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Published work

18 published item(s)

preprint2026arXiv

DQ-LoRe: Dual Queries with Low Rank Approximation Re-ranking for In-Context Learning

Recent advances in natural language processing, primarily propelled by Large Language Models (LLMs), have showcased their remarkable capabilities grounded in in-context learning. A promising avenue for guiding LLMs in intricate reasoning tasks involves the utilization of intermediate reasoning steps within the Chain-of-Thought (CoT) paradigm. Nevertheless, the central challenge lies in the effective selection of exemplars for facilitating in-context learning. In this study, we introduce a framework that leverages Dual Queries and Low-rank approximation Re-ranking (DQ-LoRe) to automatically select exemplars for in-context learning. Dual Queries first query LLM to obtain LLM-generated knowledge such as CoT, then query the retriever to obtain the final exemplars via both question and the knowledge. Moreover, for the second query, LoRe employs dimensionality reduction techniques to refine exemplar selection, ensuring close alignment with the input question's knowledge. Through extensive experiments, we demonstrate that DQ-LoRe significantly outperforms prior state-of-the-art methods in the automatic selection of exemplars for GPT-4, enhancing performance from 92.5% to 94.2%. Our comprehensive analysis further reveals that DQ-LoRe consistently outperforms retrieval-based approaches in terms of both performance and adaptability, especially in scenarios characterized by distribution shifts. DQ-LoRe pushes the boundary of in-context learning and opens up new avenues for addressing complex reasoning challenges. Our code is released at https://github.com/menik1126/DQ-LoRe

preprint2026arXiv

Prune-OPD: Efficient and Reliable On-Policy Distillation for Long-Horizon Reasoning

On-policy distillation (OPD) leverages dense teacher rewards to enhance reasoning models. However, scaling OPD to long-horizon tasks exposes a critical flaw: as the student's generated prefix inevitably diverges from the teacher's thought process, the teacher's dense reward loses local exploitability. Continuing to generate and evaluate tokens on these ``drifted'' trajectories not only degrades reward quality but also incurs massive computational waste. To address this, we introduce \textbf{Prune-OPD}, a framework that dynamically aligns training budgets with supervision quality. By continuously monitoring the local compatibility between student and teacher predictions (e.g., via top-$k$ overlap), Prune-OPD detects prefix-drift events in real time. Upon detecting severe drift, it monotonically down-weights subsequent unreliable rewards and triggers dynamic rollout truncation. This allows the training process to halt futile generation and reallocate compute strictly to reliable teacher supervision. Across diverse teacher-student combinations, Prune-OPD consistently aligns computation with supervision reliability. When prefix drift makes dense teacher rewards unreliable, it reduces training time by 37.6\%--68.0\% while preserving, and often improving, performance on challenging benchmarks (AMC, AIME, HMMT). When student-teacher compatibility remains high, it automatically preserves long-context supervision by expanding the training window. These results suggest that Prune-OPD improves OPD not by blindly shortening rollouts, but by reallocating computation toward locally exploitable teacher rewards.

preprint2025arXiv

Bringing The Consistency Gap: Explicit Structured Memory for Interleaved Image-Text Generation

Existing Vision Language Models (VLMs) often struggle to preserve logic, entity identity, and artistic style during extended, interleaved image-text interactions. We identify this limitation as "Multimodal Context Drift", which stems from the inherent tendency of implicit neural representations to decay or become entangled over long sequences. To bridge this gap, we propose IUT-Plug, a model-agnostic Neuro-Symbolic Structured State Tracking mechanism. Unlike purely neural approaches that rely on transient attention maps, IUT-Plug introduces the Image Understanding Tree (IUT) as an explicit, persistent memory module. The framework operates by (1) parsing visual scenes into hierarchical symbolic structures (entities, attributes, and relationships); (2) performing incremental state updates to logically lock invariant properties while modifying changing elements; and (3) guiding generation through topological constraints. We evaluate our approach on a novel benchmark comprising 3,000 human-annotated samples. Experimental results demonstrate that IUT-Plug effectively mitigates context drift, achieving significantly higher consistency scores compared to unstructured text-prompting baselines. This confirms that explicit symbolic grounding is essential for maintaining robust long-horizon consistency in multimodal generation.

preprint2022arXiv

Cost-Effective Algorithms for Average-Case Interactive Graph Search

Interactive graph search (IGS) uses human intelligence to locate the target node in hierarchy, which can be applied for image classification, product categorization and searching a database. Specifically, IGS aims to categorize an object from a given category hierarchy via several rounds of interactive queries. In each round of query, the search algorithm picks a category and receives a boolean answer on whether the object is under the chosen category. The main efficiency goal asks for the minimum number of queries to identify the correct hierarchical category for the object. In this paper, we study the average-case interactive graph search (AIGS) problem that aims to minimize the expected number of queries when the objects follow a probability distribution. We propose a greedy search policy that splits the candidate categories as evenly as possible with respect to the probability weights, which offers an approximation guarantee of $O(\log n)$ for AIGS given the category hierarchy is a directed acyclic graph (DAG), where $n$ is the total number of categories. Meanwhile, if the input hierarchy is a tree, we show that a constant approximation factor of $(1+\sqrt{5})/2$ can be achieved. Furthermore, we present efficient implementations of the greedy policy, namely GreedyTree and GreedyDAG, that can quickly categorize the object in practice. Extensive experiments in real-world scenarios are carried out to demonstrate the superiority of our proposed methods.

preprint2022arXiv

Diversifying Agent's Behaviors in Interactive Decision Models

Modelling other agents' behaviors plays an important role in decision models for interactions among multiple agents. To optimise its own decisions, a subject agent needs to model what other agents act simultaneously in an uncertain environment. However, modelling insufficiency occurs when the agents are competitive and the subject agent can not get full knowledge about other agents. Even when the agents are collaborative, they may not share their true behaviors due to their privacy concerns. In this article, we investigate into diversifying behaviors of other agents in the subject agent's decision model prior to their interactions. Starting with prior knowledge about other agents' behaviors, we use a linear reduction technique to extract representative behavioral features from the known behaviors. We subsequently generate their new behaviors by expanding the features and propose two diversity measurements to select top-K behaviors. We demonstrate the performance of the new techniques in two well-studied problem domains. This research will contribute to intelligent systems dealing with unknown unknowns in an open artificial intelligence world.

preprint2022arXiv

Drug repurposing for COVID-19 using graph neural network and harmonizing multiple evidence

Amid the pandemic of 2019 novel coronavirus disease (COVID-19) infected by SARS-CoV-2, a vast amount of drug research for prevention and treatment has been quickly conducted, but these efforts have been unsuccessful thus far. Our objective is to prioritize repurposable drugs using a drug repurposing pipeline that systematically integrates multiple SARS-CoV-2 and drug interactions, deep graph neural networks, and in-vitro/population-based validations. We first collected all the available drugs (n= 3,635) involved in COVID-19 patient treatment through CTDbase. We built a SARS-CoV-2 knowledge graph based on the interactions among virus baits, host genes, pathways, drugs, and phenotypes. A deep graph neural network approach was used to derive the candidate representation based on the biological interactions. We prioritized the candidate drugs using clinical trial history, and then validated them with their genetic profiles, in vitro experimental efficacy, and electronic health records. We highlight the top 22 drugs including Azithromycin, Atorvastatin, Aspirin, Acetaminophen, and Albuterol. We further pinpointed drug combinations that may synergistically target COVID-19. In summary, we demonstrated that the integration of extensive interactions, deep neural networks, and rigorous validation can facilitate the rapid identification of candidate drugs for COVID-19 treatment. This is a post-peer-review, pre-copyedit version of an article published in Scientific Reports The final authenticated version is available online at: https://www.nature.com/articles/s41598-021-02353-5

preprint2022arXiv

PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation

The rational design of novel molecules with desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. Here, we propose PGMG, a pharmacophore-guided deep learning approach for bioactivate molecule generation. Through the guidance of pharmacophore, PGMG provides a flexible strategy to generate bioactive molecules with structural diversity in various scenarios using a trained variational autoencoder. We show that PGMG can generate molecules matching given pharmacophore models while maintaining a high level of validity, uniqueness, and novelty. In the case studies, we demonstrate the application of PGMG to generate bioactive molecules in ligand-based and structure-based drug de novo design, as well as in lead optimization scenarios. Overall, the flexibility and effectiveness of PGMG make it a useful tool for accelerating the drug discovery process.

