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Protein family design emerges as a promising alternative by combining the advantages of de novo protein design and mutation-based directed evolution.In this paper, we propose ProfileBFN, the Profile Bayesian Flow Networks, for specifically generative modeling of protein families. ProfileBFN extends the discrete Bayesian Flow Network from an MSA profile perspective, which can be trained on single protein sequences by regarding it as a degenerate profile, thereby achieving efficient protein family design by avoiding large-scale MSA data construction and training. Empirical results show that ProfileBFN has a profound understanding of proteins. When generating diverse and novel family proteins, it can accurately capture the structural characteristics of the family. The enzyme produced by this method is more likely than the previous approach to have the corresponding function, offering better odds of generating diverse proteins with the desired functionality.

Network-wide traffic flow, which captures dynamic traffic volume on each link of a general network, is fundamental to smart mobility applications. However, the observed traffic flow from sensors is usually limited across the entire network due to the associated high installation and maintenance costs. To address this issue, existing research uses various supplementary data sources to compensate for insufficient sensor coverage and estimate the unobserved traffic flow. Although these studies have shown promising results, the inconsistent availability and quality of supplementary data across cities make their methods typically face a trade-off challenge between accuracy and generality. In this research, we first time advocate using the Global Open Multi-Source (GOMS) data within an advanced deep learning framework to break the trade-off. The GOMS data primarily encompass geographical and demographic information, including road topology, building footprints, and population density, which can be consistently collected across cities. More importantly, these GOMS data are either causes or consequences of transportation activities, thereby creating opportunities for accurate network-wide flow estimation. Furthermore, we use map images to represent GOMS data, instead of traditional tabular formats, to capture richer and more comprehensive geographical and demographic information. To address multi-source data fusion, we develop an attention-based graph neural network that effectively extracts and synthesizes information from GOMS maps while simultaneously capturing spatiotemporal traffic dynamics from observed traffic data. A large-scale case study across 15 cities in Europe and North America was conducted. The results demonstrate stable and satisfactory estimation accuracy across these cities, which suggests that the trade-off challenge can be successfully addressed using our approach.

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More recently, Bayesian Flow Networks were introduced to aggregate noisy latent variables, resulting in a variance-reduced parameter space that has been shown to be advantageous for modeling Euclidean data distributions with structural constraints (Song et al., 2023). Inspired by this, we seek to unlock its potential for modeling variables located in non-Euclidean manifolds e.g. those within crystal structures, by overcoming challenging theoretical issues. We introduce CrysBFN, a novel crystal generation method by proposing a periodic Bayesian flow, which essentially differs from the original Gaussian-based BFN by exhibiting non-monotonic entropy dynamics. To successfully realize the concept of periodic Bayesian flow, CrysBFN integrates a new entropy conditioning mechanism and empirically demonstrates its significance compared to time-conditioning. Extensive experiments over both crystal ab initio generation and crystal structure prediction tasks demonstrate the superiority of CrysBFN, which consistently achieves new state-of-the-art on all benchmarks. Surprisingly, we found that CrysBFN enjoys a significant improvement in sampling efficiency, e.g., ~100x speedup 10 v.s. 2000 steps network forwards) compared with previous diffusion-based methods on MP-20 dataset. Code is available at https://github.com/wu-han-lin/CrysBFN., Comment: Accepted to ICLR25

In various applications, the potential outcome of a unit may be influenced by the treatments received by other units, a phenomenon known as interference, as well as by prior treatments, referred to as carryover effects. These phenomena violate the stable unit treatment value assumption and pose significant challenges in causal inference. To address these complexities, we propose a minimax optimal experimental design that simultaneously accounts for both spillover and carryover effects, enhancing the precision of estimates for direct and spillover effects. This method is particularly applicable to multi-unit experiments, reducing sample size requirements and experimental costs. We also investigate the asymptotic properties of the Horvitz--Thompson estimators of direct and spillover effects, demonstrating their consistency and asymptotic normality under the minimax optimal design. To facilitate valid inferences, we propose conservative variance estimators. Furthermore, we tackle the challenges associated with potential misspecifications in the order of carryover effects. Our approach is validated by comprehensive numerical studies that demonstrate superior performance compared to existing experimental designs.

