionization-created CS{sub 2} anions in gas mixtures containing electronegative CS{sub 2} and O{sub 2}, identified by their slightly different drift velocities. Data are presented to understand the formation mechanism and identity of these new anions. Regardless of the micro-physics, however, this discovery offers a new, trigger-less mode of operation for the drift chambers. A demonstration of trigger-less operation is presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Invariant discovery of features across multiple length scales: Applications in microscopy and autonomous materials characterization

Physical imaging is a foundational characterization method in areas from condensed matter physics and chemistry to astronomy and spans length scales from atomic to universe. Images encapsulate crucial data regarding atomic bonding, materials microstructures, and dynamic phenomena such as microstructural evolution and turbulence, among other phenomena. The challenge lies in effectively extracting and interpreting this information. Variational Autoencoders (VAEs) have emerged as powerful tools for identifying the underlying factors of variation in image data, providing a systematic approach to distilling meaningful patterns from complex data sets. However, a significant hurdle in their application is the definition and selection of appropriate descriptors reflecting local structures. Here, we introduce the scale-invariant VAE approach (SI-VAE) based on the progressive training of the VAE with the descriptors sampled at different length scales. The SI-VAE allows the discovery of the length scale-dependent factors of variation in the system. Here, we illustrate this approach using the ferroelectric domain images and generalize it to the movies of the electron-beam induced phenomena in graphene and topography evolution across combinatorial libraries. This approach can further be used to initialize the decision making in automated experiments including structure–property discovery and can be applied across a broad range of imaging methods. This approach is universal and can be applied to any spatially resolved data including both experimental imaging studies and simulations, and can be particularly useful for exploration of phenomena such as turbulence and scale-invariant transformation fronts.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Discovery of a novel amino acid racemase through exploration of natural variation in Arabidopsis thaliana

Plants produce diverse low-molecular-weight compounds via specialized metabolism. Discovery of the pathways underlying production of these metabolites is an important challenge for harnessing the huge chemical diversity and catalytic potential in the plant kingdom for human uses, but this effort is often encumbered by the necessity to initially identify compounds of interest or purify a catalyst involved in their synthesis. Here, as an alternative approach, we have performed untargeted metabolite profiling and genome-wide association analysis on 440 natural accessions of Arabidopsis thaliana . This approach allowed us to establish genetic linkages between metabolites and genes. Investigation of one of the metabolite-gene associations led to the identification of N-malonyl-D-allo-isoleucine, and the discovery of a novel amino acid racemase involved in its biosynthesis. This finding provides, to our knowledge, the first functional characterization of a eukaryotic member of a large and widely conserved phenazine biosynthesis protein PhzF-like protein family. Unlike most of known eukaryotic amino acid racemases, the newly discovered enzyme does not require pyridoxal 5'-phosphate for its activity. In conclusion, this study thus identifies a new d-amino acid racemase gene family and advances our knowledge of plant d-amino acid metabolism that is currently largely unexplored. As a result, it also demonstrates that exploitation of natural metabolic variation by integrating metabolomics with genome-wide association is a powerful approach for functional genomics study of specialized metabolism.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Choosing experiments to accelerate collective discovery

Scientists perform a tiny subset of all possible experiments. What characterizes the experiments they choose? What are the consequences of those choices for the pace of scientific discovery? We model scientific knowledge as a network and science as a sequence of experiments designed to gradually uncover it. By analyzing millions of biomedical articles published over 30 y, we find that biomedical scientists pursue conservative research strategies exploring the local neighborhood of central, important molecules. Although such strategies probably serve scientific careers, we show that they slow scientific advance, especially in mature fields, where more risk and less redundant experimentation would accelerate discovery of the network. Lastly, we also consider institutional arrangements that could help science pursue these more efficient strategies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics

