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Published work

14 published item(s)

preprint2026arXiv

Bgolearn: a Unified Bayesian Optimization Framework for Accelerating Materials Discovery

Efficient exploration of vast compositional and processing spaces is essential for accelerated materials discovery. Bayesian optimization (BO) provides a principled strategy for identifying optimal materials with minimal experiments, yet its adoption in materials science is hindered by implementation complexity and limited domain-specific tools. Here, we present Bgolearn, a comprehensive Python framework that makes BO accessible and practical for materials research through an intuitive interface, robust algorithms, and materials-oriented workflows. Bgolearn supports both single-objective and multi-objective Bayesian optimization with multiple acquisition functions (e.g., expected improvement, upper confidence bound, probability of improvement, and expected hypervolume improvement etc.), diverse surrogate models (including Gaussian processes, random forests, and gradient boosting etc.), and bootstrap-based uncertainty quantification. Benchmark studies show that Bgolearn reduces the number of required experiments by 40-60% compared with random search, grid search, and genetic algorithms, while maintaining comparable or superior solution quality. Its effectiveness is demonstrated not only through the studies presented in this paper, such as the identification of maximum-elastic-modulus triply periodic minimal surface structures, ultra-high-hardness high-entropy alloys, and high-strength, high-ductility medium-Mn steels, but also by numerous publications that have proven its impact in material discovery. With a modular architecture that integrates seamlessly into existing materials workflows and a graphical user interface (BgoFace) that removes programming barriers, Bgolearn establishes a practical and reliable platform for Bayesian optimization in materials science, and is openly available at https://github.com/Bin-Cao/Bgolearn.

preprint2026arXiv

XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction

Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled. While recent advances in representation-based crystal retrieval and generation suggest the possibility of inferring structures directly from PXRD, existing approaches largely assume single-phase inputs and break down in multiphase settings. Here, we present XDecomposer, a prior-free framework for joint decomposition and identification of multiphase XRD patterns without requiring candidate phase lists, structural templates, or prior knowledge of phase number. We formulate multiphase diffraction analysis as a set prediction problem, where the model infers an unordered set of phase-resolved components, their mixture proportions, and corresponding structural representations within a unified architecture. A phase-query-driven decomposition mechanism, together with diffraction-consistent physical reconstruction, enables accurate source separation while preserving crystallographic fidelity. Extensive experiments on both simulated and experimental datasets show that XDecomposer substantially improves reconstruction accuracy and phase identification across diverse chemical systems, while maintaining strong generalization to unseen mixtures. These results provide a practical route toward data-driven, source-resolved multiphase XRD analysis and reduce long-standing dependence on prior-guided iteratively phase matching. The code is openly available at https://github.com/Licht0812/XDecomposer

preprint2021arXiv

How Much Communication Resource is Needed to Run a Wireless Blockchain Network?

Blockchain is built on a peer-to-peer network that relies on frequent communications among the distributively located nodes. In particular, the consensus mechanisms (CMs), which play a pivotal role in blockchain, are communication resource-demanding and largely determines blockchain security bound and other key performance metrics such as transaction throughput, latency and scalability. Most blockchain systems are designed in a stable wired communication network running in advanced devices under the assumption of sufficient communication resource provision. However, it is envisioned that the majority of the blockchain node peers will be connected through the wireless network in the future. Constrained by the highly dynamic wireless channel and scarce frequency spectrum, communication can significantly affect blockchain's key performance metrics. Hence, in this paper, we present wireless blockchain networks (WBN) under various commonly used CMs and we answer the question of how much communication resource is needed to run such a network. We first present the role of communication in the four stages of the blockchain procedure. We then discuss the relationship between the communication resource provision and the WBNs performance, for three of the most used blockchain CMs namely, Proof-of-Work (PoW), practical Byzantine Fault Tolerant (PBFT) and Raft. Finally, we provide analytical and simulated results to show the impact of the communication resource provision on blockchain performance.