Urban time series, such as mobility flows, energy consumption, and pollution records, encapsulate complex urban dynamics and structures. However, data collection in each city is impeded by technical challenges such as budget limitations and sensor failures, necessitating effective data imputation techniques that can enhance data quality and reliability. Existing imputation models, categorized into learning-based and analytics-based paradigms, grapple with the trade-off between capacity and generalizability. Collaborative learning to reconstruct data across multiple cities holds the promise of breaking this trade-off. Nevertheless, urban data's inherent irregularity and heterogeneity issues exacerbate challenges of knowledge sharing and collaboration across cities. To address these limitations, we propose a novel collaborative imputation paradigm leveraging meta-learned implicit neural representations (INRs). INRs offer a continuous mapping from domain coordinates to target values, integrating the strengths of both paradigms. By imposing embedding theory, we first employ continuous parameterization to handle irregularity and reconstruct the dynamical system. We then introduce a cross-city collaborative learning scheme through model-agnostic meta learning, incorporating hierarchical modulation and normalization techniques to accommodate multiscale representations and reduce variance in response to heterogeneity. Extensive experiments on a diverse urban dataset from 20 global cities demonstrate our model's superior imputation performance and generalizability, underscoring the effectiveness of collaborative imputation in resource-constrained settings.

Crash frequency modelling analyzes the impact of factors like traffic volume, road geometry, and environmental conditions on crash occurrences. Inaccurate predictions can distort our understanding of these factors, leading to misguided policies and wasted resources, which jeopardize traffic safety. A key challenge in crash frequency modelling is the prevalence of excessive zero observations, caused by underreporting, the low probability of crashes, and high data collection costs. These zero observations often reduce model accuracy and introduce bias, complicating safety decision making. While existing approaches, such as statistical methods, data aggregation, and resampling, attempt to address this issue, they either rely on restrictive assumptions or result in significant information loss, distorting crash data. To overcome these limitations, we propose a hybrid VAE-Diffusion neural network, designed to reduce zero observations and handle the complexities of multi-type tabular crash data (count, ordinal, nominal, and real-valued variables). We assess the synthetic data quality generated by this model through metrics like similarity, accuracy, diversity, and structural consistency, and compare its predictive performance against traditional statistical models. Our findings demonstrate that the hybrid VAE-Diffusion model outperforms baseline models across all metrics, offering a more effective approach to augmenting crash data and improving the accuracy of crash frequency predictions. This study highlights the potential of synthetic data to enhance traffic safety by improving crash frequency modelling and informing better policy decisions.

Active reconfigurable intelligent surface (A-RIS) aided integrated sensing and communications (ISAC) system has been considered as a promising paradigm to improve spectrum efficiency. However, massive energy-hungry radio frequency (RF) chains hinder its large-scale deployment. To address this issue, an A-RIS-aided ISAC system with antenna selection (AS) is proposed in this work, where a target is sensed while multiple communication users are served with specifically selected antennas. Specifically, a cuckoo search-based scheme is first utilized to select the antennas associated with high-gain channels. Subsequently, with the properly selected antennas, the weighted sum-rate (WSR) of the system is optimized under the condition of radar probing power level, power budget for the A-RIS and transmitter. To solve the highly non-convex optimization problem, we develop an efficient algorithm based on weighted minimum mean square error (WMMSE) and fractional programming (FP). Simulation results show that the proposed AS scheme and the algorithm are effective, which reduce the number of RF chains without significant performance degradation.

The residual queue during a given study period (e.g., peak hour) is an important feature that should be considered when solving a traffic assignment problem under equilibrium for strategic traffic planning. Although studies have focused extensively on static or quasi-dynamic traffic assignment models considering the residual queue, they have failed to capture the situation wherein the equilibrium link flow passing through the link is less than the link physical capacity under congested conditions. To address this critical issue, we introduce a novel static traffic assignment model that explicitly incorporates the residual queue and queue-dependent link capacity. The proposed model ensures that equilibrium link flows remain within the physical capacity bounds, yielding estimations more aligned with data observed by traffic detectors, especially in oversaturated scenarios. A generalized link cost function considering queue-dependent capacity, with an additional queuing delay term is proposed. The queuing delay term represents the added travel cost under congestion, offering a framework wherein conventional static models, both with and without physical capacity constraints, become special cases of our model. Our study rigorously analyzes the mathematical properties of the new model, establishing the theoretical uniqueness of solutions for link flow and residual queue under certain conditions. We also introduce a gradient projection-based alternating minimization algorithm tailored for the proposed model. Numerical examples are conducted to demonstrate the superiority and merit of the proposed model and solution algorithm.