preprint2022arXiv

The Potential of Detecting Radio-flaring Ultracool Dwarfs at L band in the FAST Drift-scan Survey

The Five-hundred-meter Aperture Spherical radio Telescope (FAST) completed its commissioning and began the Commensal Radio Astronomy FasT Survey (CRAFTS), a multi-year survey to cover 60% of the sky, in 2020. We present predictions for the number of radio-flaring ultracool dwarfs (UCDs) that are likely to be detected by CRAFTS. Based on the observed flaring UCDs from a number of unbiased, targeted radio surveys in the literature, we derive a detection rate of $\ge$3%. Assuming a flat radio spectrum $νL _ν\propto ν^{β+1} $ with $β$ = -1.0 for UCD flares, we construct a flare luminosity function $d N/d L \propto L^{-1.96 \pm 0.45}$ (here $L=νL_ν$). CRAFTS is found to be sensitive enough for flares from UCDs up to $\sim$180 pc. Considering the Galactic thin disk, we carry out a 3D Monte Carlo simulation of the UCD population, which is then fed to mock CRAFTS observations. We estimate that $\sim$170 flaring UCDs would be detected through transient searches in circular polarization. Though only marginally sensitive to the scale height of UCDs, the results are very sensitive to the assumed spectral index $β$. For $β$ from 0 to -2.5, the number of expected detections increases dramatically from $\sim$20 to $\sim$3460. We also contemplate the strategies for following up candidates of flaring UCDs, and discuss the implications of survey results for improving our knowledge of UCD behavior at $L$ band and dynamos.

preprint2021arXiv

Revisiting Modified Greedy Algorithm for Monotone Submodular Maximization with a Knapsack Constraint

Monotone submodular maximization with a knapsack constraint is NP-hard. Various approximation algorithms have been devised to address this optimization problem. In this paper, we revisit the widely known modified greedy algorithm. First, we show that this algorithm can achieve an approximation factor of $0.405$, which significantly improves the known factors of $0.357$ given by Wolsey and $(1-1/\mathrm{e})/2\approx 0.316$ given by Khuller et al. More importantly, our analysis closes a gap in Khuller et al.'s proof for the extensively mentioned approximation factor of $(1-1/\sqrt{\mathrm{e}})\approx 0.393$ in the literature to clarify a long-standing misconception on this issue. Second, we enhance the modified greedy algorithm to derive a data-dependent upper bound on the optimum. We empirically demonstrate the tightness of our upper bound with a real-world application. The bound enables us to obtain a data-dependent ratio typically much higher than $0.405$ between the solution value of the modified greedy algorithm and the optimum. It can also be used to significantly improve the efficiency of algorithms such as branch and bound.

preprint2020arXiv

An Analysis of Blockchain Consistency in Asynchronous Networks: Deriving a Neat Bound

Formal analyses of blockchain protocols have received much attention recently. Consistency results of Nakamoto's blockchain protocol are often expressed in a quantity $c$, which denotes the expected number of network delays before some block is mined. With $μ$ (resp., $ν$) denoting the fraction of computational power controlled by benign miners (resp., the adversary), where $μ+ ν= 1$, we prove for the first time that to ensure the consistency property of Nakamoto's blockchain protocol in an asynchronous network, it suffices to have $c$ to be just slightly greater than $\frac{2μ}{\ln (μ/ν)}$. Such a result is both neater and stronger than existing ones. In the proof, we formulate novel Markov chains which characterize the numbers of mined blocks in different rounds.

preprint2020arXiv

Campus3D: A Photogrammetry Point Cloud Benchmark for Hierarchical Understanding of Outdoor Scene

Learning on 3D scene-based point cloud has received extensive attention as its promising application in many fields, and well-annotated and multisource datasets can catalyze the development of those data-driven approaches. To facilitate the research of this area, we present a richly-annotated 3D point cloud dataset for multiple outdoor scene understanding tasks and also an effective learning framework for its hierarchical segmentation task. The dataset was generated via the photogrammetric processing on unmanned aerial vehicle (UAV) images of the National University of Singapore (NUS) campus, and has been point-wisely annotated with both hierarchical and instance-based labels. Based on it, we formulate a hierarchical learning problem for 3D point cloud segmentation and propose a measurement evaluating consistency across various hierarchies. To solve this problem, a two-stage method including multi-task (MT) learning and hierarchical ensemble (HE) with consistency consideration is proposed. Experimental results demonstrate the superiority of the proposed method and potential advantages of our hierarchical annotations. In addition, we benchmark results of semantic and instance segmentation, which is accessible online at https://3d.dataset.site with the dataset and all source codes.

