arXiv subjects

Shuai Li

Publications and source records attributed to Shuai Li.

At least 181 records · Page 10Linked to original sources

arXiv2025

Molecular Odor Prediction Based on Multi-Feature Graph Attention Networks

Olfactory perception plays a critical role in both human and organismal interactions, yet understanding of its underlying mechanisms and influencing factors remain insufficient. Molecular structures influence odor perception through intricate biochemical interactions, and accurately quantifying structure-odor relationships presents significant challenges. The Quantitative Structure-Odor Relationship (QSOR) task, which involves predicting the associations between molecular structures and their corresponding odors, seeks to address these challenges. To this end, we propose a method for QSOR, utilizing Graph Attention Networks to model molecular structures and capture both local and global features. Unlike conventional QSOR approaches reliant on predefined descriptors, our method leverages diverse molecular feature extraction techniques to automatically learn comprehensive representations. This integration enhances the model's capacity to handle complex molecular information, improves prediction accuracy. Our approach demonstrates clear advantages in QSOR prediction tasks, offering valuable insights into the application of deep learning in cheminformatics.

cs.LG↗

arXiv2025

A Predictive Cooperative Collision Avoidance for Multi-Robot Systems Using Control Barrier Function

Control barrier function (CBF)-based methods provide the minimum modification necessary to formally guarantee safety in the context of quadratic programming, and strict safety guarantee for safety critical systems. However, most CBF-related derivatives myopically focus on present safety at each time step, a reasoning over a look-ahead horizon is exactly missing. In this paper, a predictive safety matrix is constructed. We then consolidate the safety condition based on the smallest eigenvalue of the proposed safety matrix. A predefined deconfliction strategy of motion paths is embedded into the trajectory tracking module to manage deadlock conflicts, which computes the deadlock escape velocity with the minimum attitude angle. Comparison results show that the introduction of the predictive term is robust for measurement uncertainty and is immune to oscillations. The proposed deadlock avoidance method avoids a large detour, without obvious stagnation.

eess.SY↗

arXiv2025

Non-Hermiticity enhanced topological immunity of one-dimensional $p$-wave superconducting chain

Studying the immunity of topological superconductors against non-local disorder is one of the key issues in both fundamental researches and potential applications. Here, we demonstrate that the non-Hermiticity can enhance the robustness of topological edge states against non-local disorder. To illustrate that, we consider a one-dimensional (1D) generalized Kitaev model with the asymmetric hopping in the presence of disorder. It is shown that the region supporting Majorana zero modes (MZMs) against non-local disorder will be enlarged by the non-Hermiticity. Through both the numerical and analytical analyses, we show that non-Hermiticity can stabilize the topological superconducting (SC) phase against higher disorder strength. Our studies would offer new insights into the interplay between non-Hermiticity and topology.

cond-mat.supr-con↗

arXiv2025

Collision Risk Quantification and Conflict Resolution in Trajectory Tracking for Acceleration-Actuated Multi-Robot Systems

One of the pivotal challenges in a multi-robot system is how to give attention to accuracy and efficiency while ensuring safety. Prior arts cannot strictly guarantee collision-free for an arbitrarily large number of robots or the results are considerably conservative. Smoothness of the avoidance trajectory also needs to be further optimized. This paper proposes an accelerationactuated simultaneous obstacle avoidance and trajectory tracking method for arbitrarily large teams of robots, that provides a nonconservative collision avoidance strategy and gives approaches for deadlock avoidance. We propose two ways of deadlock resolution, one involves incorporating an auxiliary velocity vector into the error function of the trajectory tracking module, which is proven to have no influence on global convergence of the tracking error. Furthermore, unlike the traditional methods that they address conflicts after a deadlock occurs, our decision-making mechanism avoids the near-zero velocity, which is much more safer and efficient in crowed environments. Extensive comparison show that the proposed method is superior to the existing studies when deployed in a large-scale robot system, with minimal invasiveness.