Assembling increasingly larger-scale defect-free optical tweezer-trapped atom arrays is essential for quantum computation and quantum simulations based on atoms. Here, we propose an AI-enabled, rapid, constant-time-overhead rearrangement protocol, and we experimentally assemble defect-free 2D and 3D atom arrays with up to 2024 atoms with a constant time cost of 60 ms. The AI model calculates the holograms for real-time atom rearrangement. With precise controls over both position and phase, a high-speed spatial light modulator moves all the atoms simultaneously. This protocol can be readily used to generate defect-free arrays of tens of thousands of atoms with current technologies, and become a useful toolbox for quantum error correction.

Three-dimensional (3D) understanding of objects and scenes play a key role in humans' ability to interact with the world and has been an active area of research in computer vision, graphics, and robotics. Large scale synthetic and object-centric 3D datasets have shown to be effective in training models that have 3D understanding of objects. However, applying a similar approach to real-world objects and scenes is difficult due to a lack of large-scale data. Videos are a potential source for real-world 3D data, but finding diverse yet corresponding views of the same content has shown to be difficult at scale. Furthermore, standard videos come with fixed viewpoints, determined at the time of capture. This restricts the ability to access scenes from a variety of more diverse and potentially useful perspectives. We argue that large scale 360 videos can address these limitations to provide: scalable corresponding frames from diverse views. In this paper, we introduce 360-1M, a 360 video dataset, and a process for efficiently finding corresponding frames from diverse viewpoints at scale. We train our diffusion-based model, Odin, on 360-1M. Empowered by the largest real-world, multi-view dataset to date, Odin is able to freely generate novel views of real-world scenes. Unlike previous methods, Odin can move the camera through the environment, enabling the model to infer the geometry and layout of the scene. Additionally, we show improved performance on standard novel view synthesis and 3D reconstruction benchmarks., Comment: NeurIPS 2024. For project page, see https://mattwallingford.github.io/ODIN

The recent surge of interest in comprehensive multimodal models has necessitated the unification of diverse modalities. However, the unification suffers from disparate methodologies. Continuous visual generation necessitates the full-sequence diffusion-based approach, despite its divergence from the autoregressive modeling in the text domain. We posit that autoregressive modeling, i.e., predicting the future based on past deterministic experience, remains crucial in developing both a visual generation model and a potential unified multimodal model. In this paper, we explore an interpolation between the autoregressive modeling and full-parameters diffusion to model visual information. At its core, we present ACDiT, an Autoregressive blockwise Conditional Diffusion Transformer, where the block size of diffusion, i.e., the size of autoregressive units, can be flexibly adjusted to interpolate between token-wise autoregression and full-sequence diffusion. ACDiT is easy to implement, as simple as creating a Skip-Causal Attention Mask (SCAM) during training. During inference, the process iterates between diffusion denoising and autoregressive decoding that can make full use of KV-Cache. We verify the effectiveness of ACDiT on image and video generation tasks. We also demonstrate that benefitted from autoregressive modeling, ACDiT can be seamlessly used in visual understanding tasks despite being trained on the diffusion objective. The analysis of the trade-off between autoregressive modeling and diffusion demonstrates the potential of ACDiT to be used in long-horizon visual generation tasks. These strengths make it promising as the backbone of future unified models.

We propose an efficient radiance field rendering algorithm that incorporates a rasterization process on sparse voxels without neural networks or 3D Gaussians. There are two key contributions coupled with the proposed system. The first is to render sparse voxels in the correct depth order along pixel rays by using dynamic Morton ordering. This avoids the well-known popping artifact found in Gaussian splatting. Second, we adaptively fit sparse voxels to different levels of detail within scenes, faithfully reproducing scene details while achieving high rendering frame rates. Our method improves the previous neural-free voxel grid representation by over 4db PSNR and more than 10x rendering FPS speedup, achieving state-of-the-art comparable novel-view synthesis results. Additionally, our neural-free sparse voxels are seamlessly compatible with grid-based 3D processing algorithms. We achieve promising mesh reconstruction accuracy by integrating TSDF-Fusion and Marching Cubes into our sparse grid system., Comment: Code release in progress

