Ming Xu

Liang Gao, Huazhu Fu, Li Li et al.

Federated learning (FL) allows multiple clients to collectively train a high-performance global model without sharing their private data. However, the key challenge in federated learning is that the clients have significant statistical heterogeneity among their local data distributions, which would cause inconsistent optimized local models on the client-side. To address this fundamental dilemma, we propose a novel federated learning algorithm with local drift decoupling and correction (FedDC). Our FedDC only introduces lightweight modifications in the local training phase, in which each client utilizes an auxiliary local drift variable to track the gap between the local model parameter and the global model parameters. The key idea of FedDC is to utilize this learned local drift variable to bridge the gap, i.e., conducting consistency in parameter-level. The experiment results and analysis demonstrate that FedDC yields expediting convergence and better performance on various image classification tasks, robust in partial participation settings, non-iid data, and heterogeneous clients.

Ming Xu, Iman Shames

In this article, we establish the global convergence properties of the FilterDDP algorithm, which extends the discrete-time differential dynamic programming (DDP) algorithm of Mayne and Jacobson [\emph{International Journal of Control}, 3, (1966), pp. 85-95] to handle nonlinear constraints over states and controls, in addition to the dynamics. FilterDDP adopts a line-search filter procedure for step acceptance. However, instead of a damped Newton step applied in the general nonlinear programming setting, the computation of a trial point involves applying a backward recursion and a forward simulation. We establish the global convergence of FilterDDP by showing that for a subset of constrained optimal control problems, the this backward-forward procedure satisfies the same properties as a Newton step for the purpose of establishing global convergence of a line-search filter method, following the analysis of Wächter and Biegler [\emph{SIAM Journal on Optimization}, 16 (2005), pp. 1-31].

Ahmad Khaliq, Ming Xu, Stephen Hausler et al.

Visual Place Recognition (VPR) is a crucial component of many visual localization pipelines for embodied agents. VPR is often formulated as an image retrieval task aimed at jointly learning local features and an aggregation method. The current state-of-the-art VPR methods rely on VLAD aggregation, which can be trained to learn a weighted contribution of features through their soft assignment to cluster centers. However, this process has two key limitations. Firstly, the feature-to-cluster weighting does not account for over-represented repetitive structures within a cluster, e.g., shadows or window panes; this phenomenon is also referred to as the `burstiness' problem, classically solved by discounting repetitive features before aggregation. Secondly, feature to cluster comparisons are compute-intensive for state-of-the-art image encoders with high-dimensional local features. This paper addresses these limitations by introducing VLAD-BuFF with two novel contributions: i) a self-similarity based feature discounting mechanism to learn Burst-aware features within end-to-end VPR training, and ii) Fast Feature aggregation by reducing local feature dimensions specifically through PCA-initialized learnable pre-projection. We benchmark our method on 9 public datasets, where VLAD-BuFF sets a new state of the art. Our method is able to maintain its high recall even for 12x reduced local feature dimensions, thus enabling fast feature aggregation without compromising on recall. Through additional qualitative studies, we show how our proposed weighting method effectively downweights the non-distinctive features. Source code: https://github.com/Ahmedest61/VLAD-BuFF/.

Fuhui Zhou, Yihao Li, Ming Xu et al.

Semantic communication is envisioned as a promising technique to break through the Shannon limit. However, semantic inference and semantic error correction have not been well studied. