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Published work

50 published item(s)

preprint2026arXiv

CriterAlign: Criterion-Centric Rationale Alignment for Code Preference Judging

Pairwise human preference prediction is central to evaluating code-generation systems, where quality often depends on task-specific trade-offs beyond functional correctness. While rubric-based LLM judges improve interpretability by decomposing evaluation into explicit criteria, most existing pipelines remain pointwise: they score each response independently and derive preferences by comparing aggregated scores. We show that this design is poorly matched to pairwise code preference prediction and can underperform a strong monolithic judge. We propose CriterAlign, a criterion-centric framework that adapts rubric-based judging to pairwise preference evaluation through direct criterion-level pairwise judgments, tie-driven criterion refinement, swap-consistency filtering, and final pairwise synthesis. We further introduce Human-Preference-Aligned Guidance (HPAG), synthesized offline from training examples by extracting recurring rationale gaps between human preferences and monolithic judge predictions, and injected into the criterion generator, criterion judge, and final judge. On BigCodeReward, CriterAlign improves a Qwen2.5-VL-32B monolithic judge from 60.4% to 66.3% accuracy, with ablations confirming the contributions of pairwise criterion design and HPAG.

preprint2026arXiv

Feasibility Study Regarding Self-sustainable Reconfigurable Intelligent Surfaces

Without requiring operational costs such as cabling and powering while maintaining reconfigurable phase-shift capability, self-sustainable reconfigurable intelligent surfaces (ssRISs) can be deployed in locations inaccessible to conventional relays or base stations, offering a novel approach to enhance wireless coverage. This study assesses the feasibility of ssRIS deployment by analyzing two harvest-and-reflect (HaR) schemes: element-splitting (ES) and time-splitting (TS). We examine how element requirements scale with key system parameters, transmit power, data rate demands, and outage constraints under both line-of-sight (LOS) and non-line-of-sight (NLOS) ssRIS-to-user equipment (UE) channels. Analytical and numerical results reveal distinct feasibility characteristics. The TS scheme demonstrates better channel hardening gain, maintaining stable element requirements across varying outage margins, making it advantageous for indoor deployments with favorable harvesting conditions and moderate data rates. However, TS exhibits an element requirement that exponentially scales to harvesting difficulty and data rate. Conversely, the ES scheme shows only linear growth with harvesting difficulty, providing better feasibility under challenging outdoor scenarios. These findings establish that TS excels in benign environments, prioritizing reliability, while ES is preferable for demanding conditions requiring operational robustness.

preprint2026arXiv

Quantum key distribution without authentication and information leakage

Quantum key distribution (QKD) is the most widely studied quantum cryptographic model that exploits quantum effects to achieve information-theoretically secure key establishment. Conventional QKD contains public classical post-processing steps that require authentication to prevent impersonation and maintain security. However, a major limitation of QKD is it cannot perform authentication by itself, and thus requires a separate authentication mechanism. In addition, these public classical steps also have information leakage which subjects QKD to additional attack strategies and reduces the final key rate. In this work, we propose a new QKD variant that removes the need for a separate authentication mechanism, eliminates information leakage, and achieves a substantially higher key rate. By having two more protocol keys than conventional QKD and no public classical steps, our design achieves (almost) perfect information-theoretic security with the protocol keys reusable.

preprint2026arXiv

SpatiaLoc: Leveraging Multi-Level Spatial Enhanced Descriptors for Cross-Modal Localization

Cross-modal localization using text and point clouds enables robots to localize themselves via natural language descriptions, with applications in autonomous navigation and interaction between humans and robots. In this task, objects often recur across text and point clouds, making spatial relationships the most discriminative cues for localization. Given this characteristic, we present SpatiaLoc, a framework utilizing a coarse-to-fine strategy that emphasizes spatial relationships at both the instance and global levels. In the coarse stage, we introduce a Bezier Enhanced Object Spatial Encoder (BEOSE) that models spatial relationships at the instance level using quadratic Bezier curves. Additionally, a Frequency Aware Encoder (FAE) generates spatial representations in the frequency domain at the global level. In the fine stage, an Uncertainty Aware Gaussian Fine Localizer (UGFL) regresses 2D positions by modeling predictions as Gaussian distributions with a loss function aware of uncertainty. Extensive experiments on KITTI360Pose demonstrate that SpatiaLoc significantly outperforms existing state-of-the-art (SOTA) methods.

preprint2026arXiv

Towards On-Policy Data Evolution for Visual-Native Multimodal Deep Search Agents

Multimodal deep search requires an agent to solve open-world problems by chaining search, tool use, and visual reasoning over evolving textual and visual context. Two bottlenecks limit current systems. First, existing tool-use harnesses treat images returned by search, browsing, or transformation as transient outputs, so intermediate visual evidence cannot be re-consumed by later tools. Second, training data is usually built by fixed curation recipes that cannot track the target agent's evolving capability. To address these challenges, we first introduce a visual-native agent harness centered on an image bank reference protocol, which registers every tool-returned image as an addressable reference and makes intermediate visual evidence reusable by later tools. On top of this harness, On-policy Data Evolution (ODE) runs a closed-loop data generator that refines itself across rounds from rollouts of the policy being trained. This per-round refinement makes each round's data target what the current policy still needs to learn. The same framework supports both diverse supervised fine-tuning data and policy-aware reinforcement learning data curation, covering the full training lifecycle of the target agent. Across 8 multimodal deep search benchmarks, ODE improves the Qwen3-VL-8B agent from 24.9% to 39.0% on average, surpassing Gemini-2.5 Pro in standard agent-workflow setting (37.9%). At 30B, ODE raises the average score from 30.6% to 41.5%. Further analyses validate the effectiveness of image-bank reuse, especially on complex tasks requiring iterative visual refinement, while rollout-feedback evolution yields more grounded SFT traces and better policy-matched RL tasks than static synthesis.

preprint2023arXiv

Quantum circuit matrix product state ansatz for large-scale simulations of molecules

