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Nov 3

Photon Quantization and Propagator in Rotating Coordinates

We construct the quantized electromagnetic field and the corresponding photon propagators in a rigidly rotating cylindrical reference frame. Starting from covariant Maxwell theory, we formulate the gauge-fixed field equations and solve them in cylindrical coordinates. The vector nature of the electromagnetic field requires distinguishing orbital and intrinsic angular momentum, with the total angular momentum as the natural quantum number. We construct the two independent physical photon modes in terms of Bessel functions by solving the coupled differential equations, and provide an alternative construction based on a covariant basis of vector eigenfunctions generated by a covariantly constant tetrad. After normalizing the modes with the Maxwell inner product, we quantize the electromagnetic field and define the corresponding photon states and greater and lesser two-point functions. The physical time-ordered propagator is obtained directly from the quantized modes, with its transverse dependence encoded in polarization kernels that retain the cylindrical spatial structure and its spectral poles exhibiting the rotational energy shift. The full gauge-fixed photon propagator is constructed in two complementary ways: from the scalar Green function combined with the tensor transformation of the inertial Feynman-gauge propagator, and from the covariant vector eigensystem through its spectral decomposition and the Fock--Schwinger proper-time representation. We verify that both constructions satisfy the Green-function equation for the complete gauge-fixed Maxwell operator, providing the propagator required for covariant perturbative calculations with internal photon lines.

  • 4 authors
·
Oct 1

OneCanvas: 3D Scene Understanding via Panoramic Reprojection

Existing approaches to 3D scene understanding in Vision-Language Models (VLMs) either rely on complex, model-specific geometry encoders or large training budgets in pursuit of spatial reasoning. Instead, OneCanvas aggregates patch features from all views onto a single equirectangular panoramic canvas. Namely, each patch is unprojected to a 3D world coordinate using its depth and camera pose, then placed on the canvas at the continuous longitude and latitude of that point as seen from the canvas origin, with no rasterization or aggregation across overlapping views. A 3D position embedding of the patch's metric coordinates is added to its feature, restoring the depth lost when collapsing the world position to an angular canvas coordinate. Patches from all frames thus share one spatial coordinate system with no fusion or major architectural modifications of the backbone. The pretrained VLM consumes this representation as if it were an ordinary image. Because the canvas can be centered on any pose of interest, the same representation directly supports situated reasoning from a specific viewpoint, a common requirement in robotics and embodied AI. Thanks to this representation, we can also introduce a spatial pretraining curriculum: by procedurally placing patch features of objects, drawn from real images, at chosen 3D world positions on an otherwise empty canvas, we generate on-the-fly supervision spanning a broad range of spatial reasoning tasks, with answer distributions controlled to reduce spatial reasoning shortcuts. OneCanvas achieves state-of-the-art accuracy on SQA3D and VSI-Bench, and generalizes to out-of-distribution data on SPBench, using an order of magnitude less training compute than the strongest competing methods.

  • 3 authors
·
Jun 16

General teleparallel geometric theory of defects

We revisit the geometric theory of defects. In the differential-geometric models of defects that have been adopted since the 1950s, dislocations have been associated with torsion, disclinations with the full curvature, and point defects with the first kind trace of non-metricity. The mainstream formulation exhibits several conceptual and technical shortcomings, most notably a hierarchy inconsistency, the non-exictence of a genuine metric formulation, and the potential emergence of Ostrogradsky-type instabilities. These issues have motivated us to develop a new framework, namely a generalized teleparallel geometric theory of defects. In our model, dislocations are identified with the trace of torsion, disclinations with the second kind trace of the non-metricity, and point defects with the first kind trace of the non-metricity. In addition, we retain the scalar part torsion as a free parameter for describing some possible unknown degrees of freedom in the theory of defects. The proposed geometric theory of defects is free from all of the aforementioned drawbacks and is therefore worthy of further investigation. To ensure the coherence and completeness of the discussion, we begin our analysis with elastic deformations, then summarize the existing metric-affine geometric theory of defects, and finally proceed to our original contribution, namely the new theory introduced here. We formulate the entire theory in Eulerian coordinates. Naturally, all results can be reformulated in Lagrangian coordinates as well. All analyses and formulae are expressed in the language of exterior algebra and are carried out in coordinate-independent orthonormal frames.

