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DOE OSTI2026

Structure-Aware Unsupervised, Transformational Machine Learning for Drug Discovery (DTRA Basic Research Final Report)

The major goal of this project is to develop machine learning (ML) methods to enable improved predictive power on real drug discovery for novel targets. More specifically, we planned to demonstrate the capability and effectiveness of ML tools utilizing unlabeled large-volume protein-ligand datasets. We investigated multiple pre-training approaches for 3D protein-ligand structure-based foundation models, without relying on experimental binding data. We also addressed scenarios in which crystal structures are unavailable or binding data are limited. We also planned to develop a complete pipeline to screen novel compounds as well as to demonstrate the capability and effectiveness of the developed methods by testing on a realistic drug discovery task such as SARS-CoV-2. While the major goals and milestones remain consistent with the original proposal, certain technical details have been adjusted, based on the experimental results and related outcomes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

High entropy oxides prediction and discovery by the Mixed Enthalpy-Entropy Descriptor

The vast, high-dimensional composition space of high-entropy oxides (HEOs) offers exceptional opportunities for functional materials discovery, yet it also poses a fundamental challenge: the rational and efficient prediction of stable, synthesizable compositions and the corresponding structure–property relationships. Despite growing interest, the field still lacks broadly applicable, physically grounded descriptors capable of navigating various large chemical spaces. Here, we introduce a Mixed Enthalpy–Entropy Descriptor (MEED) that enables rapid, first-principles–based prediction of HEOs synthesizability across diverse chemistries. Using MEED, we perform high-throughput screening of two distinct HEO families: rocksalt oxides and perovskite oxides. The predicted top candidates in each family were experimentally validated. MEED reveals unifying thermodynamic and structural principles governing stability across both chemical compositions and polymorphs, providing mechanistic insight into the formation of high-entropy phases. This work significantly broadens the accessible chemical design space for HEOs and establishes a data-efficient framework for accelerating the discovery of next-generation functional materials.

Yu, Liping [University of Central Florida]↗

DOE OSTI2010

Structural Genomics and Drug Discovery for Infectious Diseases

The application of structural genomics methods and approaches to proteins from organisms causing infectious diseases is making available the three dimensional structures of many proteins that are potential drug targets and laying the groundwork for structure aided drug discovery efforts. There are a number of structural genomics projects with a focus on pathogens that have been initiated worldwide. The Center for Structural Genomics of Infectious Diseases (CSGID) was recently established to apply state-of-the-art high throughput structural biology technologies to the characterization of proteins from the National Institute for Allergy and Infectious Diseases (NIAID) category A-C pathogens and organisms causing emerging, or re-emerging infectious diseases. The target selection process emphasizes potential biomedical benefits. Selected proteins include known drug targets and their homologs, essential enzymes, virulence factors and vaccine candidates. The Center also provides a structure determination service for the infectious disease scientific community. The ultimate goal is to generate a library of structures that are available to the scientific community and can serve as a starting point for further research and structure aided drug discovery for infectious diseases. To achieve this goal, the CSGID will determine protein crystal structures of 400 proteins and protein-ligand complexes using proven, rapid, highly integrated, and cost-effective methods for such determination, primarily by X-ray crystallography. High throughput crystallographic structure determination is greatly aided by frequent, convenient access to high-performance beamlines at third-generation synchrotron X-ray sources.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Building MCP-native hierarchical AI scientist ecosystems: a perspective on scaling multi-agent scientific discovery