As in the density matrix renormalization group (DMRG) method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising way to solve electronic structure problems. The expressibility of an MPS is determined by the size of the matrices or in other words the bond dimension, which unfortunately should be very large in many cases. In this study, we propose to calculate the ground state energies of molecular systems by variationally optimizing quantum circuit MPS (QCMPS) with a relatively small number of qubits. It is demonstrated that with carefully chosen circuit structure and orbital localization scheme, QCMPS can reach a similar accuracy as that achieved in DMRG with an exponentially large bond dimension. QCMPS simulation of a linear molecule with 50 orbitals can reach the chemical accuracy using only 6 qubits at a moderate circuit depth. These results suggest that QCMPS is a promising wave function ansatz in the variational quantum eigensolver algorithm for molecular systems.

preprint2023arXiv

Quantum Neural Network Inspired Hardware Adaptable Ansatz for Efficient Quantum Simulation of Chemical Systems

The variational quantum eigensolver is a promising way to solve the Schrödinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-designed wavefunction ansatz. Compared to physically motivated ansatzes, hardware heuristic ansatzes usually lead to a shallower circuit, but it may still be too deep for an NISQ device. Inspired by the quantum neural network, we propose a new hardware heuristic ansatz where the circuit depth can be significantly reduced by introducing ancilla qubits, which makes a practical simulation of a chemical reaction with more than 20 atoms feasible on a currently available quantum computer. More importantly, the expressibility of this new ansatz can be improved by increasing either the depth or the width of the circuit, which makes it adaptable to different hardware environments. These results open a new avenue to develop practical applications of quantum computation in the NISQ era.

preprint2022arXiv

AutoAlign: Pixel-Instance Feature Aggregation for Multi-Modal 3D Object Detection

Object detection through either RGB images or the LiDAR point clouds has been extensively explored in autonomous driving. However, it remains challenging to make these two data sources complementary and beneficial to each other. In this paper, we propose \textit{AutoAlign}, an automatic feature fusion strategy for 3D object detection. Instead of establishing deterministic correspondence with camera projection matrix, we model the mapping relationship between the image and point clouds with a learnable alignment map. This map enables our model to automate the alignment of non-homogenous features in a dynamic and data-driven manner. Specifically, a cross-attention feature alignment module is devised to adaptively aggregate \textit{pixel-level} image features for each voxel. To enhance the semantic consistency during feature alignment, we also design a self-supervised cross-modal feature interaction module, through which the model can learn feature aggregation with \textit{instance-level} feature guidance. Extensive experimental results show that our approach can lead to 2.3 mAP and 7.0 mAP improvements on the KITTI and nuScenes datasets, respectively. Notably, our best model reaches 70.9 NDS on the nuScenes testing leaderboard, achieving competitive performance among various state-of-the-arts.

preprint2022arXiv

AutoAlignV2: Deformable Feature Aggregation for Dynamic Multi-Modal 3D Object Detection

Point clouds and RGB images are two general perceptional sources in autonomous driving. The former can provide accurate localization of objects, and the latter is denser and richer in semantic information. Recently, AutoAlign presents a learnable paradigm in combining these two modalities for 3D object detection. However, it suffers from high computational cost introduced by the global-wise attention. To solve the problem, we propose Cross-Domain DeformCAFA module in this work. It attends to sparse learnable sampling points for cross-modal relational modeling, which enhances the tolerance to calibration error and greatly speeds up the feature aggregation across different modalities. To overcome the complex GT-AUG under multi-modal settings, we design a simple yet effective cross-modal augmentation strategy on convex combination of image patches given their depth information. Moreover, by carrying out a novel image-level dropout training scheme, our model is able to infer in a dynamic manner. To this end, we propose AutoAlignV2, a faster and stronger multi-modal 3D detection framework, built on top of AutoAlign. Extensive experiments on nuScenes benchmark demonstrate the effectiveness and efficiency of AutoAlignV2. Notably, our best model reaches 72.4 NDS on nuScenes test leaderboard, achieving new state-of-the-art results among all published multi-modal 3D object detectors. Code will be available at https://github.com/zehuichen123/AutoAlignV2.

preprint2022arXiv

BinsFormer: Revisiting Adaptive Bins for Monocular Depth Estimation

Monocular depth estimation is a fundamental task in computer vision and has drawn increasing attention. Recently, some methods reformulate it as a classification-regression task to boost the model performance, where continuous depth is estimated via a linear combination of predicted probability distributions and discrete bins. In this paper, we present a novel framework called BinsFormer, tailored for the classification-regression-based depth estimation. It mainly focuses on two crucial components in the specific task: 1) proper generation of adaptive bins and 2) sufficient interaction between probability distribution and bins predictions. To specify, we employ the Transformer decoder to generate bins, novelly viewing it as a direct set-to-set prediction problem. We further integrate a multi-scale decoder structure to achieve a comprehensive understanding of spatial geometry information and estimate depth maps in a coarse-to-fine manner. Moreover, an extra scene understanding query is proposed to improve the estimation accuracy, which turns out that models can implicitly learn useful information from an auxiliary environment classification task. Extensive experiments on the KITTI, NYU, and SUN RGB-D datasets demonstrate that BinsFormer surpasses state-of-the-art monocular depth estimation methods with prominent margins. Code and pretrained models will be made publicly available at \url{https://github.com/zhyever/Monocular-Depth-Estimation-Toolbox}.

preprint2022arXiv

Divide-and-conquer variational quantum algorithms for large-scale electronic structure simulations

Exploring the potential application of quantum computers in material design and drug discovery has attracted a lot of interest in the age of quantum computing. However, the quantum resource requirement for solving practical electronic structure problems are far beyond the capacity of near-term quantum devices. In this work, we integrate the divide-and-conquer (DC) approaches into the variational quantum eigensolver (VQE) for large-scale quantum computational chemistry simulations. Two popular divide-and-conquer schemes, including many-body expansion~(MBE) fragmentation theory and density matrix embedding theory~(DMET), are employed to divide complicated problems into many small parts that are easy to implement on near-term quantum computers. Pilot applications of these methods to systems consisting of tens of atoms are performed with adaptive VQE algorithms. This work should encourage further studies of using the philosophy of DC to solve electronic structure problems on quantum computers.