cs.RO↗

arXiv2024

Label-free SERS Discrimination of Proline from Hydroxylated Proline at Single-molecule Level Assisted by a Deep Learning Model

Discriminating the low-abundance hydroxylated proline from hydroxylated proline is crucial for monitoring diseases and eval-uating therapeutic outcomes that require single-molecule sensors. While the plasmonic nanopore sensor can detect the hydrox-ylation with single-molecule sensitivity by surface enhanced Raman spectroscopy (SERS), it suffers from intrinsic fluctuations of single-molecule signals as well as strong interference from citrates. Here, we used the occurrence frequency histogram of the single-molecule SERS peaks to extract overall dataset spectral features, overcome the signal fluctuations and investigate the citrate-replaced plasmonic nanopore sensors for clean and distinguishable signals of proline and hydroxylated proline. By ligand exchange of the citrates by analyte molecules, the representative peaks of citrates decreased with incubation time, prov-ing occupation of the plasmonic hot spot by the analytes. As a result, the discrimination of the single-molecule SERS signals of proline and hydroxylated proline was possible with the convolutional neural network model with 96.6% accuracy.

physics.chem-ph↗

arXiv2024

Many-body interferometry of one-dimensional integrable systems

We propose using many-body Ramsey interferometry to measure non-equilibrium correlation functions of one-dimensional (1D) integrable systems. The 1D transverse-field Ising model, which is conjectured to equilibrate into non-thermal Gibbs ensemble (GGE) steady states, is studied. It is shown that retarded Green's functions, as opposed to ordinary spin-spin correlators considered previously, can convincingly distinguish between the GGE and thermal post-quench steady states, justifying the assumption of convergence towards the GGE as the system equilibrates. We also propose the experimental protocol for measuring the response functions with Ramsey interferometry, which can be used to distinguish between different post-quench phases of the model. Our proposal can be realized with current ultracold atom techniques, and opens up the possibility to study dynamics in non-thermal ensembles.

cond-mat.quant-gas↗

arXiv2024

Conditional Diffusion Models Based Conditional Independence Testing

Conditional independence (CI) testing is a fundamental task in modern statistics and machine learning. The conditional randomization test (CRT) was recently introduced to test whether two random variables, $X$ and $Y$, are conditionally independent given a potentially high-dimensional set of random variables, $Z$. The CRT operates exceptionally well under the assumption that the conditional distribution $X|Z$ is known. However, since this distribution is typically unknown in practice, accurately approximating it becomes crucial. In this paper, we propose using conditional diffusion models (CDMs) to learn the distribution of $X|Z$. Theoretically and empirically, it is shown that CDMs closely approximate the true conditional distribution. Furthermore, CDMs offer a more accurate approximation of $X|Z$ compared to GANs, potentially leading to a CRT that performs better than those based on GANs. To accommodate complex dependency structures, we utilize a computationally efficient classifier-based conditional mutual information (CMI) estimator as our test statistic. The proposed testing procedure performs effectively without requiring assumptions about specific distribution forms or feature dependencies, and is capable of handling mixed-type conditioning sets that include both continuous and discrete variables. Theoretical analysis shows that our proposed test achieves a valid control of the type I error. A series of experiments on synthetic data demonstrates that our new test effectively controls both type-I and type-II errors, even in high dimensional scenarios.

stat.ML↗

arXiv2024

Experimental investigation of the uncertainty relation in pre- and postselected systems

Uncertainty principle is one of the fundamental principles of quantum mechanics. Exploring such uncertainty relations in pre- and postselected (PPS) systems, where weak measurements on post-selected states have been used as a powerful tool for exploring the foundation of quantum mechanics, has so far eluded experimental effort. In this work, we experimentally investigate the Robertson-Heisenberg-type uncertainty relation for two incompatible observables in a PPS system. Through conducting a von Neumann-type measurement, uncertainty relations between two non-commuting Pauli observables are experimentally unveiled. Such uncertainty relations in the PPS system impose limitations on the joint sharp preparation of pre- and postselected states for two incompatible observables. Our experiments would be useful for the development of amplification techniques for precision measurements.