  • 3 authors
·
Feb 1

Intervention anchors and scientific verification in synthetic vascular predictive representations

Complete orthogonal predictive coordinates do not by themselves bind a latent direction to a named intervention. We present a mathematical and synthetic audit motivated by vascular device-vessel suitcordance. Capacity-matched least-squares predictors were exactly equivalent under complete fixed output transforms, whereas an anchor-only observer recovered interpretations only within the span of known perturbation signatures. Six three-dimensional configurations across 64 seeds gave a maximum paired prediction discrepancy of 6.7e-15 but a median untransported edit error of 1.513. Coordinate transport removed that error. Noisy and weak anchors constrained calibration stability, and changing the representation basis required recalibration or verified transport. Across 256 additional fits in dimensions 3-24, prediction equivalence persisted within 4.0e-15. We then evaluated nine deliberate runnable fault classes across 64 seeds. All 576 faulty executions completed, but each violated at least one reconstruction, prediction, delivered-edit or scope contract; all 320 valid control records passed. Repeating a faulty implementation gave exact self-agreement despite error against the separately computed simulator expectation. For one omitted-direction defect, probe coverage followed its analytic law, and rank-aware abstention protected unsupported interpretations. Scalar-noise experiments exposed both missed weak faults and excessive rejection under narrow relative tolerances. These controls provide an executable separation of prediction, semantic support and scientific acceptance. They are synthetic numerical audits, not clinical validation, neural JEPA-Anything replication, agent learning or patient treatment-effect estimation.

  • 7 authors
·
Oct 7

Geographic Location Encoding with Spherical Harmonics and Sinusoidal Representation Networks

Learning feature representations of geographical space is vital for any machine learning model that integrates geolocated data, spanning application domains such as remote sensing, ecology, or epidemiology. Recent work mostly embeds coordinates using sine and cosine projections based on Double Fourier Sphere (DFS) features -- these embeddings assume a rectangular data domain even on global data, which can lead to artifacts, especially at the poles. At the same time, relatively little attention has been paid to the exact design of the neural network architectures these functional embeddings are combined with. This work proposes a novel location encoder for globally distributed geographic data that combines spherical harmonic basis functions, natively defined on spherical surfaces, with sinusoidal representation networks (SirenNets) that can be interpreted as learned Double Fourier Sphere embedding. We systematically evaluate the cross-product of positional embeddings and neural network architectures across various classification and regression benchmarks and synthetic evaluation datasets. In contrast to previous approaches that require the combination of both positional encoding and neural networks to learn meaningful representations, we show that both spherical harmonics and sinusoidal representation networks are competitive on their own but set state-of-the-art performances across tasks when combined. We provide source code at www.github.com/marccoru/locationencoder