preprint2022arXiv

Effective Few-Shot Named Entity Linking by Meta-Learning

Entity linking aims to link ambiguous mentions to their corresponding entities in a knowledge base, which is significant and fundamental for various downstream applications, e.g., knowledge base completion, question answering, and information extraction. While great efforts have been devoted to this task, most of these studies follow the assumption that large-scale labeled data is available. However, when the labeled data is insufficient for specific domains due to labor-intensive annotation work, the performance of existing algorithms will suffer an intolerable decline. In this paper, we endeavor to solve the problem of few-shot entity linking, which only requires a minimal amount of in-domain labeled data and is more practical in real situations. Specifically, we firstly propose a novel weak supervision strategy to generate non-trivial synthetic entity-mention pairs based on mention rewriting. Since the quality of the synthetic data has a critical impact on effective model training, we further design a meta-learning mechanism to assign different weights to each synthetic entity-mention pair automatically. Through this way, we can profoundly exploit rich and precious semantic information to derive a well-trained entity linking model under the few-shot setting. The experiments on real-world datasets show that the proposed method can extensively improve the state-of-the-art few-shot entity linking model and achieve impressive performance when only a small amount of labeled data is available. Moreover, we also demonstrate the outstanding ability of the model's transferability.

preprint2022arXiv

Enabling Fast and Flexible Distributed Deep Learning with Programmable Switches

Deep learning has been used in a wide range of areas and made a huge breakthrough. With the ever-increasing model size and train-ing data volume, distributed deep learning emerges which utilizes a cluster to train a model in parallel. Unfortunately, the performance is often far from linear speedup due to the communication overhead between cluster nodes. To address this challenge, this paper designs and implements Libra, a network aggregator, that utilizes in-network computation to optimize the communication for distributed DL training in two aspects: 1) reduce active connections and 2) aggregate exchanged network packets. We implemented our Libra on Intel Tofino switches, customized a lightweight host stack and integrated it into an open-source training framework PS-lite. The experimental result shows that our Libra can achieve 1.5~4 times speedup.

preprint2022arXiv

Exploring accurate potential energy surfaces via integrating variational quantum eigensovler with machine learning

The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational cost. As an appealing application of quantum computing, we show in this work that variational quantum algorithms can be integrated with machine learning (ML) techniques as a promising scheme for exploring accurate PESs. Different from using a ML model to represent the potential energy, we encode the molecular geometry information into a deep neural network (DNN) for representing parameters of the variational quantum eigensolver (VQE), leaving the PES to the wave function ansatz. Once the DNN model is trained, the variational optimization procedure that hinders the application of the VQE to complex systems is avoided and thus the evaluation of PESs is significantly accelerated. Numerical results demonstrate that a simple DNN model is able to reproduce accurate PESs for small molecules.

preprint2022arXiv

Graph-DETR3D: Rethinking Overlapping Regions for Multi-View 3D Object Detection

3D object detection from multiple image views is a fundamental and challenging task for visual scene understanding. Due to its low cost and high efficiency, multi-view 3D object detection has demonstrated promising application prospects. However, accurately detecting objects through perspective views in the 3D space is extremely difficult due to the lack of depth information. Recently, DETR3D introduces a novel 3D-2D query paradigm in aggregating multi-view images for 3D object detection and achieves state-of-the-art performance. In this paper, with intensive pilot experiments, we quantify the objects located at different regions and find that the "truncated instances" (i.e., at the border regions of each image) are the main bottleneck hindering the performance of DETR3D. Although it merges multiple features from two adjacent views in the overlapping regions, DETR3D still suffers from insufficient feature aggregation, thus missing the chance to fully boost the detection performance. In an effort to tackle the problem, we propose Graph-DETR3D to automatically aggregate multi-view imagery information through graph structure learning (GSL). It constructs a dynamic 3D graph between each object query and 2D feature maps to enhance the object representations, especially at the border regions. Besides, Graph-DETR3D benefits from a novel depth-invariant multi-scale training strategy, which maintains the visual depth consistency by simultaneously scaling the image size and the object depth. Extensive experiments on the nuScenes dataset demonstrate the effectiveness and efficiency of our Graph-DETR3D. Notably, our best model achieves 49.5 NDS on the nuScenes test leaderboard, achieving new state-of-the-art in comparison with various published image-view 3D object detectors.

preprint2022arXiv

Image Fragile Watermarking Algorithm Based on Deneighborhood Mapping

To address the security risk caused by fixed offset mapping and the limited recoverability of random mapping used in image watermarking, we propose an image self-embedding fragile watermarking algorithm based on deneighborhood mapping. First, the image is divided into several 2*2 blocks, and authentication watermark and recovery watermark are generated based on the average value of the image blocks. Then, the denighborhood mapping is implemented as, for each image block, its mapping block is randomly selected outside it's neighborhood whose size is specified by a parameter. Finally, the authentication watermark and the recovery watermark are embedded in the image block itself and its corresponding mapping block. Theoretical analysis indicates that in the case of continuous region tampering, the proposed watermarking method can achieve better the recovery rate of the tampered image block than the method based on the random mapping. The experimental results verify the rationality and effectiveness of the theoretical analysis. Moreover, compared with the existing embedding algorithms based on random mapping, chaos mapping and Arnold mapping, in the case of continuous region tampering, the average recovery rate of the tampered region achieved by the proposed algorithm is higher.

preprint2022arXiv

Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer

Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry problems on a new Sunway supercomputer. The major innovations include: (1) a Matrix Product State (MPS) based VQE simulator to reduce the amount of memory needed and increase the simulation efficiency; (2) a combination of the Density Matrix Embedding Theory with the MPS-based VQE simulator to further extend the simulation range; (3) A three-level parallelization scheme to scale up to 20 million cores; (4) Usage of the Julia script language as the main programming language, which both makes the programming easier and enables cutting edge performance as native C or Fortran; (5) Study of real chemistry systems based on the VQE simulator, achieving nearly linearly strong and weak scaling. Our simulation demonstrates the power of VQE for large quantum chemistry systems, thus paves the way for large-scale VQE experiments on near-term quantum computers.