The prediction of protein 3D structure from amino acid sequence is a computational grand challenge in biophysics and plays a key role in robust protein structure prediction algorithms, from drug discovery to genome interpretation. The advent of AI models, such as AlphaFold, is revolutionizing applications that depend on robust protein structure prediction algorithms. To maximize the impact, and ease the usability, of these AI tools we introduce APACE, AlphaFold2 and advanced computing as a service, a computational framework that effectively handles this AI model and its TB-size database to conduct accelerated protein structure prediction analyses in modern supercomputing environments. We deployed APACE in the Delta and Polaris supercomputers and quantified its performance for accurate protein structure predictions using four exemplar proteins: 6AWO, 6OAN, 7MEZ, and 6D6U. Using up to 300 ensembles, distributed across 200 NVIDIA A100 GPUs, we found that APACE is up to two orders of magnitude faster than off-the-self AlphaFold2 implementations, reducing time-to-solution from weeks to minutes. This computational approach may be readily linked with robotics laboratories to automate and accelerate scientific discovery.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

100th Anniversary of the Compton Effect: Its Discovery and Present-Day Impact on Nuclear Physics

This year is the 100th anniversary of the discovery of the Compton effect marked by A. H. Compton’s 1923 Physical Review article. On this occasion, we reflect on the effect’s impact on Nuclear Physics and celebrate the event a century ago and the eminent scientist who made the discovery. Much of the historical comments rely on the article by R. H. Stuewer. A recent Physics Today article presents a historical perspective of Compton’s work and provides more details. The various applications of the Compton effect and its “derivatives” (e.g. inverse Compton scattering) impact many areas of Physics and Chemistry. Here, this short article is restricted to examples taken from the authors' surroundings: the focus is on nuclear-structure experiments with γ-spectroscopic methods and nuclear cross-section measurements relevant for astrophysics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2012

DISCOVERY OF TWO ADDITIONAL JOVIAN IRREGULARS

We report on the discovery of two previously undetected irregular satellites of Jupiter (S/2010 J 1 and S/2010 J 2) during recovery observations of other known satellites. S/2010 J 1 was discovered with the Palomar 200 inch Hale telescope on September 7 UT of 2011, while S/2010 J 2 was discovered on September 8 with the 3.5 m Canada-France-Hawaii Telescope. The satellites have r-band magnitudes of 23.2 {+-} 0.3 and 24.0 {+-} 0.3, for S/2010 J 1 and S/2010 J 2, respectively, indicating diameters of {approx}2-3 km. Both S/2010 J 1 and S/2010 J 2 are on bound retrograde orbits. Time-averaged integrated orbits suggest the association to the Carme and Ananke groups, respectively. Given that the satellites were discovered within a small field during the routine observations of the previously known irregulars, their discovery agrees with predictions that other moons of similar sizes remain undetected in the Jovian Hill sphere.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

DISCOVERY OF X-RAY EMISSION IN THE OLD CLASSICAL NOVA DK LACERTAE

We report the discovery of X-ray emission at the position of the old classical nova DK Lacertae using the Swift satellite. Three observations were conducted using the X-Ray Telescope 62 years after the discovery of the nova, yielding 46 source signals in an exposure time of 4.8 ks. A background-subtracted count rate was 9 {+-} 2 Multiplication-Sign 10{sup -3} counts s{sup -1}, corresponding to a detection significance level of 5{sigma}. The X-ray spectrum was characterized by a continuum extending up to about 7 keV, which can be modeled by a power-law component with a photon index of 1.4-5.6, or by a thermal bremsstrahlung component with a temperature of 0.7-13.3 keV, convolved with interstellar absorption with an equivalent hydrogen column density of 0.3-2.4 Multiplication-Sign 10{sup 22} cm{sup -2}. Assuming a distance of 3900 pc to the source, the luminosity was 10{sup 32}-10{sup 34} erg s{sup -1} in the 0.3-10 keV energy band. The origin of X-rays is considered to be either mass accretion on the white dwarf or adiabatic shocks in nova ejecta, with the former appearing much more likely. In either case, DK Lacertae represents a rare addition to the exclusive club of X-ray emitting old novae.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