  • 5 authors
·
Oct 10, 2023

Astrometric Effects of a Stochastic Gravitational Wave Background

A stochastic gravitational wave background causes the apparent positions of distant sources to fluctuate, with angular deflections of order the characteristic strain amplitude of the gravitational waves. These fluctuations may be detectable with high precision astrometry, as first suggested by Braginsky et al. in 1990. Several researchers have made order of magnitude estimates of the upper limits obtainable on the gravitational wave spectrum \Omega_gw(f), at frequencies of order f ~ 1 yr^-1, both for the future space-based optical interferometry missions GAIA and SIM, and for VLBI interferometry in radio wavelengths with the SKA. For GAIA, tracking N ~ 10^6 quasars over a time of T ~ 1 yr with an angular accuracy of \Delta \theta ~ 10 \mu as would yield a sensitivity level of \Omega_gw ~ (\Delta \theta)^2/(N T^2 H_0^2) ~ 10^-6, which would be comparable with pulsar timing. In this paper we take a first step toward firming up these estimates by computing in detail the statistical properties of the angular deflections caused by a stochastic background. We compute analytically the two point correlation function of the deflections on the sphere, and the spectrum as a function of frequency and angular scale. The fluctuations are concentrated at low frequencies (for a scale invariant stochastic background), and at large angular scales, starting with the quadrupole. The magnetic-type and electric-type pieces of the fluctuations have equal amounts of power.

  • 2 authors
·
Sep 21, 2010

CMB signature of a super-Hubble inhomogeneity in the gravitational field enclosing the present Hubble volume

Repeated studies of the CMB based on WMAP data have revealed an apparent asymmetry in the distribution of temperature fluctuations over the celestial sphere. The studies indicate that the amplitudes of temperature fluctuations are higher in one hemisphere than in the other. We consider whether this asymmetry could originate from a large scale inhomogeneity in the gravitational field enclosing the present Hubble volume. We examine what effect the presence of an inhomogeneity in the gravitational field of size larger than the present Hubble radius would have on the temperature distribution of the CMB and start eliciting its observational signature in the CMB power spectrum. The covariance function contains, in addition to the diagonal entries of the conventional CMB temperature anisostropy power spectrum, non-diagonal entries. We find that specific non-diagonal entries of the covariance function are sensitive to the strength of the inhomogeneity, while the diagonal entries are not. These non-diagonal entries, which are not present in the case of a homogeneous background geometry, are observational signatures of a large-scale inhomogeneity in the background geometry of the universe. Furthermore, we find that an inhomogeneity in the gravitational potential of super-Hubble size would yield a power asymmetry in the CMB with maximal asymmetry at an angle of 90 degrees to the CMB dipole axis. The axis of the CMB power asymmetry was recently estimated by Eriksen et. al. to be located at angles between 83 and 96 degrees to the CMB dipole axis, which is consistent with the prediction of our model. This implies that the location of the observed power asymmetry in the CMB sky could be accounted for by a large-scale inhomogeneity in the gravitational field enclosing the present Hubble volume.

  • 1 authors
·
Jan 4, 2010

Perfect Detection, Failed Control: The Geometry of Knowing vs. Steering in Language Models

A central aspiration of mechanistic interpretability is controllability: if we know where a behavior is represented in a model's activations, we should be able to modify it. This rests on a hidden premise -- that the direction which detects a behavior and the direction which controls it are the same, or close. We test this geometrically: what is the angle between the direction that best detects a behavior and the one that best causes it? If detection implies control the cosine is near 1; otherwise it quantifies a detection-intervention gap. On Gemma 2-2B-it, output format (clean JSON vs markdown fencing) collapses both roles onto one axis. Hallucination does not: the model detects fake entities with perfect linear separability (AUC = 1.000 from layer 5), yet that direction sits at cos = 0.12 (about 83 degrees) from the direction producing a refusal -- a small, reproducible alignment, far from the cos = 1 that "detection is control" would require. A detector built from activations, with no chosen tokens, likewise fails to align (cos = -0.06). The gap generalizes: across four models from three families and two scales (1B-9B), cos stays in [0.12, 0.20], identical before and after instruction tuning (0.1197 vs 0.1200), placing its origin in pretraining. A 15-degree rotation toward the refusal direction partially bridges it -- 73% and 60% refusal on two held-out fake-entity categories at 1.8% false positives. We then ask whether this cosine predicts steerability, and it does not: detection is a high-dimensional class, not a single direction, and what separates the steerable case is functional, not readable from a static angle. The cosine is a weight-computable signature of the dissociation between knowing and steering, not a predictor of it.