preprint2022arXiv

LiteDepth: Digging into Fast and Accurate Depth Estimation on Mobile Devices

Monocular depth estimation is an essential task in the computer vision community. While tremendous successful methods have obtained excellent results, most of them are computationally expensive and not applicable for real-time on-device inference. In this paper, we aim to address more practical applications of monocular depth estimation, where the solution should consider not only the precision but also the inference time on mobile devices. To this end, we first develop an end-to-end learning-based model with a tiny weight size (1.4MB) and a short inference time (27FPS on Raspberry Pi 4). Then, we propose a simple yet effective data augmentation strategy, called R2 crop, to boost the model performance. Moreover, we observe that the simple lightweight model trained with only one single loss term will suffer from performance bottleneck. To alleviate this issue, we adopt multiple loss terms to provide sufficient constraints during the training stage. Furthermore, with a simple dynamic re-weight strategy, we can avoid the time-consuming hyper-parameter choice of loss terms. Finally, we adopt the structure-aware distillation to further improve the model performance. Notably, our solution named LiteDepth ranks 2nd in the MAI&AIM2022 Monocular Depth Estimation Challenge}, with a si-RMSE of 0.311, an RMSE of 3.79, and the inference time is 37$ms$ tested on the Raspberry Pi 4. Notably, we provide the fastest solution to the challenge. Codes and models will be released at \url{https://github.com/zhyever/LiteDepth}.

preprint2022arXiv

Q$^2$Chemistry: A quantum computation platform for quantum chemistry

Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry. In Q$^2$Chemistry, wave function and Hamiltonian can be conveniently mapped into the qubit space, then quantum circuits can be generated according to a specific quantum algorithm already implemented in the package or newly developed by the users. The generated circuits can be dispatched to either a physical quantum computer, if available, or to the internal virtual quantum computer realized by simulating quantum circuit on classical supercomputers. As demonstrated by our benchmark simulations with up to 72 qubit, Q$^2$Chemistry achieves excellent performance in simulating medium scale quantum circuits. Application of Q$^2$Chemistry to simulate molecules and periodic systems are given with performance analysis.

preprint2022arXiv

Reducing circuit depth in adaptive variational quantum algorithms via effective Hamiltonian theories

Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the capacity of current quantum devices. To reduce the quantum circuit complexity, it has been suggested to incorporate a part of the electronic correlation into an effective Hamiltonian, which is often obtained from a similarity transformation of the electronic Hamiltonian. In this work, we introduce a new transformation in the form of a product of a linear combination of excitation operators to construct the effective Hamiltonian with finite terms. To demonstrate its accuracy, we also consider an equivalent adaptive variational algorithm with this transformation and show that it can obtain an accurate ground state wave function. The effective Hamiltonian defined with this new transformation is incorporated into the adaptive variational quantum algorithms to maintain constant-size quantum circuits. The new computational scheme is assessed by performing numerical simulations for small molecules. Chemical accuracy is achieved with a much shallower circuit depth.

preprint2022arXiv

SimIPU: Simple 2D Image and 3D Point Cloud Unsupervised Pre-Training for Spatial-Aware Visual Representations

Pre-training has become a standard paradigm in many computer vision tasks. However, most of the methods are generally designed on the RGB image domain. Due to the discrepancy between the two-dimensional image plane and the three-dimensional space, such pre-trained models fail to perceive spatial information and serve as sub-optimal solutions for 3D-related tasks. To bridge this gap, we aim to learn a spatial-aware visual representation that can describe the three-dimensional space and is more suitable and effective for these tasks. To leverage point clouds, which are much more superior in providing spatial information compared to images, we propose a simple yet effective 2D Image and 3D Point cloud Unsupervised pre-training strategy, called SimIPU. Specifically, we develop a multi-modal contrastive learning framework that consists of an intra-modal spatial perception module to learn a spatial-aware representation from point clouds and an inter-modal feature interaction module to transfer the capability of perceiving spatial information from the point cloud encoder to the image encoder, respectively. Positive pairs for contrastive losses are established by the matching algorithm and the projection matrix. The whole framework is trained in an unsupervised end-to-end fashion. To the best of our knowledge, this is the first study to explore contrastive learning pre-training strategies for outdoor multi-modal datasets, containing paired camera images and LIDAR point clouds. Codes and models are available at https://github.com/zhyever/SimIPU.

preprint2022arXiv

Understanding High-Temperature Chemical Reactions on Metal Surfaces

Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature effects can be reasonably described by a harmonic oscillator model. At a high temperature approaching the melting point of the substrate, general behaviors of surface reactions remain elusive. In this study, by taking hydrocarbon species adsorbed on Cu(111) as a model system and performing extensive molecular dynamics simulations powered by machine learning potentials, we identify several important high-temperature effects, including local chemical environment, surface atom mobility, and substrate thermal expansion. They affect different aspects of a high-temperature surface reaction in different ways. These results deepen our understanding of high-temperature reactions.

preprint2022arXiv

Unsupervised Domain Adaptation for Monocular 3D Object Detection via Self-Training

Monocular 3D object detection (Mono3D) has achieved unprecedented success with the advent of deep learning techniques and emerging large-scale autonomous driving datasets. However, drastic performance degradation remains an unwell-studied challenge for practical cross-domain deployment as the lack of labels on the target domain. In this paper, we first comprehensively investigate the significant underlying factor of the domain gap in Mono3D, where the critical observation is a depth-shift issue caused by the geometric misalignment of domains. Then, we propose STMono3D, a new self-teaching framework for unsupervised domain adaptation on Mono3D. To mitigate the depth-shift, we introduce the geometry-aligned multi-scale training strategy to disentangle the camera parameters and guarantee the geometry consistency of domains. Based on this, we develop a teacher-student paradigm to generate adaptive pseudo labels on the target domain. Benefiting from the end-to-end framework that provides richer information of the pseudo labels, we propose the quality-aware supervision strategy to take instance-level pseudo confidences into account and improve the effectiveness of the target-domain training process. Moreover, the positive focusing training strategy and dynamic threshold are proposed to handle tremendous FN and FP pseudo samples. STMono3D achieves remarkable performance on all evaluated datasets and even surpasses fully supervised results on the KITTI 3D object detection dataset. To the best of our knowledge, this is the first study to explore effective UDA methods for Mono3D.