Large language models (LLMs) are evolving from chatbots with limited tool-using capabilities to agentic AI systems that can perform deep research, assist in proposing hypotheses, help design experiments, automate data analysis, and draft scientific reports. However, there are currently two bottlenecks limiting LLMs' real-world impact on the broader scientific research community beyond academic demonstrations: lack of interoperability (repetitive manual tool-integration is required across scenarios) and the need for scalable coordination (unstructured communication and memory become brittle as the number of agents grows). In this Perspective, we argue that the next phase of agentic scientific discovery requires the development of an ecosystem of protocol-native agents and tools organized through hierarchies inspired by human society, beyond the current paradigm of a single monolithic “AI scientist”. We use Model Context Protocol (MCP) as a concrete example of an emerging interoperability layer for scientific tool and context exchange, and we propose three complementary pathways to increase the scaling capabilities of an MCP-native scientific ecosystem by addressing the composability issues: (1) MCP servers for high-value scientific tools maintained by domain experts, (2) automated transformation of existing code repositories into MCP services, and (3) autonomous invention and evolution of new agents and workflows. Finally, we provide a practical roadmap for scaling AI-driven scientific discovery by expanding tool supply and coordination in MCP-native scientific ecosystems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Highlights of Discoveries for δ Scuti Variable Stars from the Kepler Era

The NASA Kepler and follow-on K2 mission (2009–2018) left a legacy of data and discoveries, finding thousands of exoplanets, and also obtaining high-precision long time-series data for hundreds of thousands of stars, including many types of pulsating variables. Here we highlight a few of the ongoing discoveries from Kepler data on δ Scuti pulsating variables, which are core hydrogen-burning stars of about twice the mass of the Sun. We discuss many unsolved problems surrounding the properties of the variability in these stars, and the progress enabled by Kepler data in using pulsations to infer their interior structure, a field of research known as asteroseismology.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

G2PDeep-v2: A Web-Based Deep-Learning Framework for Phenotype Prediction and Biomarker Discovery for All Organisms Using Multi-Omics Data

Multi-omics data offers rich insights into complex traits across organisms, yet integrating and analyzing these datasets for phenotype prediction and marker discovery remains challenging. Researchers need accessible tools that combine deep learning, hyperparameter optimization, visualization, and downstream analysis in a unified web platform. To address this, we developed G2PDeep-v2, a web-based platform powered by deep learning for phenotype prediction and marker discovery from multi-omics data across a wide range of organisms, including humans and plants. The server provides multiple services for researchers to create deep-learning models through an interactive interface and train these models using an automated hyperparameter tuning algorithm on high-performance computing resources. Users can visualize the results of phenotype and markers predictions and perform Gene Set Enrichment Analysis for the significant markers to provide insights into the molecular mechanisms underlying complex diseases, conditions and other biological phenotypes being studied.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

KELT-14b AND KELT-15b: AN INDEPENDENT DISCOVERY OF WASP-122b AND A NEW HOT JUPITER

We report the discovery of KELT-14b and KELT-15b, two hot Jupiters from the KELT-South survey. KELT-14b, an independent discovery of the recently announced WASP-122b, is an inflated Jupiter mass planet that orbits a ~5.0{sub -0.7}{sup +0.3} Gyr, V = 11.0, G2 star that is near the main sequence turnoff. The host star, KELT-14 (TYC 7638-981-1), has an inferred mass M{sub ·} = 1.18{sub -0.07}{sup +0.05} M{sub ⊙} and radius R{sub ·} = 1.37±-0.08 R{sub ⊙}, and has T{sub eff} = 5802{sub -92}{sup +95} K, logg{sub ·} = 4.23{sub -0.04}{sup +0.05} and [Fe/H] = 0.33 ± -0.09. The planet orbits with a period of 1.7100588 ± 0.0000025 days (T{sub 0} = 2457091.02863 ± 0.00047) and has a radius R{sub p} = 1.52{sub -0.11}{sup +0.12} R{sub J} and mass M{sub p} = 1.196 ± 0.072 M{sub J}, and the eccentricity is consistent with zero. KELT-15b is another inflated Jupiter mass planet that orbits a ~4.6{sub -0.4}{sup +0.5} Gyr, V = 11.2, G0 star (TYC 8146-86-1) that is near the “blue hook” stage of evolution prior to the Hertzsprung gap, and has an inferred mass M{sub ·} = 1.181{sub -0.050}{sup +0.051} M{sub ⊙} and radius R{sub ·} = 1.48{sub -0.04}{sup +0.09} R{sub ⊙}, and T{sub eff} = 6003{sub -52}{sup +56} K, logg{sub ·} = 4.17{sub -0.04}{sup +0.02} and [Fe/H] = 0.05 ± 0.03. The planet orbits on a period of 3.329441 ± 0.000016 days (T{sub 0} = 2457029.1663 ± 0.0073) and has a radius R{sub p} = 1.443{sub -0.057}{sup +0.11} R{sub J} and mass M{sub p} = 0.91{sub -0.22}{sup +0.21} M{sub J} and an eccentricity consistent with zero. KELT-14b has the second largest expected emission signal in the K-band for known transiting planets brighter than K < 10.5. Both KELT-14b and KELT-15b are predicted to have large enough emission signals that their secondary eclipses should be detectable using ground-based observatories.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

