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Molecular docking is a critical process for drug discovery and challenging due to the complexity and size of biomolecular systems, where the optimal binding configuration of a drug to a target protein is determined. Hybrid classical-quantum computing techniques offer a novel approach to address these challenges. The Quantum Approximate Optimization Algorithm (QAOA) and its variations are hybrid classical-quantum techniques, and a promising tool for combinatorial optimization challenges. This paper presents a Digitized Counterdiabatic QAOA (DC-QAOA) approach to molecular docking. Simulated quantum runs were conducted on a GPU cluster. We examined 14 and 17 nodes instances - to the best of our knowledge the biggest published instance is 12-node at Ding et al. and we present the results. Based on computational results, we conclude that binding interactions represent the anticipated exact solution. Additionally, as the size of the examined instance increases, the computational times exhibit a significant escalation., Comment: 15 pages

Missing modalities pose a major issue in Alzheimer's Disease (AD) diagnosis, as many subjects lack full imaging data due to cost and clinical constraints. While multi-modal learning leverages complementary information, most existing methods train only on complete data, ignoring the large proportion of incomplete samples in real-world datasets like ADNI. This reduces the effective training set and limits the full use of valuable medical data. While some methods incorporate incomplete samples, they fail to effectively address inter-modal feature alignment and knowledge transfer challenges under high missing rates. To address this, we propose a Prototype-Guided Adaptive Distillation (PGAD) framework that directly incorporates incomplete multi-modal data into training. PGAD enhances missing modality representations through prototype matching and balances learning with a dynamic sampling strategy. We validate PGAD on the ADNI dataset with varying missing rates (20%, 50%, and 70%) and demonstrate that it significantly outperforms state-of-the-art approaches. Ablation studies confirm the effectiveness of prototype matching and adaptive sampling, highlighting the potential of our framework for robust and scalable AD diagnosis in real-world clinical settings.

Although Aligned Large Language Models (LLMs) are trained to refuse harmful requests, they remain vulnerable to jailbreak attacks. Unfortunately, existing methods often focus on surface-level patterns, overlooking the deeper attack essences. As a result, defenses fail when attack prompts change, even though the underlying "attack essence" remains the same. To address this issue, we introduce EDDF, an \textbf{E}ssence-\textbf{D}riven \textbf{D}efense \textbf{F}ramework Against Jailbreak Attacks in LLMs. EDDF is a plug-and-play input-filtering method and operates in two stages: 1) offline essence database construction, and 2) online adversarial query detection. The key idea behind EDDF is to extract the "attack essence" from a diverse set of known attack instances and store it in an offline vector database. Experimental results demonstrate that EDDF significantly outperforms existing methods by reducing the Attack Success Rate by at least 20\%, underscoring its superior robustness against jailbreak attacks., Comment: 15 pages, 12 figures

With the ever-increasing computing power of supercomputers and the growing scale of scientific applications, the efficiency of MPI collective communication turns out to be a critical bottleneck in large-scale distributed and parallel processing. The large message size in MPI collectives is particularly concerning because it can significantly degrade overall parallel performance. To address this issue, prior research simply applies off-the-shelf fixed-rate lossy compressors in the MPI collectives, leading to suboptimal performance, limited generalizability, and unbounded errors. In this paper, we propose a novel solution, called ZCCL, which leverages error-bounded lossy compression to significantly reduce the message size, resulting in a substantial reduction in communication costs. The key contributions are three-fold. (1) We develop two general, optimized lossy-compression-based frameworks for both types of MPI collectives (collective data movement as well as collective computation), based on their particular characteristics. Our framework not only reduces communication costs but also preserves data accuracy. (2) We customize fZ-light, an ultra-fast error-bounded lossy compressor, to meet the specific needs of collective communication. (3) We integrate ZCCL into multiple collectives, such as Allgather, Allreduce, Scatter, and Broadcast, and perform a comprehensive evaluation based on real-world scientific application datasets. Experiments show that our solution outperforms the original MPI collectives as well as multiple baselines by 1.9--8.9X.

Recent agent frameworks and inference-time algorithms often struggle with complex planning problems due to limitations in verifying generated plans or reasoning and varying complexity of instances within a single task. Many existing methods for these tasks either perform task-level verification without considering constraints or apply inference-time algorithms without adapting to instance-level complexity. To address these limitations, we propose PlanGEN, a model-agnostic and easily scalable agent framework with three key components: constraint, verification, and selection agents. Specifically, our approach proposes constraint-guided iterative verification to enhance performance of inference-time algorithms--Best of N, Tree-of-Thought, and REBASE. In PlanGEN framework, the selection agent optimizes algorithm choice based on instance complexity, ensuring better adaptability to complex planning problems. Experimental results demonstrate significant improvements over the strongest baseline across multiple benchmarks, achieving state-of-the-art results on NATURAL PLAN ($\sim$8%$\uparrow$), OlympiadBench ($\sim$4%$\uparrow$), DocFinQA ($\sim$7%$\uparrow$), and GPQA ($\sim$1%$\uparrow$). Our key finding highlights that constraint-guided iterative verification improves inference-time algorithms, and adaptive selection further boosts performance on complex planning and reasoning problems., Comment: 30 pages

Hyperspectral image (HSI) open-set classification is critical for HSI classification models deployed in real-world environments, where classifiers must simultaneously classify known classes and reject unknown classes. Recent methods utilize auxiliary unknown classes data to improve classification performance. However, the auxiliary unknown classes data is strongly assumed to be completely separable from known classes and requires labor-intensive annotation. To address this limitation, this paper proposes a novel framework, HOpenCls, to leverage the unlabeled wild data-that is the mixture of known and unknown classes. Such wild data is abundant and can be collected freely during deploying classifiers in their living environments. The key insight is reformulating the open-set HSI classification with unlabeled wild data as a positive-unlabeled (PU) learning problem. Specifically, the multi-label strategy is introduced to bridge the PU learning and open-set HSI classification, and then the proposed gradient contraction and gradient expansion module to make this PU learning problem tractable from the observation of abnormal gradient weights associated with wild data. Extensive experiment results demonstrate that incorporating wild data has the potential to significantly enhance open-set HSI classification in complex real-world scenarios.