physics.optics↗

arXiv2024

A unified theory for bubble dynamics

In this work, we established a novel theory for the dynamics of oscillating bubbles such as cavitation bubbles, underwater explosion bubbles, and air bubbles. For the first time, we proposed bubble dynamics equations that can simultaneously take into consideration the effects of boundaries, bubble interaction, ambient flow field, gravity, bubble migration, fluid compressibility, viscosity, and surface tension while maintaining a unified and elegant mathematical form. The present theory unifies different classical bubble equations such as the Rayleigh-Plesset equation, the Gilmore equation, and the Keller-Miksis equation. Furthermore, we validated the theory with experimental data of bubbles with a variety in scales, sources, boundaries, and ambient conditions and showed the advantages of our theory over the classical theoretical models, followed by a discussion on the applicability of the present theory based on a comparison to simulation results with different numerical methods. Finally, as a demonstration of the potential of our theory, we modeled the complex multi-cycle bubble interaction with wide ranges of energy and phase differences and gained new physical insights into inter-bubble energy transfer and coupling of bubble-induced pressure waves.

physics.flu-dyn↗

arXiv2024

Dynamic-VLM: Simple Dynamic Visual Token Compression for VideoLLM

The application of Large Vision-Language Models (LVLMs) for analyzing images and videos is an exciting and rapidly evolving field. In recent years, we've seen significant growth in high-quality image-text datasets for fine-tuning image understanding, but there is still a lack of comparable datasets for videos. Additionally, many VideoLLMs are extensions of single-image VLMs, which may not efficiently handle the complexities of longer videos. In this study, we introduce a large-scale synthetic dataset created from proprietary models, using carefully designed prompts to tackle a wide range of questions. We also explore a dynamic visual token compression architecture that strikes a balance between computational efficiency and performance. Our proposed \model{} achieves state-of-the-art results across various video tasks and shows impressive generalization, setting new baselines in multi-image understanding. Notably, \model{} delivers an absolute improvement of 2.7\% over LLaVA-OneVision on VideoMME and 10.7\% on MuirBench. Codes are available at https://github.com/Hon-Wong/ByteVideoLLM

cs.CV↗

arXiv2024

Calibrating Reasoning in Language Models with Internal Consistency

Large language models (LLMs) have demonstrated impressive capabilities in various reasoning tasks, aided by techniques like chain-of-thought prompting that elicits verbalized reasoning. However, LLMs often generate text with obvious mistakes and contradictions, raising doubts about their ability to robustly process and utilize generated rationales. In this work, we investigate reasoning in LLMs through the lens of internal representations, focusing on how these representations are influenced by generated rationales. Our preliminary analysis reveals that while generated rationales improve answer accuracy, inconsistencies emerge between the model's internal representations in middle layers and those in final layers, potentially undermining the reliability of their reasoning processes. To address this, we propose internal consistency as a measure of the model's confidence by examining the agreement of latent predictions decoded from intermediate layers. Extensive empirical studies across different models and datasets demonstrate that internal consistency effectively distinguishes between correct and incorrect reasoning paths. Motivated by this, we propose a new approach to calibrate reasoning by up-weighting reasoning paths with high internal consistency, resulting in a significant boost in reasoning performance. Further analysis uncovers distinct patterns in attention and feed-forward modules across layers, providing insights into the emergence of internal inconsistency. In summary, our results demonstrate the potential of using internal representations for self-evaluation of LLMs. Our code is available at github.com/zhxieml/internal-consistency.

cs.AI↗

arXiv2024

GraphOTTER: Evolving LLM-based Graph Reasoning for Complex Table Question Answering