  • 5 authors
·
Jun 22

Dandelion: A Spherical Flower for Neural Simulation of Planetary Dynamics

Many dynamical processes unfold on the sphere but the default scientific machine learning architectures are Euclidean. Applying these architectures on a regular lat-lon grid causes problems: Cartesian convolutions become distorted at high latitude; 2D FFTs in Fourier neural operators incorrectly assume double periodicity; Cartesian positional encodings in ViTs distort spherical geodesic distances. Recent work moves towards natively spherical primitives, including spherical convolutions (e.g., DeepSphere or DISCO), Spherical Fourier Neural Operators (SFNOs), and geodesic attention. Here we propose Dandelion, a spherical version of Flower, a warp-based neural PDE solver. Layers of Dandelion predict a tangent-plane displacement and transport features along great circles. We obtain a U-Net-like structure by implementing hierarchical pooling entirely in the spherical-harmonic domain. There are thus no convolutions: spatial mixing is achieved only through spherical coordinate changes, or warps. To compare Dandelion with existing spherical architectures, we release an evolving benchmark suite of challenging, natively-spherical PDE datasets including a modified Galewsky jet, anomalous chained turbulence, Cahn-Hilliard decomposition, spherical Riemann shocks, Held-Suarez dry atmospheric transport and global ocean dynamics. This new benchmark fills the gap in existing spherical datasets which are either too small and stylized, or much too large (ERA5) for model iteration. Dandelion is best or second-best on every dataset, and the gap to non-warp baselines widens with resolution: at 256times 512, Dandelion and Flower2D occupy the top two slots in both single-step prediction and rollout.

  • 3 authors
·
Aug 26

Finite difference method in prolate spheroidal coordinates for freely suspended spheroidal particles in linear flows of viscous and viscoelastic fluids

A finite difference scheme is used to develop a numerical method to solve the flow of an unbounded viscoelastic fluid with zero to moderate inertia around a prolate spheroidal particle. The equations are written in prolate spheroidal coordinates, and the shape of the particle is exactly resolved as one of the coordinate surfaces representing the inner boundary of the computational domain. As the prolate spheroidal grid is naturally clustered near the particle surface, good resolution is obtained in the regions where the gradients of relevant flow variables are most significant. This coordinate system also allows large domain sizes with a reasonable number of mesh points to simulate unbounded fluid around a particle. Changing the aspect ratio of the inner computational boundary enables simulations of different particle shapes ranging from a sphere to a slender fiber. Numerical studies of the latter particle shape allow testing of slender body theories. The mass and momentum equations are solved with a Schur complement approach allowing us to solve the zero inertia case necessary to isolate the viscoelastic effects. The singularities associated with the coordinate system are overcome using L'Hopital's rule. A straightforward imposition of conditions representing a time-varying combination of linear flows on the outer boundary allows us to study various flows with the same computational domain geometry. {For the special but important case of zero fluid and particle inertia we obtain a novel formulation that satisfies the force- and torque-free constraint in an iteration-free manner.} The numerical method is demonstrated for various flows of Newtonian and viscoelastic fluids around spheres and spheroids (including those with large aspect ratio). Good agreement is demonstrated with existing theoretical and numerical results.

  • 2 authors
·
Oct 9, 2023

The Simons Observatory: Cryogenic Half Wave Plate Rotation Mechanism for the Small Aperture Telescopes