This paper examines the Fourier extension from a new perspective of solving the compact operator equation with perturbed data. By converting the approximation target from the best approximate solution to the weighted best approximate solution, the oscillation in the extended region has been overcome. The error estimation of the solution is theoretically established. Furthermore, we point out the difficulties faced by the original weighted operator in calculation due to the limitation of machine precision and propose an effective correction operator. The relevant parameters involved in the method are further tested, and finally the effectiveness of the method is verified through numerical experiments.

Diffusion models have achieved impressive advancements in various vision tasks. However, these gains often rely on increasing model size, which escalates computational complexity and memory demands, complicating deployment, raising inference costs, and causing environmental impact. While some studies have explored pruning techniques to improve the memory efficiency of diffusion models, most existing methods require extensive retraining to retain the model performance. Retraining a modern large diffusion model is extremely costly and resource-intensive, which limits the practicality of these methods. In this work, we achieve low-cost diffusion pruning without retraining by proposing a model-agnostic structural pruning framework for diffusion models that learns a differentiable mask to sparsify the model. To ensure effective pruning that preserves the quality of the final denoised latent, we design a novel end-to-end pruning objective that spans the entire diffusion process. As end-to-end pruning is memory-intensive, we further propose time step gradient checkpointing, a technique that significantly reduces memory usage during optimization, enabling end-to-end pruning within a limited memory budget. Results on state-of-the-art U-Net diffusion models SDXL and diffusion transformers (FLUX) demonstrate that our method can effectively prune up to 20% parameters with minimal perceptible performance degradation, and notably, without the need for model retraining. We also showcase that our method can still prune on top of time step distilled diffusion models., Comment: Project page: https://yangzhang-v5.github.io/EcoDiff

The forecasting skill of numerical weather prediction (NWP) models critically depends on the accurate initial conditions, also known as analysis, provided by data assimilation (DA). Traditional DA methods often face a trade-off between computational cost and accuracy due to complex linear algebra computations and the high dimensionality of the model, especially in nonlinear systems. Moreover, processing massive data in real-time requires substantial computational resources. To address this, we introduce an artificial intelligence-based data assimilation framework (ADAF) to generate high-quality kilometer-scale analysis. This study is the pioneering work using real-world observations from varied locations and multiple sources to verify the AI method's efficacy in DA, including sparse surface weather observations and satellite imagery. We implemented ADAF for four near-surface variables in the Contiguous United States (CONUS). The results indicate that ADAF surpasses the High Resolution Rapid Refresh Data Assimilation System (HRRRDAS) in accuracy by 16% to 33% for near-surface atmospheric conditions, aligning more closely with actual observations, and can effectively reconstruct extreme events, such as tropical cyclone wind fields. Sensitivity experiments reveal that ADAF can generate high-quality analysis even with low-accuracy backgrounds and extremely sparse surface observations. ADAF can assimilate massive observations within a three-hour window at low computational cost, taking about two seconds on an AMD MI200 graphics processing unit (GPU). ADAF has been shown to be efficient and effective in real-world DA, underscoring its potential role in operational weather forecasting., Comment: 29 pages, 15 figures

Proper moral beliefs are fundamental for language models, yet assessing these beliefs poses a significant challenge. This study introduces a novel three-module framework to evaluate the moral beliefs of four prominent large language models. Initially, we constructed a dataset containing 472 moral choice scenarios in Chinese, derived from moral words. The decision-making process of the models in these scenarios reveals their moral principle preferences. By ranking these moral choices, we discern the varying moral beliefs held by different language models. Additionally, through moral debates, we investigate the firmness of these models to their moral choices. Our findings indicate that English language models, namely ChatGPT and Gemini, closely mirror moral decisions of the sample of Chinese university students, demonstrating strong adherence to their choices and a preference for individualistic moral beliefs. In contrast, Chinese models such as Ernie and ChatGLM lean towards collectivist moral beliefs, exhibiting ambiguity in their moral choices and debates. This study also uncovers gender bias embedded within the moral beliefs of all examined language models. Our methodology offers an innovative means to assess moral beliefs in both artificial and human intelligence, facilitating a comparison of moral values across different cultures.

Carbon dots (CDs) shows great application potential with their unique and excellent performances. Coal and its derivatives are rich in aromatic ring structure, which is suitable for preparing CDs in microstructure. Coal burning dust from coal-fired power plants can be utilized as a rich resource to separate and extract CDs. It has been shown in our results that there have two main possible mechanisms for the formation of CDs in coal burning dust. One is the self-assembly of polycyclic aromatic hydrocarbons contained in coal or produced by incomplete combustion of coal. The other mechanism is that the bridge bonds linking different aromatic structures in coal are breaking which would form CDs with different functional groups when the coals are burning at high temperature. Under violet light excitation at 310-340 nm or red light at 610-640 nm, CDs extracted from coal burning dust can emit purple fluorescence around 410 nm. The mechanism of up-conversion fluorescence emission of CDs is due to a two-photon absorption process. The recycling of CDs from coal burning dust from coal-fired power plants are not only good to protect environment but also would be helpful for mass production of CDs.

An effective Fire and Smoke Detection (FSD) and analysis system is of paramount importance due to the destructive potential of fire disasters. However, many existing FSD methods directly employ generic object detection techniques without considering the transparency of fire and smoke, which leads to imprecise localization and reduces detection performance. To address this issue, a new Attentive Fire and Smoke Detection Model (a-FSDM) is proposed. This model not only retains the robust feature extraction and fusion capabilities of conventional detection algorithms but also redesigns the detection head specifically for transparent targets in FSD, termed the Attentive Transparency Detection Head (ATDH). In addition, Burning Intensity (BI) is introduced as a pivotal feature for fire-related downstream risk assessments in traditional FSD methodologies. Extensive experiments on multiple FSD datasets showcase the effectiveness and versatility of the proposed FSD model. The project is available at \href{https://xiaoyihan6.github.io/FSD/}{https://xiaoyihan6.github.io/FSD/}.