preprint2020arXiv

Efficient Approximation Algorithms for Adaptive Influence Maximization

Given a social network $G$ and an integer $k$, the influence maximization (IM) problem asks for a seed set $S$ of $k$ nodes from $G$ to maximize the expected number of nodes influenced via a propagation model. The majority of the existing algorithms for the IM problem are developed only under the non-adaptive setting, i.e., where all $k$ seed nodes are selected in one batch without observing how they influence other users in real world. In this paper, we study the adaptive IM problem where the $k$ seed nodes are selected in batches of equal size $b$, such that the $i$-th batch is identified after the actual influence results of the former $i-1$ batches are observed. In this paper, we propose the first practical algorithm for the adaptive IM problem that could provide the worst-case approximation guarantee of $1-\mathrm{e}^{ρ_b(\varepsilon-1)}$, where $ρ_b=1-(1-1/b)^b$ and $\varepsilon \in (0, 1)$ is a user-specified parameter. In particular, we propose a general framework AdaptGreedy that could be instantiated by any existing non-adaptive IM algorithms with expected approximation guarantee. Our approach is based on a novel randomized policy that is applicable to the general adaptive stochastic maximization problem, which may be of independent interest. In addition, we propose a novel non-adaptive IM algorithm called EPIC which not only provides strong expected approximation guarantee, but also presents superior performance compared with the existing IM algorithms. Meanwhile, we clarify some existing misunderstandings in recent work and shed light on further study of the adaptive IM problem. We conduct experiments on real social networks to evaluate our proposed algorithms comprehensively, and the experimental results strongly corroborate the superiorities and effectiveness of our approach.

preprint2020arXiv

Electronic structure calculations of twisted multi-layer graphene superlattices

Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and studied, a systematic investigation of the properties of arbitrarily layered graphene assemblies is still lacking. We introduce theoretical concepts and methods for the processing of materials information, and as a case study, apply them to investigate the electronic structure of multi-layer graphene-based assemblies in a high-throughput fashion. We provide a critical discussion of patterns and trends in tight binding band structures and we identify specific layered assemblies using low-dispersion electronic bands as indicators of potentially interesting physics like strongly correlated behavior. A combination of data-driven models for visualization and prediction is used to intelligently explore the materials space. This work more generally aims to increase confidence in the combined use of physics-based and data-driven modeling for the systematic refinement of knowledge about 2D layered materials, with implications for the development of novel quantum devices.

preprint2020arXiv

Keyphrase Extraction with Span-based Feature Representations

Keyphrases are capable of providing semantic metadata characterizing documents and producing an overview of the content of a document. Since keyphrase extraction is able to facilitate the management, categorization, and retrieval of information, it has received much attention in recent years. There are three approaches to address keyphrase extraction: (i) traditional two-step ranking method, (ii) sequence labeling and (iii) generation using neural networks. Two-step ranking approach is based on feature engineering, which is labor intensive and domain dependent. Sequence labeling is not able to tackle overlapping phrases. Generation methods (i.e., Sequence-to-sequence neural network models) overcome those shortcomings, so they have been widely studied and gain state-of-the-art performance. However, generation methods can not utilize context information effectively. In this paper, we propose a novelty Span Keyphrase Extraction model that extracts span-based feature representation of keyphrase directly from all the content tokens. In this way, our model obtains representation for each keyphrase and further learns to capture the interaction between keyphrases in one document to get better ranking results. In addition, with the help of tokens, our model is able to extract overlapped keyphrases. Experimental results on the benchmark datasets show that our proposed model outperforms the existing methods by a large margin.