2011 HM{sub 102}: DISCOVERY OF A HIGH-INCLINATION L5 NEPTUNE TROJAN IN THE SEARCH FOR A POST-PLUTO NEW HORIZONS TARGET

We present the discovery of a long-term stable L5 (trailing) Neptune Trojan in data acquired to search for candidate trans-Neptunian objects for the New Horizons spacecraft to fly by during an extended post-Pluto mission. This Neptune Trojan, 2011 HM{sub 102}, has the highest inclination (29. Degree-Sign 4) of any known member of this population. It is intrinsically brighter than any single L5 Jupiter Trojan at H{sub V} {approx} 8.18. We have determined its gri colors (a first for any L5 Neptune Trojan), which we find to be similar to the moderately red colors of the L4 Neptune Trojans, suggesting similar surface properties for members of both Trojan clouds. We also present colors derived from archival data for two L4 Neptune Trojans (2006 RJ{sub 103} and 2007 VL{sub 305}), better refining the overall color distribution of the population. In this document we describe the discovery circumstances, our physical characterization of 2011 HM{sub 102}, and this object's implications for the Neptune Trojan population overall. Finally, we discuss the prospects for detecting 2011 HM{sub 102} from the New Horizons spacecraft during its close approach in mid- to late-2013.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

ALFALFA DISCOVERY OF THE NEARBY GAS-RICH DWARF GALAXY LEO P. I. H I OBSERVATIONS

The discovery of a previously unknown 21 cm H I line source identified as an ultra-compact high velocity cloud in the ALFALFA survey is reported. The H I detection is barely resolved by the Arecibo 305 m telescope {approx}4' beam and has a narrow H I linewidth (half-power full width of 24 km s{sup -1}). Further H I observations at Arecibo and with the Very Large Array corroborate the ALFALFA H I detection, provide an estimate of the H I radius, {approx}1' at the 5 Multiplication-Sign 10{sup 19} cm{sup -2} isophote, and show the cloud to exhibit a velocity field which, if interpreted as disk rotation, has an amplitude of {approx_equal}9.0 {+-} 1.5 km s{sup -1}. In other papers, Rhode et al. show the H I source to have a resolved stellar counterpart and ongoing star forming activity, while Skillman et al. reveal it as having extremely low metallicity: 12 + log (O/H) = 7.16 {+-} 0.04. The H I mass to stellar mass ratio of the object is found to be 2.6. We use the Tully-Fisher template relation in its baryonic form to obtain a distance estimate D{sub Mpc}=1.3{sup +0.9}{sub -0.5}. Additional constraints on the distance are also provided by the optical data of Rhode et al. and McQuinn et al., both indicating a distance in the range of 1.5 to 2.0 Mpc. The three estimates are compatible within their errors. The object appears to be located beyond the dynamical boundaries of, but still in close proximity to the Local Group. Its pristine properties are consistent with the sedate environment of its location. At a nominal distance of 1.75 Mpc, it would have an H I mass of {approx_equal} 1.0 Multiplication-Sign 10{sup 6} M {sub Sun }, a stellar mass of {approx_equal} 3.6 Multiplication-Sign 10{sup 5} M {sub Sun }, and a dynamical mass within the H I radius of {approx_equal} 1.5 Multiplication-Sign 10{sup 7} M {sub Sun }. This discovery supports the idea that optically faint-or altogether dark-low mass halos may be detectable through their non-stellar baryons.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2010

OGLE-2005-BLG-153: MICROLENSING DISCOVERY AND CHARACTERIZATION OF A VERY LOW MASS BINARY

The mass function and statistics of binaries provide important diagnostics of the star formation process. Despite this importance, the mass function at low masses remains poorly known due to observational difficulties caused by the faintness of the objects. Here we report the microlensing discovery and characterization of a binary lens composed of very low mass stars just above the hydrogen-burning limit. From the combined measurements of the Einstein radius and microlens parallax, we measure the masses of the binary components of 0.10 {+-} 0.01 M{sub sun} and 0.09 {+-} 0.01 M{sub sun}. This discovery demonstrates that microlensing will provide a method to measure the mass function of all Galactic populations of very low mass binaries that is independent of the biases caused by the luminosity of the population.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