Artificial Intelligence (AI) has apparently become one of the most important techniques discovered by humans in history while the human brain is widely recognized as one of the most complex systems in the universe. One fundamental critical question which would affect human sustainability remains open: Will artificial intelligence (AI) evolve to surpass human intelligence in the future? This paper shows that in theory new AI twins with fresh cellular level of AI techniques for neuroscience could approximate the brain and its functioning systems (e.g. perception and cognition functions) with any expected small error and AI without restrictions could surpass human intelligence with probability one in the end. This paper indirectly proves the validity of the conjecture made by Frank Rosenblatt 70 years ago about the potential capabilities of AI, especially in the realm of artificial neural networks. Intelligence is just one of fortuitous but sophisticated creations of the nature which has not been fully discovered. Like mathematics and physics, with no restrictions artificial intelligence would lead to a new subject with its self-contained systems and principles. We anticipate that this paper opens new doors for 1) AI twins and other AI techniques to be used in cellular level of efficient neuroscience dynamic analysis, functioning analysis of the brain and brain illness solutions; 2) new worldwide collaborative scheme for interdisciplinary teams concurrently working on and modelling different types of neurons and synapses and different level of functioning subsystems of the brain with AI techniques; 3) development of low energy of AI techniques with the aid of fundamental neuroscience properties; and 4) new controllable, explainable and safe AI techniques with reasoning capabilities of discovering principles in nature., Comment: Accepted by journal Neurocomputing

Ubiquitous mobile devices have catalyzed the development of vehicle crowd sensing (VCS). In particular, vehicle sensing systems show great potential in the flexible acquisition of spatio-temporal urban data through built-in sensors under diverse sensing scenarios. However, vehicle systems often exhibit biased coverage due to the heterogeneous nature of trip requests and routes. To achieve a high sensing coverage, a critical challenge lies in optimally relocating vehicles to minimize the divergence between vehicle distributions and target sensing distributions. Conventional approaches typically employ a two-stage predict-then-optimize (PTO) process: first predicting real-time vehicle distributions and subsequently generating an optimal relocation strategy based on the predictions. However, this approach can lead to suboptimal decision-making due to the propagation of errors from upstream prediction. To this end, we develop an end-to-end Smart Predict-then-Optimize (SPO) framework by integrating optimization into prediction within the deep learning architecture, and the entire framework is trained by minimizing the task-specific matching divergence rather than the upstream prediction error. Methodologically, we formulate the vehicle relocation problem by quadratic programming (QP) and incorporate a novel unrolling approach based on the Alternating Direction Method of Multipliers (ADMM) within the SPO framework to compute gradients of the QP layer, facilitating backpropagation and gradient-based optimization for end-to-end learning. The effectiveness of the proposed framework is validated by real-world taxi datasets in Hong Kong. Utilizing the alternating differentiation method, the general SPO framework presents a novel concept of addressing decision-making problems with uncertainty, demonstrating significant potential for advancing applications in intelligent transportation systems., Comment: 31 pages, 12 figures

In the context of precision medicine, covariate-adjusted response-adaptive randomization (CARA) has garnered much attention from both academia and industry due to its benefits in providing ethical and tailored treatment assignments based on patients' profiles while still preserving favorable statistical properties. Recent years have seen substantial progress in understanding the inference for various adaptive experimental designs. In particular, research has focused on two important perspectives: how to obtain robust inference in the presence of model misspecification, and what the smallest variance, i.e., the efficiency bound, an estimator can achieve. Notably, Armstrong (2022) derived the asymptotic efficiency bound for any randomization procedure that assigns treatments depending on covariates and accrued responses, thus including CARA, among others. However, to the best of our knowledge, no existing literature has addressed whether and how the asymptotic efficiency bound can be achieved under CARA. In this paper, by connecting two strands of literature on adaptive randomization, namely robust inference and efficiency bound, we provide a definitive answer to this question for an important practical scenario where only discrete covariates are observed and used to form stratification. We consider a specific type of CARA, i.e., a stratified version of doubly-adaptive biased coin design, and prove that the stratified difference-in-means estimator achieves Armstrong (2022)'s efficiency bound, with possible ethical constraints on treatment assignments. Our work provides new insights and demonstrates the potential for more research regarding the design and analysis of CARA that maximizes efficiency while adhering to ethical considerations. Future studies could explore how to achieve the asymptotic efficiency bound for general CARA with continuous covariates, which remains an open question.