preprint2020arXiv

Blockchain-enabled Resource Management and Sharing for 6G Communications

The sixth generation (6G) network must provide performance superior to previous generations in order to meet the requirements of emerging services and applications, such as multi-gigabit transmission rate, even higher reliability, sub 1 millisecond latency and ubiquitous connection for Internet of Everything. However, with the scarcity of spectrum resources, efficient resource management and sharing is crucial to achieve all these ambitious requirements. One possible technology to enable all of this is blockchain, which has recently gained significance and will be of paramount importance to 6G networks and beyond due to its inherent properties. In particular, the integration of blockchain in 6G will enable the network to monitor and manage resource utilization and sharing efficiently. Hence, in this article, we discuss the potentials of blockchain for resource management and sharing in 6G using multiple application scenarios namely, Internet of things, device-to-device communications, network slicing, and inter-domain blockchain ecosystems.

preprint2020arXiv

Direct Acyclic Graph based Ledger for Internet of Things: Performance and Security Analysis

Direct Acyclic Graph (DAG)-based ledger and the corresponding consensus algorithm has been identified as a promising technology for Internet of Things (IoT). Compared with Proof-of-Work (PoW) and Proof-of-Stake (PoS) that have been widely used in blockchain, the consensus mechanism designed on DAG structure (simply called as DAG consensus) can overcome some shortcomings such as high resource consumption, high transaction fee, low transaction throughput and long confirmation delay. However, the theoretic analysis on the DAG consensus is an untapped venue to be explored. To this end, based on one of the most typical DAG consensuses, Tangle, we investigate the impact of network load on the performance and security of the DAG-based ledger. Considering unsteady network load, we first propose a Markov chain model to capture the behavior of DAG consensus process under dynamic load conditions. The key performance metrics, i.e., cumulative weight and confirmation delay are analysed based on the proposed model. Then, we leverage a stochastic model to analyse the probability of a successful double-spending attack in different network load regimes. The results can provide an insightful understanding of DAG consensus process, e.g., how the network load affects the confirmation delay and the probability of a successful attack. Meanwhile, we also demonstrate the trade-off between security level and confirmation delay, which can act as a guidance for practical deployment of DAG-based ledgers.

preprint2020arXiv

Endpoints for randomized controlled clinical trials for COVID-19 treatments

Introduction: Endpoint choice for randomized controlled trials of treatments for COVID-19 is complex. A new disease brings many uncertainties, but trials must start rapidly. COVID-19 is heterogeneous, ranging from mild disease that improves within days to critical disease that can last weeks and can end in death. While improvement in mortality would provide unquestionable evidence about clinical significance of a treatment, sample sizes for a study evaluating mortality are large and may be impractical. Furthermore, patient states in between "cure" and "death" represent meaningful distinctions. Clinical severity scores have been proposed as an alternative. However, the appropriate summary measure for severity scores has been the subject of debate, particularly in relating to the uncertainty about the time-course of COVID-19. Outcomes measured at fixed time-points may risk missing the time of clinical benefit. An endpoint such as time-to-improvement (or recovery), avoids the timing problem. However, some have argued that power losses will result from reducing the ordinal scale to a binary state of "recovered" vs "not recovered." Methods: We evaluate statistical power for possible trial endpoints for COVID-19 treatment trials using simulation models and data from two recent COVID-19 treatment trials. Results: Power for fixed-time point methods depends heavily on the time selected for evaluation. Time-to-improvement (or recovery) analyses do not specify a time-point. Time-to-event approaches have reasonable statistical power, even when compared to a fixed time-point method evaluated at the optimal time. Discussion: Time-to-event analyses methods have advantages in the COVID-19 setting, unless the optimal time for evaluating treatment effect is known in advance. Even when the optimal time is known, a time-to-event approach may increase power for interim analyses.