OSSOS. IV. DISCOVERY OF A DWARF PLANET CANDIDATE IN THE 9:2 RESONANCE WITH NEPTUNE

We report the discovery and orbit of a new dwarf planet candidate, 2015 RR{sub 245}, by the Outer Solar System Origins Survey (OSSOS). The orbit of 2015 RR{sub 245} is eccentric (e = 0.586), with a semimajor axis near 82 au, yielding a perihelion distance of 34 au. 2015 RR{sub 245} has g−r=0.59±0.11 and absolute magnitude H{sub r}=3.6±0.1; for an assumed albedo of p {sub V} = 12%, the object has a diameter of ∼670 km. Based on astrometric measurements from OSSOS and Pan-STARRS1, we find that 2015 RR{sub 245} is securely trapped on ten-megayear timescales in the 9:2 mean-motion resonance with Neptune. It is the first trans-Neptunian object (TNO) identified in this resonance. On hundred-megayear timescales, particles in 2015 RR{sub 245}-like orbits depart and sometimes return to the resonance, indicating that 2015 RR{sub 245} likely forms part of the long-lived metastable population of distant TNOs that drift between resonance sticking and actively scattering via gravitational encounters with Neptune. The discovery of a 9:2 TNO stresses the role of resonances in the long-term evolution of objects in the scattering disk and reinforces the view that distant resonances are heavily populated in the current solar system. This object further motivates detailed modeling of the transient sticking population.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

The Discovery of Quasi-stellar Objects behind M31 and M33

We report the discovery of 11 newly found quasars behind the stellar disks of the spiral galaxies M31 and M33 in the fields covered by the Local Group Galaxy Survey. Their redshifts range from 0.37 to 2.15. Most are X-ray, ultraviolet, and infrared sources. We also report the discovery of five normal background galaxies. Most of these objects were observed owing to their anomalous colors, as part of a program (reported elsewhere) to confirm spectroscopically candidate red supergiant plus B-star binaries; others were discovered as part of our identification of early-type massive stars based upon their optical colors. There are 15 previously known quasars in the same fields, for a grand total of 26, 15 behind M31 and 11 behind M33. Of these, only eight were discovered as part of surveys for quasars; the rest were found accidentally. The quasars are well distributed in the M31 and M33 fields, except for the inner regions, and have the potential for being good probes of the interstellar medium in these stellar disks, as well as serving as zero-point calibrators for Gaia parallaxes.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

A Modern Search for Wolf–Rayet Stars in the Magellanic Clouds. III. A Third Year of Discoveries

