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How to stabilize nitrogen-rich high-energy-density molecules under conventional conditions is particularly important for the energy storage and conversion of such systems and has attracted extensive attention. In this work, our theoretical study showed for the first time that the stabilization mechanism of the nitrogen ring conformed to the superatomic properties at the atomic level. This result occurred because the stabilized anionic nitrogen rings generally showed planar high symmetry and the injected electrons occupied the superatomic molecular orbitals (SAMOs) of the nitrogen rings. According to these results, we identified the typical stabilized anionic nitrogen ring structures N64-, N5- and N42-, and their superatomic electronic configurations were 1S21P41D41F22S21P21F21D42P41G41F4, 1S21P41D41P22S21F41D42P4 and 1S21P41D21P21D22S22P41D4, respectively. On this basis, we further designed a pathway to stabilize nitrogen rings by introducing metal atoms as electron donors to form neutral ThN6, LiN5 and MgN4 structures, thereby replacing the anionization of systems. Our study highlights the importance of developing nitrogen-rich energetic materials from the perspective of superatoms., Comment: 6 pages, 3 figures

Recently, multiple data-driven models based on machine learning for weather forecasting have emerged. These models are highly competitive in terms of accuracy compared to traditional numerical weather prediction (NWP) systems. In particular, the Pangu-Weather model, which is open source for non-commercial use, has been validated for its forecasting performance by the European Centre for Medium-Range Weather Forecasts (ECMWF) and has recently been published in the journal "Nature". In this paper, we evaluate the compatibility of the Pangu-Weather model with several commonly used NWP operational analyses through case studies. The results indicate that the Pangu-Weather model is compatible with different operational analyses from various NWP systems as the model initial conditions, and it exhibits a relatively stable forecasting capability. Furthermore, we have verified that improving the quality of global or local initial conditions significantly contributes to enhancing the forecasting performance of the Pangu-Weather model.

The donor-acceptor exchange (DAE) is a significant hydrogen bond network rearrangement (HBNR) mechanism because it can lead to the change of hydrogen bond direction. In this work, we report a new DAE mechanism found in water trimer that is realized by sequential flipping (SF) of all molecules rather than the well-known proton transfer (PT) process. Meanwhile, the SF process has a much smaller potential barrier (0.262 eV) than the previously predicted collective rotation process (about 1.7 eV), implying that SF process is a main flipping process that can lead to DAE. Importantly, high-precision ab initio calculations show that SF-DAE can make the water ring to show a clear chiral difference from PT-DAE, which brings the prospect of distinguishing the two confusing processes based on circular dichroism spectra. The reaction rate analysis including the quantum tunneling indicates an obvious temperature-dependent competitive relationship between SF and PT processes, specifically, the SF process dominates above 65 K, while the PT process dominates below 65 K. Therefore, in most cases, the contribution for DAE mainly comes from the flipping process, rather than the PT process as previously thought. Our work enriches the understanding of the DAE mechanism in water trimer and provides a piece of the jigsaw that has been sought to the HBNR mechanism., Comment: 9 pages, 4 figures

The highly irregular spiking activity of cortical neurons and behavioral variability suggest that the brain could operate in a fundamentally probabilistic way. Mimicking how the brain implements and learns probabilistic computation could be a key to developing machine intelligence that can think more like humans. In this work, we propose a theory of stochastic neural computing (SNC) in which streams of noisy inputs are transformed and processed through populations of nonlinearly coupled spiking neurons. To account for the propagation of correlated neural variability, we derive from first principles a moment embedding for spiking neural network (SNN). This leads to a new class of deep learning model called the moment neural network (MNN) which naturally generalizes rate-based neural networks to second order. As the MNN faithfully captures the stationary statistics of spiking neural activity, it can serve as a powerful proxy for training SNN with zero free parameters. Through joint manipulation of mean firing rate and noise correlations in a task-driven way, the model is able to learn inference tasks while simultaneously minimizing prediction uncertainty, resulting in enhanced inference speed. We further demonstrate the application of our method to Intel's Loihi neuromorphic hardware. The proposed theory of SNC may open up new opportunities for developing machine intelligence capable of computing uncertainty and for designing unconventional computing architectures.