The automated extraction of rural roads is pivotal for rural development and transportation planning, serving as a cornerstone for socio-economic progress. Current research primarily focuses on road extraction in urban areas. However, rural roads present unique challenges due to their narrow and irregular nature, posing significant difficulties for road extraction. In this article, a reverse refinement network (R2-Net) is proposed to extract narrow rural roads, enhancing their connectivity and distinctiveness from the background. Specifically, to preserve the fine details of roads within high-resolution feature maps, R2-Net utilizes an axis context aware module (ACAM) to capture the long-distance spatial context information in various layers. Subsequently, the multi-level features are aggregated through a global aggregation module (GAM). Moreover, in the decoder stage, R2-Net employs a reverse-aware module (RAM) to direct the attention of the network to the complex background, thus amplifying its separability. In experiments, we compare R2-Net with several state-of-the-art methods using the DeepGlobe road extraction dataset and the WHU-RuR+ global large-scale rural road dataset. R2-Net achieved superior performance and especially excelled in accurately detecting narrow roads. Furthermore, we explored the applicability of R2-Net for large-scale rural road mapping. The results show that the proposed R2-Net has significant performance advantages for large-scale rural road mapping applications.

Recent advancements in language models (LMs) have notably enhanced their ability to reason with tabular data, primarily through program-aided mechanisms that manipulate and analyze tables. However, these methods often require the entire table as input, leading to scalability challenges due to the positional bias or context length constraints. In response to these challenges, we introduce TableRAG, a Retrieval-Augmented Generation (RAG) framework specifically designed for LM-based table understanding. TableRAG leverages query expansion combined with schema and cell retrieval to pinpoint crucial information before providing it to the LMs. This enables more efficient data encoding and precise retrieval, significantly reducing prompt lengths and mitigating information loss. We have developed two new million-token benchmarks from the Arcade and BIRD-SQL datasets to thoroughly evaluate TableRAG's effectiveness at scale. Our results demonstrate that TableRAG's retrieval design achieves the highest retrieval quality, leading to the new state-of-the-art performance on large-scale table understanding., Comment: Accepted to NeurIPS 2024

This study develops a Bayesian hierarchical model to explore the effects of air pollution on respiratory and cardiovascular mortality in Los Angeles County. The model takes into account various pollutants such as PM2.5, PM10, CO, SO2, NO2 and O3, as well as a related meteorological factor: temperature. The objective is to identify the significant factors affecting selected health outcomes without including all variables in each model specification. This flexibility enables the model to capture key drivers of health risk without redundancy. To account for potential measurement error in pollution data due to imperfect monitoring or averaging, certain observed pollutant levels are treated as noise proxies for true exposure. By specifying priors for regression coefficients and measurement error parameters and estimating posterior distributions via Markov Chain Monte Carlo (MCMC) sampling, it leads to more precise and reliable estimates of the health risks associated with air pollution exposure in Los Angeles County by incorporating both the count nature of the health data and the uncertainties in pollution measurements.

Large language models (LLMs) have gained increasing attention due to their prominent ability to understand and process texts. Nevertheless, LLMs largely remain opaque. The lack of understanding of LLMs has obstructed the deployment in safety-critical scenarios and hindered the development of better models. In this study, we advance the understanding of LLM by investigating the significance of individual layers in LLMs. We propose an efficient sampling method to faithfully evaluate the importance of layers using Shapley values, a widely used explanation framework in feature attribution and data valuation. In addition, we conduct layer ablation experiments to assess the performance degradation resulting from the exclusion of specific layers. Our findings reveal the existence of cornerstone layers, wherein certain early layers can exhibit a dominant contribution over others. Removing one cornerstone layer leads to a drastic collapse of the model performance, often reducing it to random guessing. Conversely, removing non-cornerstone layers results in only marginal performance changes. This study identifies cornerstone layers in LLMs and underscores their critical role for future research.

The hybrid LSMR algorithm is proposed for large-scale general-form regularization. It is based on a Krylov subspace projection method where the matrix $A$ is first projected onto a subspace, typically a Krylov subspace, which is implemented via the Golub-Kahan bidiagonalization process applied to $A$, with starting vector $b$. Then a regularization term is employed to the projections. Finally, an iterative algorithm is exploited to solve a least squares problem with constraints. The resulting algorithms are called the {hybrid LSMR algorithm}. At every step, we exploit LSQR algorithm to solve the inner least squares problem, which is proven to become better conditioned as the number of $k$ increases, so that the LSQR algorithm converges faster. We prove how to select the stopping tolerances for LSQR in order to guarantee that the regularized solution obtained by iteratively computing the inner least squares problems and the one obtained by exactly computing the inner least squares problems have the same accuracy. Numerical experiments illustrate that the best regularized solution by the hybrid LSMR algorithm is as accurate as that by JBDQR which is a joint bidiagonalization based algorithm.

Various Earth anomalies have destroyed the stable, balanced state, resulting in fatalities and serious destruction of property. With the advantages of large-scale and precise observation, high-resolution remote sensing images have been widely used for anomaly monitoring and localization. Powered by the deep representation, the existing methods have achieved remarkable advances, primarily in classification and change detection techniques. However, labeled samples are difficult to acquire due to the low probability of anomaly occurrence, and the trained models are limited to fixed anomaly categories, which hinders the application for anomalies with few samples or unknown anomalies. In this paper, to tackle this problem, we propose the anomaly change detection (AnomalyCD) technique, which accepts time-series observations and learns to identify anomalous changes by learning from the historical normal change pattern. Compared to the existing techniques, AnomalyCD processes an unfixed number of time steps and can localize the various anomalies in a unified manner, without human supervision. To benchmark AnomalyCD, we constructed a high-resolution dataset with time-series images dedicated to various Earth anomalies (the AnomalyCDD dataset). AnomalyCDD contains high-resolution (from 0.15 to 2.39 m/pixel), time-series (from 3 to 7 time steps), and large-scale images (1927.93 km2 in total) collected globally Furthermore, we developed a zero-shot baseline model (AnomalyCDM), which implements the AnomalyCD technique by extracting a general representation from the segment anything model (SAM) and conducting temporal comparison to distinguish the anomalous changes from normal changes. AnomalyCDM is designed as a two-stage workflow to enhance the efficiency, and has the ability to process the unseen images directly, without retraining for each scene., Comment: remote sensing benchmark