For the past three years we have been conducting a survey for Wolf–Rayet (WR) stars in the Large and Small Magellanic Clouds (LMC, SMC). Our previous work resulted in the discovery of a new type of WR star in the LMC, which we are calling WN3/O3. These stars have the emission-line properties of a WN3 star (strong N v, but no N iv), plus the absorption-line properties of an O3 star (Balmer hydrogen plus Pickering He ii, but no He i). Yet, these stars are 15 times fainter than an O3 V star, ruling out the possibility that WN3/O3s are WN3+O3 binaries. Here we report the discovery of two more members of this class, bringing the total number of these objects to 10, 6.5% of the LMC’s total WR population. The optical spectra of nine of these WN3/O3s are virtually indistinguishable from each other, but one of the newly found stars is significantly different, showing a lower excitation emission and absorption spectrum (WN4/O4-ish). In addition, we have newly classified three unusual Of-type stars, including one with a strong C iii λ4650 line, and two rapidly rotating “Oef” stars. We also “rediscovered” a low mass X-ray binary, RX J0513.9-6951, and demonstrate its spectral variability. Finally, we discuss the spectra of 10 low priority WR candidates that turned out to not have He ii emission. These include both a Be star and a B[e] star.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Discovery, Timing, and Multiwavelength Observations of the Black Widow Millisecond Pulsar PSR J1555–2908

Abstract We report the discovery of PSR J1555−2908, a 1.79 ms radio and gamma-ray pulsar in a 5.6 hr binary system with a minimum companion mass of 0.052 M ⊙ . This fast and energetic ( E ̇ = 3 × 10 35 erg s −1 ) millisecond pulsar was first detected as a gamma-ray point source in Fermi Large Area Telescope (LAT) sky survey observations. Guided by a steep-spectrum radio point source in the Fermi error region, we performed a search at 820 MHz with the Green Bank Telescope that first discovered the pulsations. The initial radio pulse timing observations provided enough information to seed a search for gamma-ray pulsations in the LAT data, from which we derive a timing solution valid for the full Fermi mission. In addition to the discovery and timing of radio and gamma-ray pulsations, we searched for X-ray pulsations using NICER but no significant pulsations were detected. We also obtained time-series r -band photometry that indicates strong heating of the companion star by the pulsar wind. Material blown off the heated companion eclipses the 820 MHz radio pulse during inferior conjunction of the companion for ≈10% of the orbit, which is twice the angle subtended by its Roche lobe in an edge-on system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Pegasus IV: Discovery and Spectroscopic Confirmation of an Ultra-faint Dwarf Galaxy in the Constellation Pegasus

We report the discovery of Pegasus IV, an ultra-faint dwarf galaxy found in archival data from the Dark Energy Camera processed by the DECam Local Volume Exploration Survey. Pegasus IV is a compact, ultra-faint stellar system ( pc; M $_{V}$ = −4.25 ± 0.2 mag) located at a heliocentric distance of . Based on spectra of seven nonvariable member stars observed with Magellan/IMACS, we confidently resolve Pegasus IV’s velocity dispersion, measuring km s$^{−1}$ (after excluding three velocity outliers); this implies a mass-to-light ratio of for the system. From the five stars with the highest signal-to-noise spectra, we also measure a systemic metallicity of [Fe/H] = dex, making Pegasus IV one of the most metal-poor ultra-faint dwarfs. We tentatively resolve a nonzero metallicity dispersion for the system. These measurements provide strong evidence that Pegasus IV is a dark-matter-dominated dwarf galaxy, rather than a star cluster. We measure Pegasus IV’s proper motion using data from Gaia Early Data Release 3, finding (μ $_{α*}$, μ $_{δ}$) = (0.33 ± 0.07, −0.21 ± 0.08) mas yr$^{−1}$. When combined with our measured systemic velocity, this proper motion suggests that Pegasus IV is on an elliptical, retrograde orbit, and is currently near its orbital apocenter. Lastly, we identify three potential RR Lyrae variable stars within Pegasus IV, including one candidate member located more than 10 half-light radii away from the system’s centroid. The discovery of yet another ultra-faint dwarf galaxy strongly suggests that the census of Milky Way satellites is still incomplete, even within 100 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Discovery of three pulsating, mixed-atmosphere, extremely low-mass white dwarf precursors