Talking head generation aims to generate faces that maintain the identity information of the source image and imitate the motion of the driving image. Most pioneering methods rely primarily on 2D representations and thus will inevitably suffer from face distortion when large head rotations are encountered. Recent works instead employ explicit 3D structural representations or implicit neural rendering to improve performance under large pose changes. Nevertheless, the fidelity of identity and expression is not so desirable, especially for novel-view synthesis. In this paper, we propose HiDe-NeRF, which achieves high-fidelity and free-view talking-head synthesis. Drawing on the recently proposed Deformable Neural Radiance Fields, HiDe-NeRF represents the 3D dynamic scene into a canonical appearance field and an implicit deformation field, where the former comprises the canonical source face and the latter models the driving pose and expression. In particular, we improve fidelity from two aspects: (i) to enhance identity expressiveness, we design a generalized appearance module that leverages multi-scale volume features to preserve face shape and details; (ii) to improve expression preciseness, we propose a lightweight deformation module that explicitly decouples the pose and expression to enable precise expression modeling. Extensive experiments demonstrate that our proposed approach can generate better results than previous works. Project page: https://www.waytron.net/hidenerf/, Comment: Accepted by CVPR 2023

This paper addresses the problem of rolling shutter correction in complex nonlinear and dynamic scenes with extreme occlusion. Existing methods suffer from two main drawbacks. Firstly, they face challenges in estimating the accurate correction field due to the uniform velocity assumption, leading to significant image correction errors under complex motion. Secondly, the drastic occlusion in dynamic scenes prevents current solutions from achieving better image quality because of the inherent difficulties in aligning and aggregating multiple frames. To tackle these challenges, we model the curvilinear trajectory of pixels analytically and propose a geometry-based Quadratic Rolling Shutter (QRS) motion solver, which precisely estimates the high-order correction field of individual pixels. Besides, to reconstruct high-quality occlusion frames in dynamic scenes, we present a 3D video architecture that effectively Aligns and Aggregates multi-frame context, namely, RSA2-Net. We evaluate our method across a broad range of cameras and video sequences, demonstrating its significant superiority. Specifically, our method surpasses the state-of-the-art by +4.98, +0.77, and +4.33 of PSNR on Carla-RS, Fastec-RS, and BS-RSC datasets, respectively. Code is available at https://github.com/DelinQu/qrsc., Comment: accepted at ICCV 2023

Understanding 3D scenes from multi-view inputs has been proven to alleviate the view discrepancy issue in 3D visual grounding. However, existing methods normally neglect the view cues embedded in the text modality and fail to weigh the relative importance of different views. In this paper, we propose ViewRefer, a multi-view framework for 3D visual grounding exploring how to grasp the view knowledge from both text and 3D modalities. For the text branch, ViewRefer leverages the diverse linguistic knowledge of large-scale language models, e.g., GPT, to expand a single grounding text to multiple geometry-consistent descriptions. Meanwhile, in the 3D modality, a transformer fusion module with inter-view attention is introduced to boost the interaction of objects across views. On top of that, we further present a set of learnable multi-view prototypes, which memorize scene-agnostic knowledge for different views, and enhance the framework from two perspectives: a view-guided attention module for more robust text features, and a view-guided scoring strategy during the final prediction. With our designed paradigm, ViewRefer achieves superior performance on three benchmarks and surpasses the second-best by +2.8%, +1.5%, and +1.35% on Sr3D, Nr3D, and ScanRefer. Code is released at https://github.com/Ivan-Tang-3D/ViewRefer3D., Comment: Accepted by ICCV 2023. Code is released at https://github.com/Ivan-Tang-3D/ViewRefer3D