preprint2021arXiv

A Cloud connected NO2 and Ozone Sensor System for Personalized Pediatric Asthma Research and Management

This paper presents a cloud-connected indoor air quality sensor system that can be deployed to patients' homes to study personal microenvironmental exposure for asthma research and management. The system consists of multiple compact sensor units that can measure residential NO2, ozone, humidity, and temperature at one minute resolution and a cloud based informatic system that acquires, stores, and visualizes the microenvironmental data in real time. The sensor hardware can measure NO2 as low as 10 ppb and ozone at 15 ppb. The cloud informatic system is implemented using open-source software on Amazon Web Service for easy deployment and scalability. This system was successfully deployed to pediatric asthma patients' homes in a pilot study. In this study, we discovered that some families can have short term NO2 exposure higher than EPA's one hour exposure limit (100 ppb), and NO2 micropollution episodes often arise from natural gas appliance usage such as gas stove burning during cooking. By combining the personalized air pollutant exposure measurements with the physiological responses from a patient diary and medical record, this system can enable novel asthma research and personalized asthma management.

preprint2020arXiv

Can High-Temperature Reactions Be Described by a Minimum Energy Path Model? Steric Hindrance Matters

High-temperature reactions widely exist in nature. However, they are difficult to be characterized either experimentally or computationally. The routinely used minimum energy path (MEP) model in computational modeling of chemical reactions is not justified to describe high-temperature reactions since high-energy structures are actively involved there. In this study, using CH4 decomposition on the Cu(111) surface as an example, we systematically compare MEP results with those obtained by explicitly sampling all relevant structures via ab initio molecular dynamics (AIMD) simulations at different temperatures. Interestingly, we find that, for reactions protected by a strong steric hindrance effect, the MEP is still effectively followed even at a temperature close to the Cu melting point. In contrast, without such a protection, the flexibility of surface Cu atoms can lead to a significant free energy barrier reduction at a high temperature. Accordingly, some conclusions about graphene growth mechanisms based on MEP calculations should be revisited. Physical insights provided by this study can deepen our understanding on high-temperature surface reactions.

preprint2020arXiv

Cross-layer Path Selection in Multi-path Transport Protocol for Mobile Devices

MPTCP is a new transport protocol that enables mobile devices to use multiple physical paths simultaneously through several network interfaces, such as WiFi and Cellular. However, wireless path capacities change frequently in the mobile environments, causing challenges for path selection. For example, WiFi associated paths often become poor as devices walk away, since WiFi has intermittent connectivity caused by the short signal coverage and stochastic interference. MPTCP's native decision based on hysteretic TCP-layer estimation will miss the real switching point of wireless quality, which may cumulate packets on the broken path and causes serious packets reinjection. Through analyzing a unique dataset in the wild, we quantitatively study the impact of MAC-layer factors on the aggregated performance of MPTCP. We then propose a decision tree approach for cross-layer path selection that decides which path to carry the incoming packets dynamically according to the prior learned schemes. A prototype of the path selection system named SmartPS, which proactively probes the wireless environments, is realized and deployed in Linux and Android. Evaluation results demonstrate that our SmartPS can efficiently utilize the faster path, with goodput improvements of up to 29%.

preprint2020arXiv

Estimation of genomic characteristics by analyzing k-mer frequency in de novo genome projects

Background: With the fast development of next generation sequencing technologies, increasing numbers of genomes are being de novo sequenced and assembled. However, most are in fragmental and incomplete draft status, and thus it is often difficult to know the accurate genome size and repeat content. Furthermore, many genomes are highly repetitive or heterozygous, posing problems to current assemblers utilizing short reads. Therefore, it is necessary to develop efficient assembly-independent methods for accurate estimation of these genomic characteristics. Results: Here we present a framework for modeling the distribution of k-mer frequency from sequencing data and estimating the genomic characteristics such as genome size, repeat structure and heterozygous rate. By introducing novel techniques of k-mer individuals, float precision estimation, and proper treatment of sequencing error and coverage bias, the estimation accuracy of our method is significantly improved over existing methods. We also studied how the various genomic and sequencing characteristics affect the estimation accuracy using simulated sequencing data, and discussed the limitations on applying our method to real sequencing data. Conclusion: Based on this research, we show that the k-mer frequency analysis can be used as a general and assembly-independent method for estimating genomic characteristics, which can improve our understanding of a species genome, help design the sequencing strategy of genome projects, and guide the development of assembly algorithms. The programs developed in this research are written using C/C++, and freely accessible at Github URL (https://github.com/fanagislab/GCE) or BGI ftp ( ftp://ftp.genomics.org.cn/pub/gce).

preprint2020arXiv

Predictions of 2019-nCoV Transmission Ending via Comprehensive Methods

Since the SARS outbreak in 2003, a lot of predictive epidemiological models have been proposed. At the end of 2019, a novel coronavirus, termed as 2019-nCoV, has broken out and is propagating in China and the world. Here we propose a multi-model ordinary differential equation set neural network (MMODEs-NN) and model-free methods to predict the interprovincial transmissions in mainland China, especially those from Hubei Province. Compared with the previously proposed epidemiological models, the proposed network can simulate the transportations with the ODEs activation method, while the model-free methods based on the sigmoid function, Gaussian function, and Poisson distribution are linear and fast to generate reasonable predictions. According to the numerical experiments and the realities, the special policies for controlling the disease are successful in some provinces, and the transmission of the epidemic, whose outbreak time is close to the beginning of China Spring Festival travel rush, is more likely to decelerate before February 18 and to end before April 2020. The proposed mathematical and artificial intelligence methods can give consistent and reasonable predictions of the 2019-nCoV ending. We anticipate our work to be a starting point for comprehensive prediction researches of the 2019-nCoV.