Structure-based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this end, we leverage a continuous and differentiable space derived through Bayesian inference, presenting Molecule Joint Optimization (MolJO), the first gradient-based SBMO framework that facilitates joint guidance signals across different modalities while preserving SE(3)-equivariance. We introduce a novel backward correction strategy that optimizes within a sliding window of the past histories, allowing for a seamless trade-off between explore-and-exploit during optimization. Our proposed MolJO achieves state-of-the-art performance on CrossDocked2020 benchmark (Success Rate 51.3% , Vina Dock -9.05 and SA 0.78), more than 4x improvement in Success Rate compared to the gradient-based counterpart, and 2x "Me-Better" Ratio as much as 3D baselines. Furthermore, we extend MolJO to a wide range of optimization settings, including multi-objective optimization and challenging tasks in drug design such as R-group optimization and scaffold hopping, further underscoring its versatility and potential., Comment: 27 pages, 17 figures

In recent years, the programming capabilities of large language models (LLMs) have garnered significant attention. Fuzz testing, a highly effective technique, plays a key role in enhancing software reliability and detecting vulnerabilities. However, traditional fuzz testing tools rely on manually crafted fuzz drivers, which can limit both testing efficiency and effectiveness. To address this challenge, we propose an automated fuzz testing method driven by a code knowledge graph and powered by an LLM-based intelligent agent system, referred to as CKGFuzzer. We approach fuzz driver creation as a code generation task, leveraging the knowledge graph of the code repository to automate the generation process within the fuzzing loop, while continuously refining both the fuzz driver and input seeds. The code knowledge graph is constructed through interprocedural program analysis, where each node in the graph represents a code entity, such as a function or a file. The knowledge graph-enhanced CKGFuzzer not only effectively resolves compilation errors in fuzz drivers and generates input seeds tailored to specific API usage scenarios, but also analyzes fuzz driver crash reports, assisting developers in improving code quality. By querying the knowledge graph of the code repository and learning from API usage scenarios, we can better identify testing targets and understand the specific purpose of each fuzz driver. We evaluated our approach using eight open-source software projects. The experimental results indicate that CKGFuzzer achieved an average improvement of 8.73% in code coverage compared to state-of-the-art techniques. Additionally, CKGFuzzer reduced the manual review workload in crash case analysis by 84.4% and successfully detected 11 real bugs (including nine previously unreported bugs) across the tested libraries., Comment: 12 pages, 3 figures

Analogical reasoning, particularly in multimodal contexts, is the foundation of human perception and creativity. Multimodal Large Language Model (MLLM) has recently sparked considerable discussion due to its emergent capabilities. In this paper, we delve into the multimodal analogical reasoning capability of MLLM. Specifically, we explore two facets: \textit{MLLM as an explainer} and \textit{MLLM as a predictor}. In \textit{MLLM as an explainer}, we primarily focus on whether MLLM can deeply comprehend multimodal analogical reasoning problems. We propose a unified prompt template and a method for harnessing the comprehension capabilities of MLLM to augment existing models. In \textit{MLLM as a predictor}, we aim to determine whether MLLM can directly solve multimodal analogical reasoning problems. The experiments show that our approach outperforms existing methods on popular datasets, providing preliminary evidence for the analogical reasoning capability of MLLM.

Self-supervised learning (SSL) has rapidly advanced in recent years, approaching the performance of its supervised counterparts through the extraction of representations from unlabeled data. However, dimensional collapse, where a few large eigenvalues dominate the eigenspace, poses a significant obstacle for SSL. When dimensional collapse occurs on features (e.g. hidden features and representations), it prevents features from representing the full information of the data; when dimensional collapse occurs on weight matrices, their filters are self-related and redundant, limiting their expressive power. Existing studies have predominantly concentrated on the dimensional collapse of representations, neglecting whether this can sufficiently prevent the dimensional collapse of the weight matrices and hidden features. To this end, we first time propose a mitigation approach employing orthogonal regularization (OR) across the encoder, targeting both convolutional and linear layers during pretraining. OR promotes orthogonality within weight matrices, thus safeguarding against the dimensional collapse of weight matrices, hidden features, and representations. Our empirical investigations demonstrate that OR significantly enhances the performance of SSL methods across diverse benchmarks, yielding consistent gains with both CNNs and Transformer-based architectures., Comment: accepted by NeurIPS 2024 as a poster