DISCOVERY OF AN ENERGETIC PULSAR ASSOCIATED WITH SNR G76.9+1.0

We report the discovery of PSR J2022+3842, a 24 ms radio and X-ray pulsar in the supernova remnant G76.9+1.0, in observations with the Chandra X-ray Observatory, the Robert C. Byrd Green Bank Radio Telescope, and the Rossi X-ray Timing Explorer (RXTE). The pulsar's spin-down rate implies a rotation-powered luminosity E-dot = 1.2x10{sup 38} erg s{sup -1}, a surface dipole magnetic field strength B{sub s} = 1.0 x 10{sup 12} G, and a characteristic age of 8.9 kyr. PSR J2022+3842 is thus the second-most energetic Galactic pulsar known, after the Crab pulsar, as well as the most rapidly rotating young, radio-bright pulsar known. The radio pulsations are highly dispersed and broadened by interstellar scattering, and we find that a large ({delta}f/f {approx} 1.9 x 10{sup -6}) spin glitch must have occurred between our discovery and confirmation observations. The X-ray pulses are narrow (0.06 cycles FWHM) and visible up to 20 keV, consistent with magnetospheric emission from a rotation-powered pulsar. The Chandra X-ray image identifies the pulsar with a hard, unresolved source at the midpoint of the double-lobed radio morphology of G76.9+1.0 and embedded within faint, compact X-ray nebulosity. The spatial relationship of the X-ray and radio emissions is remarkably similar to the extended structure seen around the Vela pulsar. The combined Chandra and RXTE pulsar spectrum is well fitted by an absorbed power-law model with column density N{sub H} = (1.7 {+-} 0.3) x 10{sup 22} cm{sup -2} and photon index {Gamma} = 1.0 {+-} 0.2; this implies that the Chandra point-source flux is virtually 100% pulsed. For a distance of 10 kpc, the X-ray luminosity of PSR J2022+3842 is L{sub X}(2-10 keV) = 7.0 x 10{sup 33} erg s{sup -1}. Despite being extraordinarily energetic, PSR J2022+3842 lacks a bright X-ray wind nebula and has an unusually low conversion efficiency of spin-down power to X-ray luminosity, L{sub X}/ E-dot = 5.9x10{sup -5}.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

DISCOVERY OF A COMPANION AT THE L/T TRANSITION WITH THE WIDE-FIELD INFRARED SURVEY EXPLORER

We report the discovery of a substellar companion to the nearby solar-type star HD 46588 (F7V, 17.9 pc, {tau} {approx} 3 Gyr). HD 46588 B was found through a survey for common proper motion companions to nearby stars using data from the Wide-field Infrared Survey Explorer (WISE) and the Two Micron All Sky Survey (2MASS). It has an angular separation of 79.''2 from its primary, which corresponds to a projected physical separation of 1420 AU. We have measured a spectral type of L9 for this object based on near-infrared spectroscopy performed with TripleSpec at Palomar Observatory. We estimate a mass of 0.064{sup +0.008}{sub -0.019} M{sub sun} from a comparison of its luminosity to the values predicted by theoretical evolutionary models for the age of the primary. Because of its companionship to a well-studied star, HD 46588 B is one of the few known brown dwarfs at the L/T transition for which both age and distance estimates are available. Thus, it offers new constraints on the properties of brown dwarfs during this brief evolutionary phase. The discovery of HD 46588 B also illustrates the value of the WISE for identifying brown dwarfs in the solar neighborhood via their proper motions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