Non-line-of-sight (NLOS) tracking has drawn increasing attention in recent years, due to its ability to detect object motion out of sight. Most previous works on NLOS tracking rely on active illumination, e.g., laser, and suffer from high cost and elaborate experimental conditions. Besides, these techniques are still far from practical application due to oversimplified settings. In contrast, we propose a purely passive method to track a person walking in an invisible room by only observing a relay wall, which is more in line with real application scenarios, e.g., security. To excavate imperceptible changes in videos of the relay wall, we introduce difference frames as an essential carrier of temporal-local motion messages. In addition, we propose PAC-Net, which consists of alternating propagation and calibration, making it capable of leveraging both dynamic and static messages on a frame-level granularity. To evaluate the proposed method, we build and publish the first dynamic passive NLOS tracking dataset, NLOS-Track, which fills the vacuum of realistic NLOS datasets. NLOS-Track contains thousands of NLOS video clips and corresponding trajectories. Both real-shot and synthetic data are included. Our codes and dataset are available at https://againstentropy.github.io/NLOS-Track/., Comment: CVPR 2023 camera-ready version. Codes and dataset are available at https://againstentropy.github.io/NLOS-Track/

Depth-from-defocus (DFD), modeling the relationship between depth and defocus pattern in images, has demonstrated promising performance in depth estimation. Recently, several self-supervised works try to overcome the difficulties in acquiring accurate depth ground-truth. However, they depend on the all-in-focus (AIF) images, which cannot be captured in real-world scenarios. Such limitation discourages the applications of DFD methods. To tackle this issue, we propose a completely self-supervised framework that estimates depth purely from a sparse focal stack. We show that our framework circumvents the needs for the depth and AIF image ground-truth, and receives superior predictions, thus closing the gap between the theoretical success of DFD works and their applications in the real world. In particular, we propose (i) a more realistic setting for DFD tasks, where no depth or AIF image ground-truth is available; (ii) a novel self-supervision framework that provides reliable predictions of depth and AIF image under the challenging setting. The proposed framework uses a neural model to predict the depth and AIF image, and utilizes an optical model to validate and refine the prediction. We verify our framework on three benchmark datasets with rendered focal stacks and real focal stacks. Qualitative and quantitative evaluations show that our method provides a strong baseline for self-supervised DFD tasks., Comment: CVPR 2023 camera-ready version. The code is released at https://github.com/Ehzoahis/DEReD

The constitutive laws of hydrogen bonds (H-bonds) are central to understanding microphysical processes not precisely observed, especially in terms of structural properties. Previous experiences in water H-bonding revealed that as the intermolecular O...O distance shortens, the O-H stretching frequency redshifts; thus, an elongated O-H bond length can be empirically inferred, which is described as the constitutive law under the cooperative effect. Here, using the high-precision CCSD(T) method, we report a violation of the conventional constitutive law in water dimer. That is, when the variation in the O...O distance changes from stretching by 0.06 to contracting by -0.15 angstrom compared to the equilibrium position, the donor O-H bond length decreases from 0.9724 to 0.9717 angstrom, and the O-H stretching frequency redshifts from 3715 to 3708 cm-1. Our work highlights that the O-H bond length decreases simultaneously with its stretching frequency, which is clearly inconsistent with the previously recognized constitutive law., Comment: 10 pages, 2 figures

Meteorological satellite imagery is critical for meteorologists. The data have played an important role in monitoring and analyzing weather and climate changes. However, satellite imagery is a kind of observation data and exists a significant time delay when transmitting the data back to Earth. It is important to make accurate predictions for meteorological satellite images, especially the nowcasting prediction up to 2 hours ahead. In recent years, there has been growing interest in the research of nowcasting prediction applications of weather radar images based on deep learning. Compared to the weather radar images prediction problem, the main challenge for meteorological satellite images prediction is the large-scale observation areas and therefore the large sizes of the observation products. Here we present a deep multi-scales extrapolation fusion method, to address the challenge of the meteorological satellite images nowcasting prediction. First, we downsample the original satellite images dataset with large size to several images datasets with smaller resolutions, then we use a deep spatiotemporal sequences prediction method to generate the multi-scales prediction images with different resolutions separately. Second, we fuse the multi-scales prediction results to the targeting prediction images with the original size by a conditional generative adversarial network. The experiments based on the FY-4A meteorological satellite data show that the proposed method can generate realistic prediction images that effectively capture the evolutions of the weather systems in detail. We believe that the general idea of this work can be potentially applied to other spatiotemporal sequence prediction tasks with a large size.