preprint2020arXiv

Simulating periodic systems on quantum computer

The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE algorithm for simulating extended systems. However, the numerical study of an one-dimensional (1D) infinite hydrogen chain using existing VQE algorithms shows a remarkable deviation of the ground state energy with respect to the exact full configuration interaction (FCI) result. Here, we present two schemes to improve the accuracy of quantum simulations for extended systems. The first one is a modified VQE algorithm, which introduces an unitary transformation of Hartree-Fock orbitals to avoid the complex Hamiltonian. The second one is a Post-VQE approach combining VQE with the quantum subspace expansion approach (VQE/QSE). Numerical benchmark calculations demonstrate that both of two schemes provide an accurate enough description of the potential energy curve of the 1D hydrogen chain. In addition, excited states computed with the VQE/QSE approach also agree very well with FCI results.

preprint2019arXiv

A Discreet Wearable IoT Sensor for Continuous Transdermal Alcohol Monitoring -- Challenges and Opportunities

Non-invasive continuous alcohol monitoring has potential applications in both population research and in clinical management of acute alcohol intoxication or chronic alcoholism. Current wearable monitors based on transdermal alcohol content (TAC) sensing are relatively bulky and have limited quantification accuracy. Here we describe the development of a discreet wearable transdermal alcohol (TAC) sensor in the form of a wristband or armband. This novel sensor can detect vapor-phase alcohol in perspiration from 0.09 ppm (equivalent to 0.09 mg/dL sweat alcohol concentration at 25 °C under Henry's Law equilibrium) to over 500 ppm at one-minute time resolution. The TAC sensor is powered by a 110 mAh lithium battery that lasts for over 7 days. In addition, the sensor can function as a medical "internet-of-things" (IoT) device by connecting to an Android smartphone gateway via Bluetooth Low Energy (BLE) and upload data to a cloud informatics system. Such wearable IoT sensors may enable large-scale alcohol-related research and personalized management. We also present evidence suggesting a hypothesis that perspiration rate is the dominant factor leading to TAC measurement variabilities, which may inform more reproducible and accurate TAC sensor designs in the future.

preprint2018arXiv

A Wearable IoT Aldehyde Sensor for Pediatric Asthma Research and Management

Mechanistic studies of pediatric asthma require objective measures of environmental exposure metrics correlated with physiological responses. Here we report a cloud-based wearable IoT sensor system which can measure an asthma patient's exposure to aldehydes, a known class of airway irritants, in real-life settings. The wrist-watch form sensor measures formaldehyde levels in air using fuel cell technology, and continuously operate over 7 days without recharging. Sensor data can be retrieved via Bluetooth Low Energy (BLE) communication. A smartphone app was developed as a gateway to transmit data to an informatics system deployed on Amazon Web Services (AWS) for data storage, management and analytics. Potential applications of this IoT sensor system include epidemiological studies of asthma development and exacerbation, personalized asthma management and environmental monitoring.

preprint2016arXiv

Distinct Reconstruction Patterns and Spin-Resolved Electronic States along the Zigzag Edges of Transition Metal Dichalcogenides

Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of different boundaries. Using first-principles approaches, here we investigate the structural, electronic, and magnetic properties along two inequivalent zigzag M and X edges of MX$_{2}$ (M=Mo, W; X=S, Se). Along the M edges, we reveal a previously unrecognized but energetically strongly preferred (2x1) reconstruction pattern, which is universally operative for all the MX$_{2}$, characterized by a self-passivation mechanism through place exchanges of the outmost X and M edge atoms. In contrast, the X edges undergo a more moderate (2x1) or (3x1) reconstruction for MoX$_{2}$ or WX$_{2}$, respectively. We further use the prototypical zigzag MoX$_{2}$ nanoribbons to demonstrate that the M and X edges possess distinctly different electronic and magnetic properties, which are discussed for spintronic and catalytic applications.

preprint2016arXiv

Water on Silicene: Hydrogen Bond Autocatalysis Induced Physisorption-Chemisorption-Dissociation Transition

A single water molecule has nothing special. However, macroscopic water displays many anomalous properties at the interface, such as a high surface tension, hydrophobicity and hydrophillicity. Although the underlying mechanism is still elusive, hydrogen bond is expected to have played an important role. An interesting question is if the few-water molecule clusters will be qualitatively different from a single molecule. Using adsorption behavior as an example, by carefully choosing two-dimensional silicene as the substrate material, we demonstrate that water monomer, dimer and trimer show contrasting properties. The additional water molecules in dimer and trimer induce a transition from physisorption to chemisorption then to dissociation on silicene. Such a hydrogen bond autocatalytic effect is expected to have a broad application potential in silicene-based water molecule sensor and metal-free catalyst for water dissociation.

preprint2014arXiv

A Smartphone Controlled Handheld Microfluidic Liquid Handling System

Microfluidics and lab-on-a-chip technologies have made it possible to manipulate small volume liquids with unprecedented resolution, automation and integration. However, most current microfluidic systems still rely on bulky off-chip infrastructures such as compressed pressure sources, syringe pumps and computers to achieve complex liquid manipulation functions. Here, we present a handheld automated microfluidic liquid handling system controlled by a smartphone, which is enabled by combining elastomeric on-chip valves and a compact pneumatic system. As a demonstration, we show that the system can automatically perform all the liquid handling steps of a bead-based sandwich immunoassay on a multi-layer PDMS chip without any human intervention. The footprint of the system is 6 by 10.5 by 16.5cm, and the total weight is 829g including battery. Powered by a 12.8V 1500mAh Li battery, the system consumed 2.2W on average during the immunoassay and lasted for 8.7 hrs. This handheld microfluidic liquid handling platform is generally applicable to many biochemical and cell-based assays requiring complex liquid manipulation and sample preparation steps such as FISH, PCR, flow cytometry and nucleic acid sequencing. In particular, the integration of this technology with read-out biosensors may help enable the realization of the long-sought Tricorder-like handheld in-vitro diagnostic (IVD) systems.