Complex Table Question Answering involves providing accurate answers to specific questions based on intricate tables that exhibit complex layouts and flexible header locations. Despite considerable progress having been made in the LLM era, the reasoning processes of existing methods are often implicit, feeding the entire table into prompts, making it difficult to effectively filter out irrelevant information in the table. To this end, we propose GraphOTTER that explicitly establishes the reasoning process to pinpoint the correct answers. In particular, GraphOTTER leverages a graph-based representation, transforming the complex table into an undirected graph. It then conducts step-by-step reasoning on the graph, with each step guided by a set of pre-defined intermediate reasoning actions. As such, it constructs a clear reasoning path and effectively identifies the answer to a given question. Comprehensive experiments on two benchmark datasets and two LLM backbones demonstrate the effectiveness of GraphOTTER. Further analysis indicates that its success may be attributed to the ability to efficiently filter out irrelevant information, thereby focusing the reasoning process on the most pertinent data. Our code and experimental datasets are available at \url{https://github.com/JDing0521/GraphOTTER}.

cs.CL↗

arXiv2024

Learning Versatile Skills with Curriculum Masking

Masked prediction has emerged as a promising pretraining paradigm in offline reinforcement learning (RL) due to its versatile masking schemes, enabling flexible inference across various downstream tasks with a unified model. Despite the versatility of masked prediction, it remains unclear how to balance the learning of skills at different levels of complexity. To address this, we propose CurrMask, a curriculum masking pretraining paradigm for sequential decision making. Motivated by how humans learn by organizing knowledge in a curriculum, CurrMask adjusts its masking scheme during pretraining for learning versatile skills. Through extensive experiments, we show that CurrMask exhibits superior zero-shot performance on skill prompting tasks, goal-conditioned planning tasks, and competitive finetuning performance on offline RL tasks. Additionally, our analysis of training dynamics reveals that CurrMask gradually acquires skills of varying complexity by dynamically adjusting its masking scheme.

cs.LG↗

arXiv2024

A theoretical model for compressible bubble dynamics considering phase transition and migration

A novel theoretical model for bubble dynamics is established that simultaneously accounts for the liquid compressibility, phase transition, oscillation, migration, ambient flow field, etc. The bubble dynamics equations are presented in a unified and concise mathematical form with clear physical meanings and extensibility. The bubble oscillation equation can be simplified to the Keller-Miksis equation by neglecting the effects of phase transition and bubble migration. The present theoretical model effectively captures the experimental results for bubbles generated in free fields, near free surfaces, adjacent to rigid walls, and in the vicinity of other bubbles. Based on the present theory, we explore the effect of the bubble content by changing the vapor proportion inside the cavitation bubble for an initial high-pressure bubble. It is found that the energy loss of the bubble shows a consistent increase with increasing Mach number and initial vapor proportion. However, the radiated pressure peak by the bubble at the collapse stage increases with the decreasing Mach number and increasing vapor proportion. The energy analyses of the bubble reveal that the presence of vapor inside the bubble not only directly contributes to the energy loss of the bubble through phase transition but also intensifies the bubble collapse, which leads to greater radiation of energy into the surrounding flow field due to the fluid compressibility.

physics.flu-dyn↗

arXiv2024

FINED: Feed Instance-Wise Information Need with Essential and Disentangled Parametric Knowledge from the Past

Recommender models play a vital role in various industrial scenarios, while often faced with the catastrophic forgetting problem caused by the fast shifting data distribution. To alleviate this problem, a common approach is to reuse knowledge from the historical data. However, preserving the vast and fast-accumulating data is hard, which causes dramatic storage overhead. Memorizing old data through a parametric knowledge base is then proposed, which compresses the vast amount of raw data into model parameters. Despite the flexibility, how to improve the memorization and generalization capabilities of the parametric knowledge base and suit the flexible information need of each instance are challenging. In this paper, we propose FINED to Feed INstance-wise information need with Essential and Disentangled parametric knowledge from past data for recommendation enhancement. Concretely, we train a knowledge extractor that extracts knowledge patterns of arbitrary order from past data and a knowledge encoder that memorizes the arbitrary order patterns, which serves as the retrieval key generator and memory network respectively in the following knowledge reusing phase. The whole process is regularized by the proposed two constraints, which improve the capabilities of the parametric knowledge base without increasing the size of it. The essential principle helps to compress the input into representative vectors that capture the task-relevant information and filter out the noisy information. The disentanglement principle reduces the redundancy of stored information and pushes the knowledge base to focus on capturing the disentangled invariant patterns. These two rules together promote rational compression of information for robust and generalized knowledge representations. Extensive experiments on two datasets justify the effectiveness of the proposed method.