preprint2020arXiv

Single-atom catalysts boost nitrogen electroreduction reaction

Ammonia (NH3) is mainly produced through the traditional Haber-Bosch process under harsh conditions with huge energy consumption and massive carbon dioxide (CO2) emission. The nitrogen electroreduction reaction (NERR), as an energy-efficient and environment-friendly process of converting nitrogen (N2) to NH3 under ambient conditions, has been regarded as a promising alternative to the Haber-Bosch process and has received enormous interest in recent years. Although some exciting progress has been made, considerable scientific and technical challenges still exist in improving the NH3 yield rate and Faradic efficiency, understanding the mechanism of the reaction and promoting the wide commercialization of NERR. Single-atom catalysts (SACs) have emerged as promising catalysts because of its atomically dispersed activity sites and maximized atom efficiency, unsaturated coordination environment, and its unique electronic structure, which could significantly improve the rate of reaction and yield rate of NH3. In this review we briefly introduce the unique structural and electronic features of SACs, which contributes to comprehensively understand the reaction mechanism owing to their structural simplicity and diversity, and in turn expedite the rational design of fantastic catalysts at the atomic scale. Then, we summarize the most recent experimental and computational efforts on developing novel SACs with excellent NERR performance, including precious metal-, nonprecious metal- and nonmetal-based SACs. Finally, we present challenges and perspectives of SACs on NERR, as well as some potential means for advanced NERR catalyst.

preprint2020arXiv

Tensor Decomposition for Multi-agent Predictive State Representation

Predictive state representation~(PSR) uses a vector of action-observation sequence to represent the system dynamics and subsequently predicts the probability of future events. It is a concise knowledge representation that is well studied in a single-agent planning problem domain. To the best of our knowledge, there is no existing work on using PSR to solve multi-agent planning problems. Learning a multi-agent PSR model is quite difficult especially with the increasing number of agents, not to mention the complexity of a problem domain. In this paper, we resort to tensor techniques to tackle the challenging task of multi-agent PSR model development problems. By first focusing on a two-agent setting, we construct the system dynamics matrix as a high order tensor for a PSR model, learn the prediction parameters and deduce state vectors directly through two different tensor decomposition methods respectively, and derive the transition parameters via linear regression. Subsequently, we generalize the PSR learning approaches in a multi-agent setting. Experimental results show that our methods can effectively solve multi-agent PSR modelling problems in multiple problem domains.

preprint2019arXiv

Highly fluorescent copper nanoclusters for sensing and bioimaging

Metal nanoclusters (NCs), typically consisting of a few to tens of metal atoms, bridge the gap between organometallic compounds and crystalline metal nanoparticles. As their size approaches the Fermi wavelength of electrons, metal NCs exhibit discrete energy levels, which in turn results in the emergence of intriguing physical and chemical (or physicochemical) properties, especially strong fluorescence. In the past few decades, dramatic growth has been witnessed in the development of different types of noble metal NCs (mainly AuNCs and AgNCs). However, compared with noble metals, copper is a relatively earth-abundant and cost-effective metal. Theoretical and experimental studies have shown that copper NCs (CuNCs) possess unique catalytic and photoluminescent properties. In this context, CuNCs are emerging as a new class of nontoxic, economic, and effective phosphors and catalysts, drawing significant interest across the life and medical sciences. To highlight these achievements, this review begins by providing an overview of a multitude of factors that play central roles in the fluorescence of CuNCs. Additionally, a critical perspective of how the aggregation of CuNCs can efficiently improve the florescent stability, tunability, and intensity is also discussed. Following, we present representative applications of CuNCs in detection and bioimaging. Finally, we outline current challenges and our perspective on the development of CuNCs.

preprint2019arXiv

Numerical evaluation of the transition probability of the simple birth-and-death process

The simple (linear) birth-and-death process is a widely used stochastic model for describing the dynamics of a population. When the process is observed discretely over time, despite the large amount of literature on the subject, little is known about formal estimator properties. Here we will show that its application to observed data is further complicated by the fact that numerical evaluation of the well-known transition probability is an ill-conditioned problem. To overcome this difficulty we will rewrite the transition probability in terms of a Gaussian hypergeometric function and subsequently obtain a three-term recurrence relation for its accurate evaluation. We will also study the properties of the hypergeometric function as a solution to the three-term recurrence relation. We will then provide formulas for the gradient and Hessian of the log-likelihood function and conclude the article by applying our methods for numerically computing maximum likelihood estimates in both simulated and real dataset.