We present the requirements, design and evaluation of the cryogenic continuously rotating half-wave plate (CHWP) for the Simons Observatory (SO). SO is a cosmic microwave background (CMB) polarization experiment at Parque Astron\'{o}mico Atacama in northern Chile that covers a wide range of angular scales using both small (0.42 m) and large (6 m) aperture telescopes. In particular, the small aperture telescopes (SATs) focus on large angular scales for primordial B-mode polarization. To this end, the SATs employ a CHWP to modulate the polarization of the incident light at 8 Hz, suppressing atmospheric 1/f noise and mitigating systematic uncertainties that would otherwise arise due to the differential response of detectors sensitive to orthogonal polarizations. The CHWP consists of a 505 mm diameter achromatic sapphire HWP and a cryogenic rotation mechanism, both of which are cooled down to sim50 K to reduce detector thermal loading. Under normal operation the HWP is suspended by a superconducting magnetic bearing and rotates with a constant 2 Hz frequency, controlled by an electromagnetic synchronous motor. We find that the number of superconductors and magnets that make up the superconducting magnetic bearing are important design parameters, especially for the rotation mechanism's vibration performance. The rotation angle is detected through an angular encoder with a noise level of 0.07 muradmathrm{s}. During a cooldown, the rotor is held in place by a grip-and-release mechanism that serves as both an alignment device and a thermal path. In this paper we provide an overview of the SO SAT CHWP: its requirements, hardware design, and laboratory performance.

  • 27 authors
·
Sep 26, 2023

Optimised angular power spectra for spectroscopic galaxy surveys

The angular power spectrum is a gauge-independent observable that is in principle the natural tool for analysing galaxy number counts. In practice, the problem is that the computational requirements for next-generation spectroscopic surveys such as Euclid and the Square Kilometre Array are currently unfeasible. We propose a new method to save computational time for spectroscopic angular power spectra. This hybrid method is modelled on the Fourier power spectrum approach of treating relatively thick redshift bins (redshift width ~0.1) as separate surveys. In the hybrid method, each thick bin is further subdivided into thin bins (redshift width ~0.01); all the correlations within each thick bin are computed, while cross-bin correlations beyond the thick bins are neglected. Constraints on cosmological parameters from the hybrid method are comparable to those from the standard galaxy power spectrum analysis - but they have the advantage that cosmic evolution, wide-angle and lensing effects are naturally included, while no Alcock-Paczynski correction is needed. The hybrid method delivers much tighter constraints than a 2D tomographic approach that is typical for photometric surveys, which considers only thick bins and the correlations between them. Furthermore, for standard cosmological parameters our method is not biased by neglecting the effects of lensing on number counts, while the tomographic method is strongly biased.

  • 4 authors
·
Mar 28, 2018

Sphere Retraction Normalizations

Residual connections are the de facto mechanism for training deep neural networks stably. Geodesic Normalization (GeoNorm) recasts them on a Riemannian manifold, orthogonalizing each layer output against the current hidden state and applying the resulting update through the Riemannian exponential map. Every hidden state thus keeps a constant ell_{2}-norm, confining the residual stream to a hypersphere. The exponential map, however, is only one member of a broad family of retraction maps. We show that on the hypersphere this entire family collapses to a single scalar design choice. What distinguishes one retraction from another is only how the magnitude of an update is converted into a rotation angle within the plane spanned by the hidden state and the update. This view places Euclidean residual connections and GeoNorm in one framework. Instantiating it with the metric projection retraction and the Cayley retraction yields Proj-SpheretNorm and Cay-SpheretNorm, which are exactly norm-preserving yet require only algebraic operations. Both prove to be members of a one-parameter family of angular retractions, p-SpheretNorm, whose rotation angle saturates rather than growing without bound. The two methods above are recovered exactly at p = 1 and p = 2, while the identity map and GeoNorm arise only as limits at either end. On nanoGPT, all three methods outperform existing lightweight deep connection schemes, and the best validation loss is attained at finite p, indicating that the exponential map is not the preferred retraction for spherical residual streams but merely one end of a spectrum.

