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At least 217 records · Page 12

Projective Integral Updates for High-Dimensional Variational Inference

Variational inference is an approximation framework for Bayesian inference that seeks to improve quantified uncertainty in predictions by optimizing a simplified distribution over parameters to stand in for the full posterior. Capturing model variations that remain consistent with training data enables more robust predictions by reducing parameter sensitivity. This work introduces a fixed-point optimization for variational inference that is applicable when every feasible log density can be expressed as a linear combination of functions from a given basis. In such cases, the optimizer becomes a fixed-point of projective integral updates. When the basis spans univariate quadratics in each parameter, the feasible distributions are Gaussian mean-fields and the projective integral updates yield quasi-Newton variational Bayes (QNVB). Other bases and updates are also possible. Since these updates require high-dimensional integration, this work begins by proposing an efficient quasirandom sequence of quadratures for mean-field distributions. Each iterate of the sequence contains two evaluation points that combine to correctly integrate all univariate quadratic functions and, if the mean-field factors are symmetric, all univariate cubics. More importantly, averaging results over short subsequences achieves periodic exactness on a much larger space of multivariate polynomials of quadratic total degree. The corresponding variational updates require four loss evaluations with standard (not second-order) backpropagation to eliminate error terms from over half of all multivariate quadratic basis functions. Furthermore, this integration technique is motivated by first proposing stochastic blocked mean-field quadratures, which may be useful in other contexts. A PyTorch implementation of QNVB allows for better control over model uncertainty during training than competing methods. Experiments demonstrate superior generalizability for multiple learning problems and architectures.

Gaussian mean-field↗

Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation

This Final Scientific and Technical Report summarizes work performed under the Phase IIA SBIR project “Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation” (DE-SC0020906) from August 2023 through August 2025. The objective of the Phase IIA effort was to mature and harden capabilities developed during Phase II, with the goal of enabling practical interoperability between Coreform’s isogeometric analysis (IGA) technologies and the Multiphysics Object-Oriented Simulation Environment (MOOSE), while improving robustness, performance, and scalability for complex, nuclear-relevant geometries. Over the course of Phase IIA, the project established and validated an extraction-based interoperability pathway between Coreform tools and MOOSE. A combined mesh and matrix format was defined collaboratively with MOOSE developers and integrated into the solver, enabling standard MOOSE workflows to operate on data exported from Coreform’s IGA and Flex Representation Method (FRM) pipelines. Early demonstrations validated architectural compatibility using linear solid mechanics problems, while later efforts focused on benchmark testing and external use. By the end of the project period, engineers at BWXT were able to independently set up and execute a simulation using the Coreform–MOOSE workflow and provide direct feedback that informed further refinement. In parallel, substantial effort was devoted to improving the robustness of trimmed U-spline construction for complex CAD geometries. A growing test suite of nuclear-relevant models was compiled through collaboration with multiple stakeholders and used to drive extensive bug fixing and reliability improvements. These efforts resulted in improved robustness and performance, including the addition of fallback capabilities that enhance reliability when the underlying commercial CAD kernel fails. Performance-oriented work progressed later in the project, with the development and demonstration of methods to decompose complex geometries into structured subregions and updated data representations to support more efficient solver processing. Additionally, extensive enhancements to threadsafe parallel data structures and trimming operations established a foundation for scalable processing of large assemblies. Collaboration with Sandia National Laboratories on the SGM geometric modeling kernel advanced to a functioning interface test case, positioning the workflow for future kernel integration. Overall, the Phase IIA effort successfully transitioned the project from architectural proof-of-concept to externally exercised, solver-integrated capability, while clarifying remaining technical challenges related to standardization, performance optimization, and kernel integration.

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Materials Data on GaCuO2 by Materials Project

CuGaO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. Ga3+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa3Cu tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on GaAgO2 by Materials Project

AgGaO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. Ga3+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Ag1+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Ag tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on AlAuO2 by Materials Project

AuAlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.15 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded to one Au1+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Au tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on InAuO2 by Materials Project

AuInO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.08 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded to one Au1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Au tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on InAgO2 by Materials Project

AgInO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded to one Ag1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Ag tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on PrCr2Si2C by Materials Project

PrCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Pr–Si bond lengths are 3.10 Å. Both Pr–C bond lengths are 2.70 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.47 Å. Both Cr–C bond lengths are 2.00 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.53 Å. C4- is bonded to two equivalent Pr3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CPr2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on PrSi2Mo2C by Materials Project

PrMo2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Pr–Si bond lengths are 3.23 Å. Both Pr–C bond lengths are 2.72 Å. Mo+4.50+ is bonded to four equivalent Si4- and two equivalent C4- atoms to form a mixture of distorted face, edge, and corner-sharing MoSi4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–Si bond lengths are 2.60 Å. Both Mo–C bond lengths are 2.12 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Mo+4.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å. C4- is bonded to two equivalent Pr3+ and four equivalent Mo+4.50+ atoms to form corner-sharing CPr2Mo4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on Cu2SO4 by Materials Project

Cu2SO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to four equivalent O2- atoms. There are two shorter (1.89 Å) and two longer (2.68 Å) Cu–O bond lengths. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and one S6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on SrLiN by Materials Project

LiSrN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.97 Å. Sr2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. All Sr–N bond lengths are 2.65 Å. N3- is bonded to two equivalent Li1+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing NSr4Li2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗

Materials Data on AlCuO2 by Materials Project

CuAlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.93 Å. O2- is bonded to one Cu1+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on UNb3O10 by Materials Project

UNb3O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U5+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.87 Å) and four longer (2.62 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Nb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one Nb5+ atom. The O–Nb bond length is 2.35 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on SrLiTa2O6F by Materials Project

LiSrTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.72 Å. Both Li–F bond lengths are 2.14 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form SrO6F2 hexagonal bipyramids that share edges with two equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. All Sr–O bond lengths are 2.66 Å. Both Sr–F bond lengths are 2.45 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. F1- is bonded to two equivalent Li1+ and two equivalent Sr2+ atoms to form corner-sharing FSr2Li2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Cu2Ag2O3 by Materials Project

Ag2Cu2O3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.01 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu2Ag2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Cu2+ atoms to form distorted OCu4 tetrahedra that share corners with eight OCu4 tetrahedra and edges with two equivalent OCu2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on C2S3N2 by Materials Project

C2N2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.69 Å. N1- is bonded in a single-bond geometry to one C4+ and three S2- atoms. There are a spread of N–S bond distances ranging from 3.26–3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent N1- and two equivalent S2- atoms. Both S–S bond lengths are 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one C4+, two equivalent N1-, and one S2- atom.

36 MATERIALS SCIENCE↗

Materials Data on BaCu3O4 by Materials Project

BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on InCuO2 by Materials Project

CuInO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded to one Cu1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.

36 MATERIALS SCIENCE↗