This paper proposes a novel Unified Feature Optimization (UFO) paradigm for training and deploying deep models under real-world and large-scale scenarios, which requires a collection of multiple AI functions. UFO aims to benefit each single task with a large-scale pretraining on all tasks. Compared with the well known foundation model, UFO has two different points of emphasis, i.e., relatively smaller model size and NO adaptation cost: 1) UFO squeezes a wide range of tasks into a moderate-sized unified model in a multi-task learning manner and further trims the model size when transferred to down-stream tasks. 2) UFO does not emphasize transfer to novel tasks. Instead, it aims to make the trimmed model dedicated for one or more already-seen task. With these two characteristics, UFO provides great convenience for flexible deployment, while maintaining the benefits of large-scale pretraining. A key merit of UFO is that the trimming process not only reduces the model size and inference consumption, but also even improves the accuracy on certain tasks. Specifically, UFO considers the multi-task training and brings two-fold impact on the unified model: some closely related tasks have mutual benefits, while some tasks have conflicts against each other. UFO manages to reduce the conflicts and to preserve the mutual benefits through a novel Network Architecture Search (NAS) method. Experiments on a wide range of deep representation learning tasks (i.e., face recognition, person re-identification, vehicle re-identification and product retrieval) show that the model trimmed from UFO achieves higher accuracy than its single-task-trained counterpart and yet has smaller model size, validating the concept of UFO. Besides, UFO also supported the release of 17 billion parameters computer vision (CV) foundation model which is the largest CV model in the industry., Comment: Accepted in ECCV 2022

The booming of electric vehicles demands efficient battery disassembly for recycling to be environment-friendly. Currently, battery disassembly is still primarily done by humans, probably assisted by robots, due to the unstructured environment and high uncertainties. It is highly desirable to design autonomous solutions to improve work efficiency and lower human risks in high voltage and toxic environments. This paper proposes a novel neurosymbolic method, which augments the traditional Variational Autoencoder (VAE) model to learn symbolic operators based on raw sensory inputs and their relationships. The symbolic operators include a probabilistic state symbol grounding model and a state transition matrix for predicting states after each execution to enable autonomous task and motion planning. At last, the method's feasibility is verified through test results.

The booming of electric vehicles demands efficient battery disassembly for recycling to be environment-friendly. Due to the unstructured environment and high uncertainties, battery disassembly is still primarily done by humans, probably assisted by robots. It is highly desirable to design autonomous solutions to improve work efficiency and lower human risks in high voltage and toxic environments. This paper proposes a novel framework of the NeuroSymbolic task and motion planning method to disassemble batteries in an unstructured environment using robots automatically. It enables robots to independently locate and disassemble battery bolts, with or without obstacles. This study not only provides a solution for intelligently disassembling electric vehicle batteries but also verifies its feasibility through a set of test results with the robot accomplishing the disassembly tasks in a complex and dynamic environment., Comment: Accepted to IntelliSys 2022(Intelligent Systems Conference),15 pages with 6 figures

The cooperative effect plays a significant role in understanding the intermolecular donor-acceptor interactions of hydrogen bonds (H-bonds, D-H...A). Herein, using the benchmark method of high-precision ab initio, the well-known cooperative effect is reproduced in elementary H-bonded systems with different D and A atoms. That is, with the decreasing of intermolecular distance, the D-H bond length first increases and then decreases, while the H...A bond length decreases. On the contrary, when D and A are the same, as the intermolecular distance decreases, the D-H bond length decreases without increasing, which is referred to as the uncooperative effect. Further analyses conclude that compared to cooperative H-bonded systems, uncooperative systems at their respective equilibrium position have a larger core-valence bifurcation (CVB) index (>0.022) and lower binding energies (<0.25 eV), showing a clear linear inverse relationship related to H-bond strength. Therefore, the intermolecular non-H-bonding interactions are predicted to reflect the uncooperative characteristics, which is confirmed by high-precision ab initio calculations. These findings provide a direction for the comprehensive understanding of H-bonds., Comment: 13 pages, 4 figures