preprint2020arXiv

The First Round Result from the TianQin-1 Satellite

The TianQin-1 satellite (TQ-1), which is the first technology demonstration satellite for the TianQin project, was launched on 20 December 2019. The first round of experiment had been carried out from 21 December 2019 until 1 April 2020. The residual acceleration of the satellite is found to be about $1\times10^{-10}~{\rm m}/{\rm s}^{2}/{\rm Hz}^{1/2}$ at $0.1~{\rm Hz}\,$ and about $5\times10^{-11}~{\rm m}/{\rm s}^{2}/{\rm Hz}^{1/2}$ at $0.05~{\rm Hz}\,$, measured by an inertial sensor with a sensitivity of $5\times10^{-12}~{\rm m}/{\rm s}^{2}/{\rm Hz}^{1/2}$ at $0.1~{\rm Hz}\,$. The micro-Newton thrusters has demonstrated a thrust resolution of $0.1~μ{\rm N}$ and a thrust noise of $0.3~μ{\rm N}/{\rm Hz}^{1/2}$ at $0.1~{\rm Hz}$. The residual noise of the satellite with drag-free control is $3\times10^{-9}~{\rm m}/{\rm s}^{2}/{\rm Hz}^{1/2}$ at $0.1~{\rm Hz}\,$. The noise level of the optical readout system is about $30~{\rm pm}/{\rm Hz}^{1/2}$ at $0.1~{\rm Hz}\,$. The temperature stability at temperature monitoring position is controlled to be about $\pm3~{\rm mK}$ per orbit, and the mismatch between the center-of-mass of the satellite and that of the test mass is measured with a precision of better than $0.1~{\rm mm}$.

preprint2020arXiv

The TianQin project: current progress on science and technology

TianQin is a planned space-based gravitational wave (GW) observatory consisting of three earth orbiting satellites with an orbital radius of about $10^5~{\rm km}$. The satellites will form a equilateral triangle constellation the plane of which is nearly perpendicular to the ecliptic plane. TianQin aims to detect GWs between $10^{-4}~{\rm Hz}$ and $1~{\rm Hz}$ that can be generated by a wide variety of important astrophysical and cosmological sources, including the inspiral of Galactic ultra-compact binaries, the inspiral of stellar-mass black hole binaries, extreme mass ratio inspirals, the merger of massive black hole binaries, and possibly the energetic processes in the very early universe or exotic sources such as cosmic strings. In order to start science operations around 2035, a roadmap called the 0123 plan is being used to bring the key technologies of TianQin to maturity, supported by the construction of a series of research facilities on the ground. Two major projects of the 0123 plan are being carried out. In this process, the team has created a new generation $17~{\rm cm}$ single-body hollow corner-cube retro-reflector which has been launched with the QueQiao satellite on 21 May 2018; a new laser ranging station equipped with a $1.2~{\rm m}$ telescope has been constructed and the station has successfully ranged to all the five retro-reflectors on the Moon; and the TianQin-1 experimental satellite has been launched on 20 December 2019 and the first round result shows that the satellite has exceeded all of its mission requirements.

preprint2016arXiv

Observing spin Hall effect of pseudo-thermal light through weak measurement

It is well known that the spin Hall effect of light (SHEL) can be easily observed via weak measurement by the dark strip resulted from the splitting of different polarization components. We find that the SHEL of partially coherent beam (PCB) also has similar phenomenon. However, the existence of the dark strip in the SHEL of PCB can not be properly justified by considering the beam as a statistical assemble of coherent speckles. Also, the dark strip of PCB is not purely dark. By analyzing the autocorrelation of the central dark strip part of the SHEL of PCB, we show that SHEL of PCB is essentially the direct result of overlapping coherent speckles' SHEL. Then we further prove our conclusion by adjusting the converging level and the incident angle of the beam. Finally, we develop a qualitative theory by taking the intensity distribution of PCB into account, to fully clarify the SHEL of PCB. The feasibility of our theory to Goos-Hänchen (GH) scenario is also demonstrated.