Multi-View Representation Learning (MVRL) aims to learn a unified representation of an object from multi-view data. Deep Canonical Correlation Analysis (DCCA) and its variants share simple formulations and demonstrate state-of-the-art performance. However, with extensive experiments, we observe the issue of model collapse, {\em i.e.}, the performance of DCCA-based methods will drop drastically when training proceeds. The model collapse issue could significantly hinder the wide adoption of DCCA-based methods because it is challenging to decide when to early stop. To this end, we develop NR-DCCA, which is equipped with a novel noise regularization approach to prevent model collapse. Theoretical analysis shows that the Correlation Invariant Property is the key to preventing model collapse, and our noise regularization forces the neural network to possess such a property. A framework to construct synthetic data with different common and complementary information is also developed to compare MVRL methods comprehensively. The developed NR-DCCA outperforms baselines stably and consistently in both synthetic and real-world datasets, and the proposed noise regularization approach can also be generalized to other DCCA-based methods such as DGCCA., Comment: Accepted by NeurIPS 2024 as a poster

Synthetic data augmentation via large language models (LLMs) allows researchers to leverage additional training data, thus enhancing the performance of downstream tasks, especially when real-world data is scarce. However, the generated data can deviate from the real-world data, and this misalignment can bring deficient outcomes while applying the trained model to applications. Therefore, we proposed efficient weighted-loss approaches to align synthetic data with real-world distribution by emphasizing high-quality and diversified data generated by LLMs with using merely a little real-world data. We empirically assessed the effectiveness of our method on multiple text classification tasks, and the results showed leveraging our approaches on a BERT-level model robustly outperformed standard cross-entropy and other data weighting approaches, providing potential solutions to effectively leveraging synthetic data from any suitable data generator for model training., Comment: 12 pages, 7 figures

Vision language models (VLMs) have demonstrated impressive performance across a wide range of downstream tasks. However, their proficiency in spatial reasoning remains limited, despite its crucial role in tasks involving navigation and interaction with physical environments. Specifically, most of these tasks rely on the core spatial reasoning capabilities in two-dimensional (2D) environments, and our evaluation reveals that state-of-the-art VLMs frequently generate implausible and incorrect responses to composite spatial reasoning problems, including simple pathfinding tasks that humans can solve effortlessly at a glance. To address this, we explore an effective approach to enhance 2D spatial reasoning within VLMs by training the model solely on basic spatial capabilities. We begin by disentangling the key components of 2D spatial reasoning: direction comprehension, distance estimation, and localization. Our central hypothesis is that mastering these basic spatial capabilities can significantly enhance a model's performance on composite spatial tasks requiring advanced spatial understanding and combinatorial problem-solving, with generalized improvements in visual-spatial tasks. To investigate this hypothesis, we introduce Sparkle, a framework that fine-tunes VLMs on these three basic spatial capabilities by synthetic data generation and targeted supervision to form an instruction dataset for each capability. Our experiments demonstrate that VLMs fine-tuned with Sparkle achieve significant performance gains, not only in the basic tasks themselves but also in generalizing to composite and out-of-distribution spatial reasoning tasks. These findings underscore the effectiveness of mastering basic spatial capabilities in enhancing composite spatial problem-solving, offering insights into systematic strategies for improving VLMs' spatial reasoning capabilities.

Bus holding control is a widely-adopted strategy for maintaining stability and improving the operational efficiency of bus systems. Traditional model-based methods often face challenges with the low accuracy of bus state prediction and passenger demand estimation. In contrast, Reinforcement Learning (RL), as a data-driven approach, has demonstrated great potential in formulating bus holding strategies. RL determines the optimal control strategies in order to maximize the cumulative reward, which reflects the overall control goals. However, translating sparse and delayed control goals in real-world tasks into dense and real-time rewards for RL is challenging, normally requiring extensive manual trial-and-error. In view of this, this study introduces an automatic reward generation paradigm by leveraging the in-context learning and reasoning capabilities of Large Language Models (LLMs). This new paradigm, termed the LLM-enhanced RL, comprises several LLM-based modules: reward initializer, reward modifier, performance analyzer, and reward refiner. These modules cooperate to initialize and iteratively improve the reward function according to the feedback from training and test results for the specified RL-based task. Ineffective reward functions generated by the LLM are filtered out to ensure the stable evolution of the RL agents' performance over iterations. To evaluate the feasibility of the proposed LLM-enhanced RL paradigm, it is applied to various bus holding control scenarios, including a synthetic single-line system and a real-world multi-line system. The results demonstrate the superiority and robustness of the proposed paradigm compared to vanilla RL strategies, the LLM-based controller, and conventional space headway-based feedback control. This study sheds light on the great potential of utilizing LLMs in various smart mobility applications., Comment: 41 pages, 15 figures