DISCOVERY OF BRIGHT GALACTIC R CORONAE BOREALIS AND DY PERSEI VARIABLES: RARE GEMS MINED FROM ACVS

We present the results of a machine-learning (ML)-based search for new R Coronae Borealis (RCB) stars and DY Persei-like stars (DYPers) in the Galaxy using cataloged light curves from the All-Sky Automated Survey (ASAS) Catalog of Variable Stars (ACVS). RCB stars-a rare class of hydrogen-deficient carbon-rich supergiants-are of great interest owing to the insights they can provide on the late stages of stellar evolution. DYPers are possibly the low-temperature, low-luminosity analogs to the RCB phenomenon, though additional examples are needed to fully establish this connection. While RCB stars and DYPers are traditionally identified by epochs of extreme dimming that occur without regularity, the ML search framework more fully captures the richness and diversity of their photometric behavior. We demonstrate that our ML method can use newly discovered RCB stars to identify additional candidates within the same data set. Our search yields 15 candidates that we consider likely RCB stars/DYPers: new spectroscopic observations confirm that four of these candidates are RCB stars and four are DYPers. Our discovery of four new DYPers increases the number of known Galactic DYPers from two to six; noteworthy is that one of the new DYPers has a measured parallax and is m Almost-Equal-To 7 mag, making it the brightest known DYPer to date. Future observations of these new DYPers should prove instrumental in establishing the RCB connection. We consider these results, derived from a machine-learned probabilistic classification catalog, as an important proof-of-concept for the efficient discovery of rare sources with time-domain surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

THE DISCOVERY OF HD 37605c AND A DISPOSITIVE NULL DETECTION OF TRANSITS OF HD 37605b

We report the radial velocity discovery of a second planetary mass companion to the K0 V star HD 37605, which was already known to host an eccentric, P {approx} 55 days Jovian planet, HD 37605b. This second planet, HD 37605c, has a period of {approx}7.5 years with a low eccentricity and an Msin i of {approx}3.4 M{sub Jup}. Our discovery was made with the nearly 8 years of radial velocity follow-up at the Hobby-Eberly Telescope and Keck Observatory, including observations made as part of the Transit Ephemeris Refinement and Monitoring Survey effort to provide precise ephemerides to long-period planets for transit follow-up. With a total of 137 radial velocity observations covering almost 8 years, we provide a good orbital solution of the HD 37605 system, and a precise transit ephemeris for HD 37605b. Our dynamic analysis reveals very minimal planet-planet interaction and an insignificant transit time variation. Using the predicted ephemeris, we performed a transit search for HD 37605b with the photometric data taken by the T12 0.8 m Automatic Photoelectric Telescope (APT) and the MOST satellite. Though the APT photometry did not capture the transit window, it characterized the stellar activity of HD 37605, which is consistent of it being an old, inactive star, with a tentative rotation period of 57.67 days. The MOST photometry enabled us to report a dispositive null detection of a non-grazing transit for this planet. Within the predicted transit window, we exclude an edge-on predicted depth of 1.9% at the >>10{sigma} level, and exclude any transit with an impact parameter b > 0.951 at greater than 5{sigma}. We present the BOOTTRAN package for calculating Keplerian orbital parameter uncertainties via bootstrapping. We made a comparison and found consistency between our orbital fit parameters calculated by the RVLIN package and error bars by BOOTTRAN with those produced by a Bayesian analysis using MCMC.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

THE GREEN BANK TELESCOPE 350 MHz DRIFT-SCAN SURVEY. I. SURVEY OBSERVATIONS AND THE DISCOVERY OF 13 PULSARS

Over the summer of 2007, we obtained 1191 hr of 'drift-scan' pulsar search observations with the Green Bank Telescope at a radio frequency of 350 MHz. Here we describe the survey setup, search procedure, and the discovery and follow-up timing of 13 pulsars. Among the new discoveries, one (PSR J1623-0841) was discovered only through its single pulses, two (PSRs J1327-0755 and J1737-0814) are millisecond pulsars, and another (PSR J2222-0137) is a mildly recycled pulsar. PSR J1327-0755 is a 2.7 ms pulsar at a dispersion measure (DM) of 27.9 pc cm{sup -3} in an 8.7 day orbit with a minimum companion mass of 0.22 M {sub Sun }. PSR J1737-0814 is a 4.2 ms pulsar at a DM of 55.3 pc cm{sup -3} in a 79.3 day orbit with a minimum companion mass of 0.06 M {sub Sun }. PSR J2222-0137 is a 32.8 ms pulsar at a very low DM of 3.27 pc cm{sup -3} in a 2.4 day orbit with a minimum companion mass of 1.11 M {sub Sun }. It is most likely a white-dwarf-neutron-star system or an unusual low-eccentricity double neutron star system. Ten other pulsars discovered in this survey are reported in the companion paper Lynch et al.

79 ASTRONOMY AND ASTROPHYSICS↗