preprint2016arXiv

Two coupled nonlinear cavities in a driven-dissipative environment

We investigate two coupled nonlinear cavities that are coherently driven in a dissipative environment. We perform semiclassical, numerical and analytical quantum studies of this dimer model when both cavities are symmetrically driven. In the semiclassical analysis, we find steady-state solutions with different photon occupations in two cavities. Such states can be considered analogs of the closed system double well symmetry breaking states. We analyze the occurrence and properties of these localized states in the system parameter space and examine how the symmetry breaking states, in form of a bistable pair, are associated to the single cavity bistable behavior. In a full quantum calculation of the master equation dynamics that includes quantum fluctuations, the symmetry breaking states and bistability disappear due to the quantum fluctuations. In quantum trajectory picture, we observe enhanced quantum jumps and switching which indicate the presence of the underlying semiclassical symmetry breaking states. Finally, we present a set of analytical solutions for the steady state correlation functions using the complex P-representation and discuss its regime of validity.

preprint2014arXiv

Noise-induced quantum coherence in photosynthetic complexes with multiple energy transfer pathways

We theoretically investigate exciton relaxation dynamics in molecular aggregates based on model photosynthetic complexes under various conditions of incoherent excitation. We show that noise-induced quantum coherence is generated between spatially-separated exciton states which belong to the same or different energy transfer pathways, coupled via real and virtual transfer processes. Such quantum coherence effects may be used to improve light-harvesting efficiency and to reveal quantum phenomena in biology.

preprint2013arXiv

Dual-tip-enhanced ultrafast CARS nanoscopy

Coherent anti-Stokes Raman scattering (CARS) and, in particular, femtosecond adaptive spectroscopic techniques (FAST CARS) have been successfully used for molecular spectroscopy and microscopic imaging. Recent progress in ultrafast nanooptics provides flexibility in generation and control of optical near fields, and holds promise to extend CARS techniques to the nanoscale. In this theoretical study, we demonstrate ultrafast subwavelentgh control of coherent Raman spectra of molecules in the vicinity of a plasmonic nanostructure excited by ultrashort laser pulses. The simulated nanostructure design provides localized excitation sources for CARS by focusing incident laser pulses into subwavelength hot spots via two self-similar nanolens antennas connected by a waveguide. Hot-spot-selective dual-tip-enhanced CARS (2TECARS) nanospectra of DNA nucleobases are obtained by simulating optimized pump, Stokes and probe near fields using tips, laser polarization- and pulse-shaping. This technique may be used to explore ultrafast energy and electron transfer dynamics in real space with nanometre resolution and to develop novel approaches to DNA sequencing.

preprint2013arXiv

Facile residue analysis of recent and prehistoric cook-stones using handheld Raman spectrometry

We performed food residue analysis of cook-stones from experimental and prehistoric earth ovens using a handheld Raman spectrometry. Progress in modern optical technology provides a facile means of rapid non-destructive identification of residue artifacts from archaeological sites. For this study spectral signatures were obtained on sotol (Dasylirion spp.) experimentally baked in an earth oven as well as sotol residue on an experimentally used processing tool. Inulin was the major residue component. The portable handheld Raman spectrometer also detected traces of inulin on boiling stones used to boil commercially obtained inulin. The Raman spectra of inulin and sotol may be useful as signatures of wild plant residues in archaeology. Spectroscopic analysis of millennia-old cook-stones from prehistoric archaeological sites in Fort Hood, TX revealed the presence of residues whose further identification requires improvement of current optical methods.

preprint2012arXiv

Multi-Domain Collaborative Filtering

Collaborative filtering is an effective recommendation approach in which the preference of a user on an item is predicted based on the preferences of other users with similar interests. A big challenge in using collaborative filtering methods is the data sparsity problem which often arises because each user typically only rates very few items and hence the rating matrix is extremely sparse. In this paper, we address this problem by considering multiple collaborative filtering tasks in different domains simultaneously and exploiting the relationships between domains. We refer to it as a multi-domain collaborative filtering (MCF) problem. To solve the MCF problem, we propose a probabilistic framework which uses probabilistic matrix factorization to model the rating problem in each domain and allows the knowledge to be adaptively transferred across different domains by automatically learning the correlation between domains. We also introduce the link function for different domains to correct their biases. Experiments conducted on several real-world applications demonstrate the effectiveness of our methods when compared with some representative methods.