Existing neural constructive solvers for routing problems have predominantly employed transformer architectures, conceptualizing the route construction as a set-to-sequence learning task. However, their efficacy has primarily been demonstrated on entirely random problem instances that inadequately capture real-world scenarios. In this paper, we introduce realistic Traveling Salesman Problem (TSP) scenarios relevant to industrial settings and derive the following insights: (1) The optimal next node (or city) to visit often lies within proximity to the current node, suggesting the potential benefits of biasing choices based on current locations. (2) Effectively solving the TSP requires robust tracking of unvisited nodes and warrants succinct grouping strategies. Building upon these insights, we propose integrating a learnable choice layer inspired by Hypernetworks to prioritize choices based on the current location, and a learnable approximate clustering algorithm inspired by the Expectation-Maximization algorithm to facilitate grouping the unvisited cities. Together, these two contributions form a hierarchical approach towards solving the realistic TSP by considering both immediate local neighbourhoods and learning an intermediate set of node representations. Our hierarchical approach yields superior performance compared to both classical and recent transformer models, showcasing the efficacy of the key designs., Comment: Accepted to KDD 2024

Recent advances in large language models (LLMs) have enabled autonomous agents with complex reasoning and task-fulfillment capabilities using a wide range of tools. However, effectively identifying the most relevant tools for a given task becomes a key bottleneck as the toolset size grows, hindering reliable tool utilization. To address this, we introduce Re-Invoke, an unsupervised tool retrieval method designed to scale effectively to large toolsets without training. Specifically, we first generate a diverse set of synthetic queries that comprehensively cover different aspects of the query space associated with each tool document during the tool indexing phase. Second, we leverage LLM's query understanding capabilities to extract key tool-related context and underlying intents from user queries during the inference phase. Finally, we employ a novel multi-view similarity ranking strategy based on intents to pinpoint the most relevant tools for each query. Our evaluation demonstrates that Re-Invoke significantly outperforms state-of-the-art alternatives in both single-tool and multi-tool scenarios, all within a fully unsupervised setting. Notably, on the ToolE datasets, we achieve a 20% relative improvement in nDCG@5 for single-tool retrieval and a 39% improvement for multi-tool retrieval., Comment: EMNLP Findings 2024

Our understanding of the temporal dynamics of the Earth's surface has been advanced by deep vision models, which often require lots of labeled multi-temporal images for training. However, collecting, preprocessing, and annotating multi-temporal remote sensing images at scale is non-trivial since it is expensive and knowledge-intensive. In this paper, we present change data generators based on generative models, which are cheap and automatic, alleviating these data problems. Our main idea is to simulate a stochastic change process over time. We describe the stochastic change process as a probabilistic graphical model (GPCM), which factorizes the complex simulation problem into two more tractable sub-problems, i.e., change event simulation and semantic change synthesis. To solve these two problems, we present Changen2, a GPCM with a resolution-scalable diffusion transformer which can generate time series of images and their semantic and change labels from labeled or unlabeled single-temporal images. Changen2 is a generative change foundation model that can be trained at scale via self-supervision, and can produce change supervisory signals from unlabeled single-temporal images. Unlike existing foundation models, Changen2 synthesizes change data to train task-specific foundation models for change detection. The resulting model possesses inherent zero-shot change detection capabilities and excellent transferability. Experiments suggest Changen2 has superior spatiotemporal scalability, e.g., Changen2 model trained on 256$^2$ pixel single-temporal images can yield time series of any length and resolutions of 1,024$^2$ pixels. Changen2 pre-trained models exhibit superior zero-shot performance (narrowing the performance gap to 3% on LEVIR-CD and approximately 10% on both S2Looking and SECOND, compared to fully supervised counterparts) and transferability across multiple types of change tasks., Comment: The enhanced extension of our ICCV 2023 (Changen)

Bitemporal supervised learning paradigm always dominates remote sensing change detection using numerous labeled bitemporal image pairs, especially for high spatial resolution (HSR) remote sensing imagery. However, it is very expensive and labor-intensive to label change regions in large-scale bitemporal HSR remote sensing image pairs. In this paper, we propose single-temporal supervised learning (STAR) for universal remote sensing change detection from a new perspective of exploiting changes between unpaired images as supervisory signals. STAR enables us to train a high-accuracy change detector only using unpaired labeled images and can generalize to real-world bitemporal image pairs. To demonstrate the flexibility and scalability of STAR, we design a simple yet unified change detector, termed ChangeStar2, capable of addressing binary change detection, object change detection, and semantic change detection in one architecture. ChangeStar2 achieves state-of-the-art performances on eight public remote sensing change detection datasets, covering above two supervised settings, multiple change types, multiple scenarios. The code is available at https://github.com/Z-Zheng/pytorch-change-models., Comment: IJCV 2024. arXiv admin note: text overlap with arXiv:2108.07002

Addressing the challenge of effectively processing long contexts has become a critical issue for Large Language Models (LLMs). Two common strategies have emerged: 1) reducing the input length, such as retrieving relevant chunks by Retrieval-Augmented Generation (RAG), and 2) expanding the context window limit of LLMs. However, both strategies have drawbacks: input reduction has no guarantee of covering the part with needed information, while window extension struggles with focusing on the pertinent information for solving the task. To mitigate these limitations, we propose Chain-of-Agents (CoA), a novel framework that harnesses multi-agent collaboration through natural language to enable information aggregation and context reasoning across various LLMs over long-context tasks. CoA consists of multiple worker agents who sequentially communicate to handle different segmented portions of the text, followed by a manager agent who synthesizes these contributions into a coherent final output. CoA processes the entire input by interleaving reading and reasoning, and it mitigates long context focus issues by assigning each agent a short context. We perform comprehensive evaluation of CoA on a wide range of long-context tasks in question answering, summarization, and code completion, demonstrating significant improvements by up to 10% over strong baselines of RAG, Full-Context, and multi-agent LLMs., Comment: 19 pages, 6 figures

Graph Neural Networks often struggle with long-range information propagation and in the presence of heterophilous neighborhoods. We address both challenges with a unified framework that incorporates a clustering inductive bias into the message passing mechanism, using additional cluster-nodes. Central to our approach is the formulation of an optimal transport based implicit clustering objective function. However, the algorithm for solving the implicit objective function needs to be differentiable to enable end-to-end learning of the GNN. To facilitate this, we adopt an entropy regularized objective function and propose an iterative optimization process, alternating between solving for the cluster assignments and updating the node/cluster-node embeddings. Notably, our derived closed-form optimization steps are themselves simple yet elegant message passing steps operating seamlessly on a bipartite graph of nodes and cluster-nodes. Our clustering-based approach can effectively capture both local and global information, demonstrated by extensive experiments on both heterophilous and homophilous datasets.

