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Aug 6

Bayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search Algorithms

Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer method, comparing Conjugate Gradient (CG) and L-BFGS rotation optimizers, with and without the removal of external rotations, across a benchmark of 500 molecular systems. Our analysis confirms that CG offers higher overall robustness than L-BFGS in this context. While the theoretically-motivated removal of external rotations led to higher computational cost (>40% more energy and force calls) for most systems in this set, our models also reveal a subtle interplay, hinting that this feature may improve the reliability of the L-BFGS optimizer. Rather than identifying a single superior method, our findings support the design of adaptive "chain of methods" workflows. This work showcases how a robust statistical paradigm can move beyond simple performance rankings to inform the intelligent, context-dependent application of computational chemistry methods.

  • 1 authors
·
May 19, 2025 1

Self-Supervised Learning Based on Transformed Image Reconstruction for Equivariance-Coherent Feature Representation

Self-supervised learning (SSL) methods have achieved remarkable success in learning image representations allowing invariances in them - but therefore discarding transformation information that some computer vision tasks actually require. While recent approaches attempt to address this limitation by learning equivariant features using linear operators in feature space, they impose restrictive assumptions that constrain flexibility and generalization. We introduce a weaker definition for the transformation relation between image and feature space denoted as equivariance-coherence. We propose a novel SSL auxiliary task that learns equivariance-coherent representations through intermediate transformation reconstruction, which can be integrated with existing joint embedding SSL methods. Our key idea is to reconstruct images at intermediate points along transformation paths, e.g. when training on 30-degree rotations, we reconstruct the 10-degree and 20-degree rotation states. Reconstructing intermediate states requires the transformation information used in augmentations, rather than suppressing it, and therefore fosters features containing the augmented transformation information. Our method decomposes feature vectors into invariant and equivariant parts, training them with standard SSL losses and reconstruction losses, respectively. We demonstrate substantial improvements on synthetic equivariance benchmarks while maintaining competitive performance on downstream tasks requiring invariant representations. The approach seamlessly integrates with existing SSL methods (iBOT, DINOv2) and consistently enhances performance across diverse tasks, including segmentation, detection, depth estimation, and video dense prediction. Our framework provides a practical way for augmenting SSL methods with equivariant capabilities while preserving invariant performance.

  • 6 authors
·
Feb 9

Can Single-View Mesh Reconstruction Generalize to Robot Camera Rotation?

Single-view mesh reconstruction predicts object meshes and spatial layouts from a single observation, making it attractive for fast robot spatial reasoning and real-to-sim digital twins. However, robot-mounted cameras naturally rotate during manipulation and navigation, while learned single-view reconstruction models often rely on view-dependent priors and may generalize poorly to out-of-distribution camera rotations. Such rotations can introduce 3D inconsistencies, incorrect layouts, and violations of physical constraints, but this failure mode remains under-evaluated. We introduce an evaluation protocol with controlled axis-wise roll, pitch, and yaw sweeps to trace errors in monocular depth estimation (MDE), canonical object meshes, camera-space layout, and physical plausibility within a representative SAM3D-style pipeline. On the Aria Digital Twin dataset and a real Franka wrist-camera sequence, camera rotations induce MDE distortion, layout drift, and collision penetration, while canonical mesh predictions remain relatively stable. A two-stage SAM3D+FoundationPose pipeline is more robust than one-stage feed-forward layout prediction, and our Gravity-Aware Refinement reduces one-stage pairwise ICP-based layout-orientation error by 47.1%. Our evaluation reveals that current single-view mesh reconstruction methods generalize poorly to robot camera rotation, and suggests that explicit gravity cues are important for reliable robotic single-view mesh reconstruction.