cs.IR↗

arXiv2024

Robust Data-EnablEd Predictive Leading Cruise Control via Reachability Analysis

Data-driven predictive control promises model-free wave-dampening strategies for Connected and Autonomous Vehicles (CAVs) in mixed traffic flow. However, its performance relies on data quality, which suffers from unknown noise and disturbances. This paper introduces a Robust Data-EnablEd Predictive Leading Cruise Control (RDeeP-LCC) method based on reachability analysis, aiming to achieve safe and optimal CAV control under bounded process noise and external disturbances. Precisely, the matrix zonotope set technique and Willems' Fundamental Lemma are employed to derive the over-approximated system dynamics directly from data, and a data-driven feedback control technique is utilized to obtain an additional feedback input for stability. We decouple the mixed platoon into an error system and a nominal system, where the error system provides data-driven reachability sets for the enhanced safety constraints in the nominal system. Finally, a data-driven predictive control framework is formulated in a tube-based control manner for robustness guarantees. Nonlinear simulations with noise-corrupted data demonstrate that the proposed method outperforms baseline methods in mitigating traffic waves.

eess.SY↗

arXiv2024

Approximately Invertible Neural Network for Learned Image Compression

Learned image compression have attracted considerable interests in recent years. It typically comprises an analysis transform, a synthesis transform, quantization and an entropy coding model. The analysis transform and synthesis transform are used to encode an image to latent feature and decode the quantized feature to reconstruct the image, and can be regarded as coupled transforms. However, the analysis transform and synthesis transform are designed independently in the existing methods, making them unreliable in high-quality image compression. Inspired by the invertible neural networks in generative modeling, invertible modules are used to construct the coupled analysis and synthesis transforms. Considering the noise introduced in the feature quantization invalidates the invertible process, this paper proposes an Approximately Invertible Neural Network (A-INN) framework for learned image compression. It formulates the rate-distortion optimization in lossy image compression when using INN with quantization, which differentiates from using INN for generative modelling. Generally speaking, A-INN can be used as the theoretical foundation for any INN based lossy compression method. Based on this formulation, A-INN with a progressive denoising module (PDM) is developed to effectively reduce the quantization noise in the decoding. Moreover, a Cascaded Feature Recovery Module (CFRM) is designed to learn high-dimensional feature recovery from low-dimensional ones to further reduce the noise in feature channel compression. In addition, a Frequency-enhanced Decomposition and Synthesis Module (FDSM) is developed by explicitly enhancing the high-frequency components in an image to address the loss of high-frequency information inherent in neural network based image compression. Extensive experiments demonstrate that the proposed A-INN outperforms the existing learned image compression methods.

eess.IV↗

arXiv2024

Highly Accurate Robot Calibration Using Adaptive and Momental Bound with Decoupled Weight Decay

Within the context of intelligent manufacturing, industrial robots have a pivotal function. Nonetheless, extended operational periods cause a decline in their absolute positioning accuracy, preventing them from meeting high precision. To address this issue, this paper presents a novel robot algorithm that combines an adaptive and momental bound algorithm with decoupled weight decay (AdaModW), which has three-fold ideas: a) adopting an adaptive moment estimation (Adam) algorithm to achieve a high convergence rate, b) introducing a hyperparameter into the Adam algorithm to define the length of memory, effectively addressing the issue of the abnormal learning rate, and c) interpolating a weight decay coefficient to improve its generalization. Numerous experiments on an HRS-JR680 industrial robot show that the presented algorithm significantly outperforms state-of-the-art algorithms in robot calibration performance. Thus, in light of its reliability, this algorithm provides an efficient way to address robot calibration concerns.

cs.RO↗