This paper introduces a conformal inference method to evaluate uncertainty in classification by generating prediction sets with valid coverage conditional on adaptively chosen features. These features are carefully selected to reflect potential model limitations or biases. This can be useful to find a practical compromise between efficiency -- by providing informative predictions -- and algorithmic fairness -- by ensuring equalized coverage for the most sensitive groups. We demonstrate the validity and effectiveness of this method on simulated and real data sets.

The progression of communication in the Message Passing Interface (MPI) is not well defined, yet it is critical for application performance, particularly in achieving effective computation and communication overlap. The opaque nature of MPI progress poses significant challenges in advancing MPI within modern high-performance computing (HPC) practices. Firstly, the lack of clarity hinders the development of explicit guidelines for enhancing computation and communication overlap in applications. Secondly, it prevents MPI from seamlessly integrating with contemporary programming paradigms, such as task-based runtimes and event-driven programming. Thirdly, it limits the extension of MPI functionalities from the user space. In this paper, we examine the role of MPI progress by analyzing the implementation details of MPI messaging. We then generalize the asynchronous communication pattern and identify key factors influencing application performance. Based on this analysis, we propose a set of MPI extensions designed to enable users to explicitly construct and manage an efficient progress engine. We provide example codes to demonstrate the use of these proposed APIs in achieving improved performance, adapting MPI to task-based or event-driven programming styles, and constructing collective algorithms that rival the performance of native implementations. Our approach is compared to previous efforts in the field, highlighting its reduced complexity and increased effectiveness., Comment: Not submitted

Documents that consist of diverse templates and exhibit complex spatial structures pose a challenge for document entity classification. We propose KNN-former, which incorporates a new kind of spatial bias in attention calculation based on the K-nearest-neighbor (KNN) graph of document entities. We limit entities' attention only to their local radius defined by the KNN graph. We also use combinatorial matching to address the one-to-one mapping property that exists in many documents, where one field has only one corresponding entity. Moreover, our method is highly parameter-efficient compared to existing approaches in terms of the number of trainable parameters. Despite this, experiments across various datasets show our method outperforms baselines in most entity types. Many real-world documents exhibit combinatorial properties which can be leveraged as inductive biases to improve extraction accuracy, but existing datasets do not cover these documents. To facilitate future research into these types of documents, we release a new ID document dataset that covers diverse templates and languages. We also release enhanced annotations for an existing dataset.

Efficient news exploration is crucial in real-world applications, particularly within the financial sector, where numerous control and risk assessment tasks rely on the analysis of public news reports. The current processes in this domain predominantly rely on manual efforts, often involving keywordbased searches and the compilation of extensive keyword lists. In this paper, we introduce NCEXPLORER, a framework designed with OLAP-like operations to enhance the news exploration experience. NCEXPLORER empowers users to use roll-up operations for a broader content overview and drill-down operations for detailed insights. These operations are achieved through integration with external knowledge graphs (KGs), encompassing both fact-based and ontology-based structures. This integration significantly augments exploration capabilities, offering a more comprehensive and efficient approach to unveiling the underlying structures and nuances embedded in news content. Extensive empirical studies through master-qualified evaluators on Amazon Mechanical Turk demonstrate NCEXPLORER's superiority over existing state-of-the-art news search methodologies across an array of topic domains, using real-world news datasets., Comment: The paper was accepted by ICDE 2024

We report on adiabatic state preparation in the one-dimensional quantum Ising model using ultracold bosons in a tilted optical lattice. We prepare many-body ground states of controllable system sizes and observe enhanced fluctuations around the transition between paramagnetic and antiferromagnetic states, marking the precursor of quantum critical behavior. Furthermore, we find evidence for superpositions of domain walls and study their effect on the many-body ground state by measuring the populations of each spin configuration across the transition. These results shed new light on the effect of boundary conditions in finite-size quantum systems., Comment: 5+5 pages, 4+8 figures

Manipulating point defects for tailored macroscopic properties remains a formidable challenge in materials science. This study demonstrates a proof-of-principle for a universal law involving element Mn, significantly enhancing vacancy diffusion through an unprecedented anomalous Friedel Oscillations phenomenon, across most metals in the periodic table. The correlation between Mn-induced point-defect dynamic changes and intrinsic macro-properties is robustly validated through the first-principles theory and well-designed experiments. The physical origin stems from Mn's exceptionally large effective intra-elemental 3d electron interactions, surpassing the Coulomb attraction induced by vacancy and disrupting the electron screening effect. Given the ubiquitous nature of vacancies and their recognition as the most crucial defects influencing nearly all physical and mechanical properties of crystalline materials, this outcome may drive advances in a broad domain.

This paper addresses the challenge of object-centric layout generation under spatial constraints, seen in multiple domains including floorplan design process. The design process typically involves specifying a set of spatial constraints that include object attributes like size and inter-object relations such as relative positioning. Existing works, which typically represent objects as single nodes, lack the granularity to accurately model complex interactions between objects. For instance, often only certain parts of an object, like a room's right wall, interact with adjacent objects. To address this gap, we introduce a factor graph based approach with four latent variable nodes for each room, and a factor node for each constraint. The factor nodes represent dependencies among the variables to which they are connected, effectively capturing constraints that are potentially of a higher order. We then develop message-passing on the bipartite graph, forming a factor graph neural network that is trained to produce a floorplan that aligns with the desired requirements. Our approach is simple and generates layouts faithful to the user requirements, demonstrated by a large improvement in IOU scores over existing methods. Additionally, our approach, being inferential and accurate, is well-suited to the practical human-in-the-loop design process where specifications evolve iteratively, offering a practical and powerful tool for AI-guided design., Comment: To be published at IEEE/CVF CVPR 2024