  • 7 authors
·
Jun 21

Exo2EgoPose: Leveraging Exocentric Demonstrations for Vision-Language guided Egocentric 3D Hand Pose Forecasting

Perceiving multimodal cues and forecasting fine-grained actions from an egocentric (Ego) perspective is vital for applications like robot manipulation. However, previous studies either rely mainly on under-informed visual inputs to predict coarse human motions or follow the VRM/VLA paradigm, which suffers from insufficient robot data and the gap between human and robot embodiments. We observe that 3D hand pose naturally serves as a unified representation to bridge human-robot actions. Hence, we investigate an under-explored Vision-Language guided Egocentric 3D Hand Pose Forecasting (VL-EHPF) task, which aims to predict future Ego 3D hand poses from visual observations, a language instruction, and pose states. To overcome the limited field-of-view and highly dynamic motions in the Ego view, we propose a framework dubbed Exo2EgoPose, which innovatively leverages holistic and stable exocentric (Exo) demonstrations as guidance to compensate for partial and dynamic Ego-view cues. Specifically, we introduce a Dual-level Exocentric Reconstruction Module (DERM), which incorporates the paired Exo videos as supervision to reconstruct their video-level and chunked frame-level representations, thereby modeling spatial contexts and temporal dynamics. Then, the Global-to-Local Modulation Module (GLMM) utilizes the reconstructed hierarchical Exo representations for progressive feature refinement via attention mechanisms and adaptive modulation, enabling comprehensive Exo guidance for accurate Ego hand pose forecasting. Extensive experiments on AssemblyHands, Ego-Exo4D, and our newly constructed EgoMe-pose benchmarks show the superiority of our method, which outperforms state-of-the-art methods by a large margin. Moreover, it demonstrates an effective human-to-robot transfer capability and yields improvements on the CALVIN dataset. Code will be released.

  • 5 authors
·
Jul 16

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

On the Continuity of Rotation Representations in Neural Networks

In neural networks, it is often desirable to work with various representations of the same space. For example, 3D rotations can be represented with quaternions or Euler angles. In this paper, we advance a definition of a continuous representation, which can be helpful for training deep neural networks. We relate this to topological concepts such as homeomorphism and embedding. We then investigate what are continuous and discontinuous representations for 2D, 3D, and n-dimensional rotations. We demonstrate that for 3D rotations, all representations are discontinuous in the real Euclidean spaces of four or fewer dimensions. Thus, widely used representations such as quaternions and Euler angles are discontinuous and difficult for neural networks to learn. We show that the 3D rotations have continuous representations in 5D and 6D, which are more suitable for learning. We also present continuous representations for the general case of the n-dimensional rotation group SO(n). While our main focus is on rotations, we also show that our constructions apply to other groups such as the orthogonal group and similarity transforms. We finally present empirical results, which show that our continuous rotation representations outperform discontinuous ones for several practical problems in graphics and vision, including a simple autoencoder sanity test, a rotation estimator for 3D point clouds, and an inverse kinematics solver for 3D human poses.

  • 5 authors
·
Dec 17, 2018

EAGOR: Embodied Reasoning in Omni-direction

Omni-directional (360°) cameras provide embodied agents with a holistic view of their surroundings, making them suited for directional reasoning in tasks such as navigation and object search. Existing Vision Language Models (VLMs) project 360° observations to 2D equirectangular projection (ERP) images and process them using architectures designed for perspective images. However, they ignore the spherical nature of 360° observations, where each pixel represents a viewing direction relative to the agent. Consequently, their direction estimates often become inconsistent under camera view transformations caused by agent motion. This limitation is particularly critical for map-free navigation, where the agent must continuously estimate the target direction in its egocentric frame. We propose EAGOR, a training-free, geometry-aware framework for embodied 360° directional reasoning. Instead of predicting target directions as ERP image coordinates, EAGOR formulates directional reasoning as recursive Bayesian estimation directly on the sphere. It maintains a continuous belief over target directions and propagates it equivariantly under agent motion without training the backbone VLMs. To achieve this, we introduce the Spherical Harmonic Belief Field (SH-BF), whose spherical harmonic representation provides a globally defined, rotation-aware basis for directional estimation on the spherical manifold. This formulation eliminates ERP seam discontinuities, latitude distortions, and interpolation errors. We evaluate EAGOR on two benchmark datasets and real-world experiments with a legged robot across directional reasoning tasks. EAGOR consistently outperforms existing methods, achieving average relative gains of +34.4% and +45.6% on HOS and OSR-Bench, respectively, while improving navigation success by +14.6%, reducing step count by 17.7%, and lowering mean angular error by 24.5%.

  • 5 authors
·
Jul 6