We report the discovery of pulsations in three mixed-atmosphere, extremely low-mass white dwarf (ELM WD, M ⩽ 0.3 M {sub ⊙}) precursors. Following the recent discoveries of pulsations in both ELM and pre-ELM WDs, we targeted pre-ELM WDs with mixed H/He atmospheres with high-speed photometry. We find significant optical variability in all three observed targets with periods in the range 320–590 s, consistent in timescale with theoretical predictions of p-mode pulsations in mixed-atmosphere ≈0.18 M {sub ⊙} He-core pre-ELM WDs. This represents the first empirical evidence that pulsations in pre-ELM WDs can only occur if a significant amount of He is present in the atmosphere. Future, more extensive, timeseries photometry of the brightest of the three new pulsators offers an excellent opportunity to constrain the thickness of the surface H layer, which regulates the cooling timescales for ELM WDs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

DISCOVERY OF RR LYRAE STARS IN THE NUCLEAR BULGE OF THE MILKY WAY

Galactic nuclei, such as that of the Milky Way, are extreme regions with high stellar densities, and in most cases, the hosts of a supermassive black hole. One of the scenarios proposed for the formation of the Galactic nucleus is merging of primordial globular clusters. An implication of this model is that this region should host stars that are characteristically found in old Milky Way globular clusters. RR Lyrae stars are primary distance indicators, well known representatives of old and metal-poor stellar populations, and therefore are regularly found in globular clusters. Here we report the discovery of a dozen RR Lyrae type ab stars in the vicinity of the Galactic center, i.e., in the so-called nuclear stellar bulge of the Milky Way. This discovery provides the first direct observational evidence that the Galactic nuclear stellar bulge contains ancient stars (>10 Gyr old). Based on this we conclude that merging globular clusters likely contributed to the build-up of the high stellar density in the nuclear stellar bulge of the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

DISCOVERY OF A TRANSIENT GAMMA-RAY COUNTERPART TO FRB 131104

We report our discovery in Swift satellite data of a transient gamma-ray counterpart (3.2 σ confidence) to the fast radio burst (FRB) FRB 131104, the first such counterpart to any FRB. The transient has a duration T {sub 90} ≳ 100 s and a fluence S{sub γ} ≈ 4 × 10{sup −6} erg cm{sup −2}, increasing the energy budget for this event by more than a billion times; at the nominal z ≈ 0.55 redshift implied by its dispersion measure, the burst’s gamma-ray energy output is E{sub γ} ≈ 5 × 10{sup 51} erg. The observed radio to gamma-ray fluence ratio for FRB 131104 is consistent with a lower limit we derive from Swift observations of another FRB, which is not detected in gamma-rays, and with an upper limit previously derived for the brightest gamma-ray flare from SGR 1806−20, which was not detected in the radio. X-ray, ultraviolet, and optical observations beginning two days after the FRB do not reveal any associated afterglow, supernova, or transient; Swift observations exclude association with the brightest 65% of Swift gamma-ray burst (GRB) X-ray afterglows, while leaving the possibility of an associated supernova at much more than 10% the FRB’s nominal distance, D ≳ 320 Mpc, largely unconstrained. Transient high-luminosity gamma-ray emission arises most naturally in a relativistic outflow or shock breakout, such as, for example, from magnetar flares, GRBs, relativistic supernovae, and some types of galactic nuclear activity. Our discovery thus bolsters the case for an extragalactic origin for some FRBs and suggests that future rapid-response observations might identify long-lived counterparts, resolving the nature of these mysterious phenomena and realizing their promise as probes of cosmology and fundamental physics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Discovery of a Satellite of the Large Trans-Neptunian Object (225088) 2007 OR{sub 10}