  • 4 authors
·
Aug 1

Constructing the canonical harmonic coordinates of Kerr metric to the fourth post-Minkowskian order

In this paper we construct the canonical harmonic coordinates of the Kerr metric within the multipolar post-Minkowskian (MPM) formalism to the fourth post-Minkowskian (4PM) order. Based on the well known Geroch--Hansen moments of Kerr metric and Gürsel's theorem, we derive the exact canonical MPM moments M_L,S_L, which are free of any gauge moments. With these moments, we iteratively compute the gothic metric perturbation h^{μν}_{can} up to 4PM order and compute the 4PM canonical metric g_{μν}^{can}. The resulting spatial and time components of these metrics are even functions of the spin parameter a while the mixed components are odd. This parity property distinguishes the canonical coordinates from other harmonic coordinates. To contrast this minimal-gauge construction, we also extract the 1PM source moments of the Kerr metric in the Jiang--Lin coordinates. We find that the Jiang--Lin representation possesses non-vanishing gauge moments starting from the 1PM order, whereas in the canonical representation gauge moments vanish to all orders. This comparison highlights the canonical coordinates as the most gauge-pure representation of the Kerr metric in the MPM framework. The complete canonical metric for the Schwarzschild case is also computed to all PM orders. A recent independent construction by Damgaard et al. using momentum-space recursion yields 4PM equivalent results expressed as a power series in a, providing a cross-validation of our closed-form 4PM canonical metric. The coordinate transformation linking the canonical Kerr coordinates to previously known harmonic Kerr coordinates remains an open problem.

  • 3 authors
·
Aug 13

BoundMPC: Cartesian Trajectory Planning with Error Bounds based on Model Predictive Control in the Joint Space

This work presents a novel online model-predictive trajectory planner for robotic manipulators called BoundMPC. This planner allows the collision-free following of Cartesian reference paths in the end-effector's position and orientation, including via-points, within desired asymmetric bounds of the orthogonal path error. The path parameter synchronizes the position and orientation reference paths. The decomposition of the path error into the tangential direction, describing the path progress, and the orthogonal direction, which represents the deviation from the path, is well known for the position from the path-following control in the literature. This paper extends this idea to the orientation by utilizing the Lie theory of rotations. Moreover, the orthogonal error plane is further decomposed into basis directions to define asymmetric Cartesian error bounds easily. Using piecewise linear position and orientation reference paths with via-points is computationally very efficient and allows replanning the pose trajectories during the robot's motion. This feature makes it possible to use this planner for dynamically changing environments and varying goals. The flexibility and performance of BoundMPC are experimentally demonstrated by two scenarios on a 7-DoF Kuka LBR iiwa 14 R820 robot. The first scenario shows the transfer of a larger object from a start to a goal pose through a confined space where the object must be tilted. The second scenario deals with grasping an object from a table where the grasping point changes during the robot's motion, and collisions with other obstacles in the scene must be avoided.

  • 4 authors
·
Jan 10, 2024

VI-Net: Boosting Category-level 6D Object Pose Estimation via Learning Decoupled Rotations on the Spherical Representations

Rotation estimation of high precision from an RGB-D object observation is a huge challenge in 6D object pose estimation, due to the difficulty of learning in the non-linear space of SO(3). In this paper, we propose a novel rotation estimation network, termed as VI-Net, to make the task easier by decoupling the rotation as the combination of a viewpoint rotation and an in-plane rotation. More specifically, VI-Net bases the feature learning on the sphere with two individual branches for the estimates of two factorized rotations, where a V-Branch is employed to learn the viewpoint rotation via binary classification on the spherical signals, while another I-Branch is used to estimate the in-plane rotation by transforming the signals to view from the zenith direction. To process the spherical signals, a Spherical Feature Pyramid Network is constructed based on a novel design of SPAtial Spherical Convolution (SPA-SConv), which settles the boundary problem of spherical signals via feature padding and realizesviewpoint-equivariant feature extraction by symmetric convolutional operations. We apply the proposed VI-Net to the challenging task of category-level 6D object pose estimation for predicting the poses of unknown objects without available CAD models; experiments on the benchmarking datasets confirm the efficacy of our method, which outperforms the existing ones with a large margin in the regime of high precision.