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can learn meaningful data representations that enhance predictive tasks, we explore the potential for developing a unified generative model in the molecular domain that effectively addresses both molecular generation and property prediction tasks. However, the integration of these tasks is challenging due to inherent inconsistencies, making simple multi-task learning ineffective. To address this, we propose UniGEM, the first unified model to successfully integrate molecular generation and property prediction, delivering superior performance in both tasks. Our key innovation lies in a novel two-phase generative process, where predictive tasks are activated in the later stages, after the molecular scaffold is formed. We further enhance task balance through innovative training strategies. Rigorous theoretical analysis and comprehensive experiments demonstrate our significant improvements in both tasks. The principles behind UniGEM hold promise for broader applications, including natural language processing and computer vision., Comment: 11 pages, 5 figures

This study explores the role of information entropy in understanding nuclear density distributions, including both stable configurations and non-traditional structures such as neutron halos and $\alpha$-clustering. By quantifying the uncertainty and disorder inherent in nucleon distributions in nuclear many-body systems, information entropy provides a macroscopic measure of the physical properties of the system. A more dispersed and disordered density distribution results in a higher value of information entropy. This intrinsic relationship between information entropy and system complexity allows us to quantify uncertainty and disorder in nuclear structures by analyzing various geometric parameters such as nuclear radius, diffuseness, neutron skin, and cluster structural features., Comment: 10 pages, 4 figures

In recent years, Large Language Models (LLMs) have gained widespread use, raising concerns about their security. Traditional jailbreak attacks, which often rely on the model internal information or have limitations when exploring the unsafe behavior of the victim model, limiting their reducing their general applicability. In this paper, we introduce PathSeeker, a novel black-box jailbreak method, which is inspired by the game of rats escaping a maze. We think that each LLM has its unique "security maze", and attackers attempt to find the exit learning from the received feedback and their accumulated experience to compromise the target LLM's security defences. Our approach leverages multi-agent reinforcement learning, where smaller models collaborate to guide the main LLM in performing mutation operations to achieve the attack objectives. By progressively modifying inputs based on the model's feedback, our system induces richer, harmful responses. During our manual attempts to perform jailbreak attacks, we found that the vocabulary of the response of the target model gradually became richer and eventually produced harmful responses. Based on the observation, we also introduce a reward mechanism that exploits the expansion of vocabulary richness in LLM responses to weaken security constraints. Our method outperforms five state-of-the-art attack techniques when tested across 13 commercial and open-source LLMs, achieving high attack success rates, especially in strongly aligned commercial models like GPT-4o-mini, Claude-3.5, and GLM-4-air with strong safety alignment. This study aims to improve the understanding of LLM security vulnerabilities and we hope that this sturdy can contribute to the development of more robust defenses., Comment: update the abstract and cite a new related work

Randomized clinical trials are the gold standard for analyzing treatment effects, but high costs and ethical concerns can limit recruitment, potentially leading to invalid inferences. Incorporating external trial data with similar characteristics into the analysis using transfer learning appears promising for addressing these issues. In this paper, we present a formal framework for applying transfer learning to the analysis of clinical trials, considering three key perspectives: transfer algorithm, theoretical foundation, and inference method. For the algorithm, we adopt a parameter-based transfer learning approach to enhance the lasso-adjusted stratum-specific estimator developed for estimating treatment effects. A key component in constructing the transfer learning estimator is deriving the regression coefficient estimates within each stratum, accounting for the bias between source and target data. To provide a theoretical foundation, we derive the $l_1$ convergence rate for the estimated regression coefficients and establish the asymptotic normality of the transfer learning estimator. Our results show that when external trial data resembles current trial data, the sample size requirements can be reduced compared to using only the current trial data. Finally, we propose a consistent nonparametric variance estimator to facilitate inference. Numerical studies demonstrate the effectiveness and robustness of our proposed estimator across various scenarios.