preprint2014arXiv

Bilayer Graphene Growth via a Penetration Mechanism

From both fundamental and technical points of view, a precise control of the layer number of graphene samples is very important. To reach this goal, atomic scale mechanisms of multilayer graphene growth on metal surfaces should be understood. Although it is a geometrically favorable pathway to transport carbon species to interface and then form a new graphene layer there, penetration of a graphene overlayer is not a chemically straightforward process. In this study, the possibility of different active species to penetrate a graphene overlayer on Cu(111) surface is investigated based on first principles calculations. It is found that carbon atom penetration can be realized via an atom exchange process, which leads to a new graphene growth mechanism. Based on this result, a bilayer graphene growth protocol is proposed to obtain high quality samples. Such a penetration possibility also provides a great flexibility for designed growth of graphene nanostructures.

preprint2013arXiv

Assemblathon 2: evaluating de novo methods of genome assembly in three vertebrate species

Background - The process of generating raw genome sequence data continues to become cheaper, faster, and more accurate. However, assembly of such data into high-quality, finished genome sequences remains challenging. Many genome assembly tools are available, but they differ greatly in terms of their performance (speed, scalability, hardware requirements, acceptance of newer read technologies) and in their final output (composition of assembled sequence). More importantly, it remains largely unclear how to best assess the quality of assembled genome sequences. The Assemblathon competitions are intended to assess current state-of-the-art methods in genome assembly. Results - In Assemblathon 2, we provided a variety of sequence data to be assembled for three vertebrate species (a bird, a fish, and snake). This resulted in a total of 43 submitted assemblies from 21 participating teams. We evaluated these assemblies using a combination of optical map data, Fosmid sequences, and several statistical methods. From over 100 different metrics, we chose ten key measures by which to assess the overall quality of the assemblies. Conclusions - Many current genome assemblers produced useful assemblies, containing a significant representation of their genes, regulatory sequences, and overall genome structure. However, the high degree of variability between the entries suggests that there is still much room for improvement in the field of genome assembly and that approaches which work well in assembling the genome of one species may not necessarily work well for another.

preprint2013arXiv

Orientation Sensitive Nonlinear Growth of Graphene: A Geometry-determined Epitaxial Growth Mechanism

Although the corresponding carbon-metal interactions can be very different, a similar nonlinear growth behavior of graphene has been observed for different metal substrates. To understand this interesting experimental observation, a multiscale $\lq\lq$standing-on-the-front" kinetic Monte Carlo study is performed. An extraordinary robust geometry effect is identified, which solely determines the growth kinetics and makes the details of carbon-metal interaction not relevant at all. Based on such a geometry-determined mechanism, epitaxial growth behavior of graphene can be easily predicted in many cases. As an example, an orientation-sensitive growth kinetics of graphene on Ir(111) surface has been studied. Our results demonstrate that lattice mismatch pattern at the atomic level plays an important role for macroscopic epitaxial growth.

preprint2012arXiv

A First-principles Prediction of Two-Dimensional Superconductivity in Pristine B2C Single layer

Based on first-principles lattice dynamics and electron-phonon coupling calculations, B2C sheet is predicted to be a two-dimensional (2D) phonon-mediated superconductor with a relatively high transition temperature (Tc). The electron-phonon coupling parameter calculated is 0.92, and it is mainly contributed by low frequency out-of-plane phonon modes and electronic states with a π character. When the Coulomb pseudopotential is set to 0.10, the estimated temperature Tc is 19.2 K. To be best of our knowledge, B2C is the first pristine 2D superconductor with a Tc higher than the boiling point of liquid helium.

preprint2012arXiv

Bipolar Magnetic Semiconductors: A New Class of Spintronics Materials

Electrical control of spin polarization is very desirable in spintronics, since electric field can be easily applied locally in contrast with magnetic field. Here, we propose a new concept of bipolar magnetic semiconductor (BMS) in which completely spin-polarized currents with reversible spin polarization can be created and controlled simply by applying a gate voltage. This is a result of the unique electronic structure of BMS, where the valence and conduction bands possess opposite spin polarization when approaching the Fermi level. Our band structure and spin-polarized electronic transport calculations on semi-hydrogenated single-walled carbon nanotubes confirm the existence of BMS materials and demonstrate the electrical control of spin-polarization in them.

preprint2012arXiv

Hydrogenated Bilayer Wurtzite SiC Nanofilms: A Two-Dimensional Bipolar Magnetic Semiconductor Material

Recently, a new kind of spintronics materials, bipolar magnetic semiconductor (BMS), has been proposed. The spin polarization of BMS can be conveniently controlled by a gate voltage, which makes it very attractive in device engineering. Now, the main challenge is finding more BMS materials. In this article, we propose that hydrogenated wurtzite SiC nanofilm is a two-dimensional BMS material. Its BMS character is very robust under the effect of strain, substrate, or even a strong electric field. The proposed two-dimensional BMS material paves the way to use this promising new material in an integrated circuit.

preprint2012arXiv

Ordered Semiconducting Nitrogen-Graphene Alloys

The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants is highly repulsive because of the strong electrostatic repulsion between nitrogen atoms, which prevents the full phase separation in nitrogen doped graphene. Interestingly, there are two relatively stable nitrogen-nitrogen pairs due to the anisotropy charge redistribution induced by nitrogen doping. We reveal two stable semiconducting ordered N doped graphene structures C3N and C12N through the cluster expansion technique and particle swarm optimization method. In particular, C12N has a direct band gap of 0.98 eV. The heterojunctions between C12N and graphene nanoribbons might be promising organic solar cells.