  • 4 authors
·
Aug 19, 2023

EDDA-Coordinata: An Annotated Dataset of Historical Geographic Coordinates

This paper introduces a dataset of enriched geographic coordinates retrieved from Diderot and d'Alembert's eighteenth-century Encyclopedie. Automatically recovering geographic coordinates from historical texts is a complex task, as they are expressed in a variety of ways and with varying levels of precision. To improve retrieval of coordinates from similar digitized early modern texts, we have created a gold standard dataset, trained models, published the resulting inferred and normalized coordinate data, and experimented applying these models to new texts. From 74,000 total articles in each of the digitized versions of the Encyclopedie from ARTFL and ENCCRE, we examined 15,278 geographical entries, manually identifying 4,798 containing coordinates, and 10,480 with descriptive but non-numerical references. Leveraging our gold standard annotations, we trained transformer-based models to retrieve and normalize coordinates. The pipeline presented here combines a classifier to identify coordinate-bearing entries and a second model for retrieval, tested across encoder-decoder and decoder architectures. Cross-validation yielded an 86% EM score. On an out-of-domain eighteenth-century Trevoux dictionary (also in French), our fine-tuned model had a 61% EM score, while for the nineteenth-century, 7th edition of the Encyclopaedia Britannica in English, the EM was 77%. These findings highlight the gold standard dataset's usefulness as training data, and our two-step method's cross-lingual, cross-domain generalizability.

  • 4 authors
·
Feb 27

Kinematical correlations via κ-Poincaré coproducts

We study a kinematical consequence of the Hopf-algebraic momentum composition law in κ-Minkowski spacetime. The same curved momentum space can be described in different coordinates. In the bicrossproduct basis the ordered-plane-wave labels are the translation-generator eigenvalues, so the relevant map is one-to-one. In the classical basis, instead, the translation eigenvalues P_μ are nonlinearly related to the ordered-plane-wave labels p_μ. This relation can fail to be globally one-to-one in a high-momentum region. When a given classical-basis four-momentum admits more than one real auxiliary preimage, the branch-sensitive quantity P_+equiv P_0+P_4=κe^{p_0/κ} enters the coproduct and resolves the branches in two-particle states. Imposing the vanishing total-momentum constraint therefore gives branch-dependent κ-deformed back-to-back momentum correlations. In a single-branch regime this is just a deformed correlated product, while in a multibranch regime a state specified only by P_μ can be expanded into distinct auxiliary branches. If P_μ are taken as the directly meaningful momenta, the physical content is the resulting deformed correlation pattern. If the auxiliary variables p_μ are assigned operational meaning, the same constrained state can be interpreted as a superposition over different auxiliary branches. We also compare this structure with standard regular self-adjoint nonrelativistic minimal-length models and find no analogous smooth local two-real-branch inversion on their physical domains.

  • 2 authors
·
Jun 1

Spherical convolutions on molecular graphs for protein model quality assessment

Processing information on 3D objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using rotation-equivariant operations. However, contrary to images, graphs generally have irregular topology. This makes it challenging to define a rotation-equivariant convolution operation on these structures. In this work, we propose Spherical Graph Convolutional Network (S-GCN) that processes 3D models of proteins represented as molecular graphs. In a protein molecule, individual amino acids have common topological elements. This allows us to unambiguously associate each amino acid with a local coordinate system and construct rotation-equivariant spherical filters that operate on angular information between graph nodes. Within the framework of the protein model quality assessment problem, we demonstrate that the proposed spherical convolution method significantly improves the quality of model assessment compared to the standard message-passing approach. It is also comparable to state-of-the-art methods, as we demonstrate on Critical Assessment of Structure Prediction (CASP) benchmarks. The proposed technique operates only on geometric features of protein 3D models. This makes it universal and applicable to any other geometric-learning task where the graph structure allows constructing local coordinate systems.

  • 3 authors
·
Nov 16, 2020