3D synthetic-to-real unsupervised domain adaptive segmentation is crucial to annotating new domains. Self-training is a competitive approach for this task, but its performance is limited by different sensor sampling patterns (i.e., variations in point density) and incomplete training strategies. In this work, we propose a density-guided translator (DGT), which translates point density between domains, and integrates it into a two-stage self-training pipeline named DGT-ST. First, in contrast to existing works that simultaneously conduct data generation and feature/output alignment within unstable adversarial training, we employ the non-learnable DGT to bridge the domain gap at the input level. Second, to provide a well-initialized model for self-training, we propose a category-level adversarial network in stage one that utilizes the prototype to prevent negative transfer. Finally, by leveraging the designs above, a domain-mixed self-training method with source-aware consistency loss is proposed in stage two to narrow the domain gap further. Experiments on two synthetic-to-real segmentation tasks (SynLiDAR $\rightarrow$ semanticKITTI and SynLiDAR $\rightarrow$ semanticPOSS) demonstrate that DGT-ST outperforms state-of-the-art methods, achieving 9.4$\%$ and 4.3$\%$ mIoU improvements, respectively. Code is available at \url{https://github.com/yuan-zm/DGT-ST}., Comment: CVPR2024

Traditional analysis of highly distorted micro-X-ray diffraction ({\mu}-XRD) patterns from hydrothermal fluid environments is a time-consuming process, often requiring substantial data preprocessing and labeled experimental data. This study demonstrates the potential of deep learning with a multitask learning (MTL) architecture to overcome these limitations. We trained MTL models to identify phase information in {\mu}-XRD patterns, minimizing the need for labeled experimental data and masking preprocessing steps. Notably, MTL models showed superior accuracy compared to binary classification CNNs. Additionally, introducing a tailored cross-entropy loss function improved MTL model performance. Most significantly, MTL models tuned to analyze raw and unmasked XRD patterns achieved close performance to models analyzing preprocessed data, with minimal accuracy differences. This work indicates that advanced deep learning architectures like MTL can automate arduous data handling tasks, streamline the analysis of distorted XRD patterns, and reduce the reliance on labor-intensive experimental datasets.

Segment Anything Model (SAM) has garnered significant attention in segmentation tasks due to their zero-shot generalization ability. However, a broader application of SAMs to real-world practice has been restricted by their low inference speed and high computational memory demands, which mainly stem from the attention mechanism. Existing work concentrated on optimizing the encoder, yet has not adequately addressed the inefficiency of the attention mechanism itself, even when distilled to a smaller model, which thus leaves space for further improvement. In response, we introduce SAM-Lightening, a variant of SAM, that features a re-engineered attention mechanism, termed Dilated Flash Attention. It not only facilitates higher parallelism, enhancing processing efficiency but also retains compatibility with the existing FlashAttention. Correspondingly, we propose a progressive distillation to enable an efficient knowledge transfer from the vanilla SAM without costly training from scratch. Experiments on COCO and LVIS reveal that SAM-Lightening significantly outperforms the state-of-the-art methods in both run-time efficiency and segmentation accuracy. Specifically, it can achieve an inference speed of 7 milliseconds (ms) per image, for images of size 1024*1024 pixels, which is 30.1 times faster than the vanilla SAM and 2.1 times than the state-of-the-art. Moreover, it takes only 244MB memory, which is 3.5\% of the vanilla SAM. The code and weights are available at https://anonymous.4open.science/r/SAM-LIGHTENING-BC25/.

As HPC system architectures and the applications running on them continue to evolve, the MPI standard itself must evolve. The trend in current and future HPC systems toward powerful nodes with multiple CPU cores and multiple GPU accelerators makes efficient support for hybrid programming critical for applications to achieve high performance. However, the support for hybrid programming in the MPI standard has not kept up with recent trends. The MPICH implementation of MPI provides a platform for implementing and experimenting with new proposals and extensions to fill this gap and to gain valuable experience and feedback before the MPI Forum can consider them for standardization. In this work, we detail six extensions implemented in MPICH to increase MPI interoperability with other runtimes, with a specific focus on heterogeneous architectures. First, the extension to MPI generalized requests lets applications integrate asynchronous tasks into MPI's progress engine. Second, the iovec extension to datatypes lets applications use MPI datatypes as a general-purpose data layout API beyond just MPI communications. Third, a new MPI object, MPIX stream, can be used by applications to identify execution contexts beyond MPI processes, including threads and GPU streams. MPIX stream communicators can be created to make existing MPI functions thread-aware and GPU-aware, thus providing applications with explicit ways to achieve higher performance. Fourth, MPIX Streams are extended to support the enqueue semantics for offloading MPI communications onto a GPU stream context. Fifth, thread communicators allow MPI communicators to be constructed with individual threads, thus providing a new level of interoperability between MPI and on-node runtimes such as OpenMP. Lastly, we present an extension to invoke MPI progress, which lets users spawn progress threads with fine-grained control., Comment: 14 pages. Submitted IJHPCA special issue

This paper presents a new conformal method for generating simultaneous forecasting bands guaranteed to cover the entire path of a new random trajectory with sufficiently high probability. Prompted by the need for dependable uncertainty estimates in motion planning applications where the behavior of diverse objects may be more or less unpredictable, we blend different techniques from online conformal prediction of single and multiple time series, as well as ideas for addressing heteroscedasticity in regression. This solution is both principled, providing precise finite-sample guarantees, and effective, often leading to more informative predictions than prior methods.

Visual foundation models have achieved remarkable results in zero-shot image classification and segmentation, but zero-shot change detection remains an open problem. In this paper, we propose the segment any change models (AnyChange), a new type of change detection model that supports zero-shot prediction and generalization on unseen change types and data distributions. AnyChange is built on the segment anything model (SAM) via our training-free adaptation method, bitemporal latent matching. By revealing and exploiting intra-image and inter-image semantic similarities in SAM's latent space, bitemporal latent matching endows SAM with zero-shot change detection capabilities in a training-free way. We also propose a point query mechanism to enable AnyChange's zero-shot object-centric change detection capability. We perform extensive experiments to confirm the effectiveness of AnyChange for zero-shot change detection. AnyChange sets a new record on the SECOND benchmark for unsupervised change detection, exceeding the previous SOTA by up to 4.4% F$_1$ score, and achieving comparable accuracy with negligible manual annotations (1 pixel per image) for supervised change detection. Code is available at https://github.com/Z-Zheng/pytorch-change-models., Comment: NeurIPS 2024

A recent mathematical framework for optimizing resistor networks to achieve values in the M{\Omega} through G{\Omega} levels was employed for two specific cases. Objectives here include proof of concept and identification of possible apparatus limitations for future experiments involving graphene-based quantum Hall array resistance standards. Using fractal-like, or recursive, features of the framework allows one to calculate and implement network designs with substantially lower-valued resistors. The cases of 100 M{\Omega} and 1 G{\Omega} demonstrate that, theoretically, one would not need more than 100 quantum Hall elements to achieve these high resistances.