preprint2011arXiv

Atomistic Mechanisms of Nonlinear Graphene Growth on Ir Surface

As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we perform a mechanistic study about graphene growth on Ir(111) surface by combining first principles calculations and kinetic Monte Carlo (kMC) simulations. Small carbon clusters on the Ir surface are checked first. On terraces, arching chain configurations are favorable in energy and they are also of relatively high mobilities. At steps, some magic two-dimensional compact structures are identified, which show clear relevance to the nucleation process. Attachment of carbon species to a graphene edge is then studied. Due to the effect of substrate, at some edge sites, atomic carbon attachment becomes thermodynamically unfavorable. Graphene growth at these difficult sites has to proceed via cluster attachment, which is the growth rate determining step. Based on such an inhomogeneous growth picture, kMC simulations are made possible by successfully separating different timescales, and they well reproduce the experimentally observed nonlinear kinetics. Different growth rates and nonlinear behaviors are predicted for different graphene orientations, which is consistent with available experimental results. Importantly, as a phenomenon originated from lattice mismatch, inhomogeneity revealed in this case is expected to be quite universal and it should also make important roles in many other hetero-epitaxial systems.

preprint2011arXiv

Chemical Vapor Deposition Growth of Graphene using Other Hydrocarbon Sources

Graphene has attracted a lot of research interests due to its exotic properties and a wide spectrum of potential applications. Chemical vapor deposition (CVD) from gaseous hydrocarbon sources has shown great promises for large-scale graphene growth. However, high growth temperature, typically 1000°C, is required for such growth. Here we demonstrate a revised CVD route to grow graphene on Cu foils at low temperature, adopting solid and liquid hydrocarbon feedstocks. For solid PMMA and polystyrene precursors, centimeter-scale monolayer graphene films are synthesized at a growth temperature down to 400°C. When benzene is used as the hydrocarbon source, monolayer graphene flakes with excellent quality are achieved at a growth temperature as low as 300°C. The successful low-temperature growth can be qualitatively understood from the first principles calculations. Our work might pave a way to undemanding route for economical and convenient graphene growth.

preprint2011arXiv

Diamondization of Graphene and Graphene-BN Bilayers: Chemical Functionalization and Electronic Structure Engineering

In this article, based on first-principles calculations, we systematically study functionalization induced diamonization of graphene bilayer and graphene-BN hybrid bilayer. With single-side functionalization, the diamondized structures are magnetic semiconductor. Interestingly, if both sides of the bilayer are functionalized, diamondization becomes spontaneous without a barrier. On the other hand, when the bottom layer of the bilayer graphene is replaced by a single hexagonal BN layer, the diamondized structure becomes nonmagnetic metal. The tunable electronic and magnetic properties pave new avenues to construct graphene-based electronics and spintronics devices.

preprint2011arXiv

First-Principles Thermodynamics of Graphene Growth on Cu Surface

Chemical vapor deposition (CVD) is an important method to synthesis grapheme on a substract. Recently, Cu becomes the most popular CVD substrate for graphene growth. Here, we combine electronic structure calculation, molecular dynamics simulation, and thermodynamics analysis to study the graphene growth process on Cu surface. As a fundamentally important but previously overlooked fact, we find that carbon atoms are thermodynamically unfavorable on Cu surface under typical experimental conditions. The active species for graphene growth should thus mainly be CHx instead of atomic carbon. Based on this new picture, the nucleation behavior can be understood, which explains many experimental observations and also provides us a guide to improve graphene sample quality.

preprint2011arXiv

Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping

Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by all types of nitrogen doping in both carbon nanotubes and graphene. Graphite-like nitrogen and Stone-Wales defect nitrogen decrease the energy barrier more efficiently than pyridine-like nitrogen, and a dissociation barrier lower than 0.2 eV can be obtained. Higher nitrogen concentration reduces the energy barrier much more efficiently for graphite-like nitrogen. These observations are closely related to partial occupation of π* orbitals and change of work functions. Our results thus provide useful insights into the oxygen reduction reactions.

preprint2011arXiv

Structure of graphene oxide: thermodynamics versus kinetics

Graphene oxide (GO) is an important intermediate to prepare graphene and it is also a versatile material with various applications. However, despite its importance, the detailed structure of GO is still unclear. For example, previous theoretical studies based on energetics have suggested that hydroxyl chain is an important structural motif of GO, which, however, is found to be contrary to nuclear magnetic resonance (NMR) experiment. In this study, we check both thermodynamic and kinetic aspects missed previously. First principles thermodynamics gives a free energy based stability ordering similar to that based on energetics, and hydroxyl chain is thus thermodynamically still favorable. At the same time, by checking the calculated vibrational frequencies, we note that hydroxyl chain structure is also inconsistent with infrared experiment. Therefore, kinetics during GO synthesis is expected to make an important role in GO structure. Transition state calculations predict large energy barriers between local minima, which suggests that experimentally obtained GO has a kinetically constrained structure.

preprint2010arXiv

First Principles NMR Signatures of Graphene Oxide

Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO structural configuration has remained elusive. Based on first principles $^{13}$C chemical shift calculations using the gauge including projector augmented waves (GIPAW) method, we provide a spectrum-structure connection. Chemical shift of carbon is found to be very sensitive to atomic environment, even with an identical oxidation group. Factors determining the chemical shifts for epoxy and hydroxy groups have been discussed. GO structures previously reported in the literature have been checked from the NMR point of view. The energetically favorable hydroxy chain structure is not expected to be widely existed in real GO samples according to our NMR simulations. The epoxy pair we proposed previously is also supported by chemical shift calculations.

preprint2010arXiv

Nearly Free Electron States in Graphane Nanoribbon Superlattice

Nearly free electron (NFE) state has been widely studied in low dimensional systems. Based on first-principles calculations, we identify two types of NFE states in graphane nanoribbon superlattice, similar to those of graphene nanoribbons and boron nitride nanoribbons. Effect of electron doping on the NFE states in graphane nanoribbon superlattice has been studied, and it is possible to open a vacuum transport channel via electron doping.

preprint2010arXiv

Nearly Free Electron States in Graphene Nanoribbon Superlattices

Nearly free electron (NFE) state is an important kind of unoccupied state in low dimensional systems. Although it is intensively studied, a clear picture on its physical origin and its response behavior to external perturbations is still not available. Our systematic first-principles study based on graphene nanoribbon superlattices suggests that there are actually two kinds of NFE states, which can be understood by a simple Kronig-Penney potential model. An atom-scattering-free NFE transport channel can be obtained via electron doping, which may be used as a conceptually new field effect transistor.