2007 OR{sub 10} is currently the third largest known dwarf planet in the trans-Neptunian region, with an effective radiometric diameter of ∼1535 km. It has a slow rotation period of ∼45 hr that was suspected to be caused by tidal interactions with a satellite undetected at that time. Here, we report on the discovery of a likely moon of 2007 OR{sub 10}, identified on archival Hubble Space Telescope WFC3/UVIS system images. Although the satellite is detected at two epochs, this does not allow an unambiguous determination of the orbit and the orbital period. A feasible 1.5–5.8 · 10{sup 21} kg estimate for the system mass leads to a likely 35–100 day orbital period. The moon is about 4.ͫ2 fainter than 2007 OR{sub 10} in HST images that corresponds to a diameter of 237 km assuming equal albedos with the primary. Due to the relatively small size of the moon, the previous size and albedo estimates for the primary remains unchanged. With this discovery all trans-Neptunian objects larger than 1000 km are now known to harbor satellites, an important constraint for moon formation theories in the young solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Discovery of a Kiloparsec Extended Hard X-Ray Continuum and Fe–Kα from the Compton Thick AGN ESO 428-G014

We report the discovery of kiloparsec-scale diffuse emission in both the hard continuum (3–6 keV) and in the Fe–Kα line in the Compton thick (CT) Seyfert galaxy ESO 428-G014. This extended hard component contains at least ∼24% of the observed 3–8 keV emission, and follows the direction of the extended optical line emission (ionization cone) and radio jet. The extended hard component has ∼0.5% of the intrinsic 2–10 keV luminosity within the bi-cones. A uniform scattering medium of density 1 cm{sup −3} would produce this luminosity in a 1 kpc path length in the bi-cones. Alternatively, higher column density molecular clouds in the disk of ESO 428-G014 may be responsible for these components. The continuum may also be enhanced by the acceleration of charged particles in the radio jet. The steeper spectrum (Γ ∼ 1.7 ± 0.4) of the hard continuum outside of the central 1.″5 radius nuclear region suggests a contribution of scattered/fluorescent intrinsic Seyfert emission. Ultrafast nuclear outflows cannot explain the extended Fe–Kα emission. This discovery suggests that we may need to revise the picture at the base of our interpretation of CT AGN spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

LOFAR Discovery of the Fastest-spinning Millisecond Pulsar in the Galactic Field

We report the discovery of PSR J0952−0607, a 707 Hz binary millisecond pulsar that is now the fastest-spinning neutron star known in the Galactic field (i.e., outside of a globular cluster). PSR J0952−0607 was found using LOFAR at a central observing frequency of 135 MHz, well below the 300 MHz to 3 GHz frequencies typically used in pulsar searches. The discovery is part of an ongoing LOFAR survey targeting unassociated Fermi-Large Area Telescope γ-ray sources. PSR J0952−0607 is in a 6.42 hr orbit around a very low-mass companion (M{sub c}≳0.02 M{sub ⊙}), and we identify a strongly variable optical source, modulated at the orbital period of the pulsar, as the binary companion. The light curve of the companion varies by 1.6 mag from r{sup ′}=22.2 at maximum to r{sup ′}>23.8, indicating that it is irradiated by the pulsar wind. Swift observations place a 3σ upper limit on the 0.3−10 keV X-ray luminosity of L{sub X}<1.1×10{sup 31} erg s{sup −1} (using the 0.97 kpc distance inferred from the dispersion measure). Though no eclipses of the radio pulsar are observed, the properties of the system classify it as a black widow binary. The radio pulsed spectrum of PSR J0952−0607, as determined through flux density measurements at 150 and 350 MHz, is extremely steep with α∼−3 (where S∝ν{sup α}). We discuss the growing evidence that the fastest-spinning radio pulsars have exceptionally steep radio spectra, as well as the prospects for finding more sources like PSR J0952−0607.

79 ASTRONOMY AND ASTROPHYSICS↗