Message passing Graph Neural Networks (GNNs) are known to be limited in expressive power by the 1-WL color-refinement test for graph isomorphism. Other more expressive models either are computationally expensive or need preprocessing to extract structural features from the graph. In this work, we propose to make GNNs universal by guiding the learning process with exact isomorphism solver techniques which operate on the paradigm of Individualization and Refinement (IR), a method to artificially introduce asymmetry and further refine the coloring when 1-WL stops. Isomorphism solvers generate a search tree of colorings whose leaves uniquely identify the graph. However, the tree grows exponentially large and needs hand-crafted pruning techniques which are not desirable from a learning perspective. We take a probabilistic view and approximate the search tree of colorings (i.e. embeddings) by sampling multiple paths from root to leaves of the search tree. To learn more discriminative representations, we guide the sampling process with particle filter updates, a principled approach for sequential state estimation. Our algorithm is end-to-end differentiable, can be applied with any GNN as backbone and learns richer graph representations with only linear increase in runtime. Experimental evaluation shows that our approach consistently outperforms leading GNN models on both synthetic benchmarks for isomorphism detection as well as real-world datasets., Comment: Published as a conference paper at ICLR 2022

MPI+Threads, embodied by the MPI/OpenMP hybrid programming model, is a parallel programming paradigm where threads are used for on-node shared-memory parallelization and MPI is used for multi-node distributed-memory parallelization. OpenMP provides an incremental approach to parallelize code, while MPI, with its isolated address space and explicit messaging API, affords straightforward paths to obtain good parallel performance. However, MPI+Threads is not an ideal solution. Since MPI is unaware of the thread context, it cannot be used for interthread communication. This results in duplicated efforts to create separate and sometimes nested solutions for similar parallel tasks. In addition, because the MPI library is required to obey message-ordering semantics, mixing threads and MPI via MPI_THREAD_MULTIPLE can easily result in miserable performance due to accidental serializations. We propose a new MPI extension, MPIX Thread Communicator (threadcomm), that allows threads to be assigned distinct MPI ranks within thread parallel regions. The threadcomm extension combines both MPI processes and OpenMP threads to form a unified parallel environment. We show that this MPIxThreads (MPI Multiply Threads) paradigm allows OpenMP and MPI to work together in a complementary way to achieve both cleaner codes and better performance.

The MPI Forum has recently adopted a Python scripting engine for generating the API text in the standard document. As a by-product, it made available reliable and rich descriptions of all MPI functions that are suited for scripting tools. Using these extracted API information, we developed a Python code generation toolbox to generate the language binding layers in MPICH. The toolbox replaces nearly 70,000 lines of manually maintained C and Fortran 2008 binding code with around 5,000 lines of Python scripts plus some simple configuration. In addition to completely eliminating code duplication in the binding layer and avoiding bugs from manual code copying , the code generation also minimizes the effort for API extension and code instrumentation. This is demonstrated in our implementation of MPI-4 large count functions and the prototyping of a next generation MPI profiling interface, QMPI.

Semantic Change Detection (SCD) is recognized as both a crucial and challenging task in the field of image analysis. Traditional methods for SCD have predominantly relied on the comparison of image pairs. However, this approach is significantly hindered by substantial imaging differences, which arise due to variations in shooting times, atmospheric conditions, and angles. Such discrepancies lead to two primary issues: the under-detection of minor yet significant changes, and the generation of false alarms due to temporal variances. These factors often result in unchanged objects appearing markedly different in multi-temporal images. In response to these challenges, the MapChange framework has been developed. This framework introduces a novel paradigm that synergizes temporal-invariant historical map data with contemporary high-resolution images. By employing this combination, the temporal variance inherent in conventional image pair comparisons is effectively mitigated. The efficacy of the MapChange framework has been empirically validated through comprehensive testing on two public datasets. These tests have demonstrated the framework's marked superiority over existing state-of-the-art SCD methods.

Earth vision research typically focuses on extracting geospatial object locations and categories but neglects the exploration of relations between objects and comprehensive reasoning. Based on city planning needs, we develop a multi-modal multi-task VQA dataset (EarthVQA) to advance relational reasoning-based judging, counting, and comprehensive analysis. The EarthVQA dataset contains 6000 images, corresponding semantic masks, and 208,593 QA pairs with urban and rural governance requirements embedded. As objects are the basis for complex relational reasoning, we propose a Semantic OBject Awareness framework (SOBA) to advance VQA in an object-centric way. To preserve refined spatial locations and semantics, SOBA leverages a segmentation network for object semantics generation. The object-guided attention aggregates object interior features via pseudo masks, and bidirectional cross-attention further models object external relations hierarchically. To optimize object counting, we propose a numerical difference loss that dynamically adds difference penalties, unifying the classification and regression tasks. Experimental results show that SOBA outperforms both advanced general and remote sensing methods. We believe this dataset and framework provide a strong benchmark for Earth vision's complex analysis. The project page is at https://Junjue-Wang.github.io/homepage/EarthVQA., Comment: Accepted By AAAI 2024

Instruction tuning is crucial for enabling Language Learning Models (LLMs) in responding to human instructions. The quality of instruction pairs used for tuning greatly affects the performance of LLMs. However, the manual creation of high-quality instruction datasets is costly, leading to the adoption of automatic generation of instruction pairs by LLMs as a popular alternative. To ensure the high quality of LLM-generated instruction datasets, several approaches have been proposed. Nevertheless, existing methods either compromise dataset integrity by filtering a large proportion of samples, or are unsuitable for industrial applications. In this paper, instead of discarding low-quality samples, we propose CoachLM, a novel approach to enhance the quality of instruction datasets through automatic revisions on samples in the dataset. CoachLM is trained from the samples revised by human experts and significantly increases the proportion of high-quality samples in the dataset from 17.7% to 78.9%. The effectiveness of CoachLM is further assessed on various real-world instruction test sets. The results show that CoachLM improves the instruction-following capabilities of the instruction-tuned LLM by an average of 29.9%, which even surpasses larger LLMs with nearly twice the number of parameters. Furthermore, CoachLM is successfully deployed in a data management system for LLMs at Huawei, resulting in an efficiency improvement of up to 20% in the cleaning of 40k real-world instruction pairs. We release various assets of CoachLM, including the training data, code and test set (https://github.com/lunyiliu/CoachLM)., Comment: Accepted by ICDE 2024

Forecast combination integrates information from various sources by consolidating multiple forecast results from the target time series. Instead of the need to select a single optimal forecasting model, this paper introduces a deep learning ensemble forecasting model based on the Dirichlet process. Initially, the learning rate is sampled with three basis distributions as hyperparameters to convert the infinite mixture into a finite one. All checkpoints are collected to establish a deep learning sub-model pool, and weight adjustment and diversity strategies are developed during the combination process. The main advantage of this method is its ability to generate the required base learners through a single training process, utilizing the decaying strategy to tackle the challenge posed by the stochastic nature of gradient descent in determining the optimal learning rate. To ensure the method's generalizability and competitiveness, this paper conducts an empirical analysis using the weekly dataset from the M4 competition and explores sensitivity to the number of models to be combined. The results demonstrate that the ensemble model proposed offers substantial improvements in prediction accuracy and stability compared to a single benchmark model.

The creation of news timeline is essential for a comprehensive and contextual understanding of events as they unfold over time. This approach aids in discerning patterns and trends that might be obscured when news is viewed in isolation. By organizing news in a chronological sequence, it becomes easier to track the development of stories, understand the interrelation of events, and grasp the broader implications of news items. This is particularly helpful in sectors like finance and insurance, where timely understanding of the event development-ranging from extreme weather to political upheavals and health crises-is indispensable for effective risk management. While traditional natural language processing (NLP) techniques have had some success, they often fail to capture the news with nuanced relevance that are readily apparent to domain experts, hindering broader industry integration. The advance of Large Language Models (LLMs) offers a renewed opportunity to tackle this challenge. However, direct prompting LLMs for this task is often ineffective. Our study investigates the application of an extended task prompting technique to assess past news relevance. We demonstrate that enhancing conventional prompts with additional tasks boosts their effectiveness on various news dataset, rendering news timeline generation practical for professional use. This work has been deployed as a publicly accessible browser extension which is adopted within our network., Comment: 4 pages

As the popularity of hierarchical point forecast reconciliation methods increases, there is a growing interest in probabilistic forecast reconciliation. Many studies have utilized machine learning or deep learning techniques to implement probabilistic forecasting reconciliation and have made notable progress. However, these methods treat the reconciliation step as a fixed and hard post-processing step, leading to a trade-off between accuracy and coherency. In this paper, we propose a new approach for probabilistic forecast reconciliation. Unlike existing approaches, our proposed approach fuses the prediction step and reconciliation step into a deep learning framework, making the reconciliation step more flexible and soft by introducing the Kullback-Leibler divergence regularization term into the loss function. The approach is evaluated using three hierarchical time series datasets, which shows the advantages of our approach over other probabilistic forecast reconciliation methods.

To push upper boundaries of effective thermal conductivity in polymer composites, a fundamental understanding of thermal transport mechanisms is crucial. Although there is intensive simulation research, systematic experimental investigation on thermal transport in polymer composites is limited. To better understand thermal transport processes, we design polymer composites with perfect fillers (graphite) and defective fillers (graphite oxide); we choose polar polyvinyl alcohol (PVA) as a matrix model; and we identify how thermal transport occurs across heterogeneous interfaces. Measured thermal conductivities of in PVA/defective filler composites is higher than those of PVA/perfect filler composites, while measured thermal conductivities in defective fillers are lower than those of perfect fillers. An effective quantum mechanical model is developed, showing that the vibrational state of the defective level plays a critical role in enhancing the thermal conductivity with increased defect concentration. Our experimental and model results have suggested that defects in polymer composites may enhance thermal transport in polymer composites by promoting vibrational resonant couplings., Comment: Enclosed: (i) Main Manuscript, including 5 main figures. (ii) Supplementary Information, including 16 Supplementary Figures and one self-contained theoretical section

The present work reported a novel L12-strengthening NiCoCrAlTi high entropy alloy (HEA) with an outstanding synergy of tensile strength and ductility at both ambient and high temperatures. Transmission electron microscopy (TEM) characterization revealed a high density of rod-like and spheroidal L12 precipitates distributing in the micro/nanograins and non-recrystallized regions in the annealed specimens. The tremendously high yield stress, ultimate tensile stress (UTS), and ductility of the HEA at 600 C were ~1060 MPa, 1271 MPa, and 25%, respectively, which were significantly superior to most reported HEAs and Co- and Ni-based superalloys to date. Systematic TEM analysis unveiled that the cooperation among L12 precipitation, extensive stacking faults (SFs), deformation twins (DTs), immobile Lomer-Cottrell (L-C) locks formed from interactions between SFs and SFs/DTs, hierarchical SFs/DTs networks, as well as hetero-deformation-induced strengthening dominated the plastic deformation at 600 C. Such a unique deformation mechanism enabled extremely high tensile strength and sustained ductility of the HEA at a high temperature.

Embeddings extracted by pre-trained Large Language Models (LLMs) have significant potential to improve information retrieval and search. Beyond the zero-shot setup in which they are being conventionally used, being able to take advantage of the information from the relevant query-corpus paired data can further boost the LLM capabilities. In this paper, we propose a novel method, Search-Adaptor, for customizing LLMs for information retrieval in an efficient and robust way. Search-Adaptor modifies the embeddings generated by pre-trained LLMs, and can be integrated with any LLM, including those only available via prediction APIs. On multiple English, multilingual, and multimodal retrieval datasets, we show consistent and significant performance benefits for Search-Adaptor -- e.g., more than 5% improvements for Google Embedding APIs in nDCG@10 averaged over 14 BEIR datasets., Comment: Published in 2024 ACL Main Conference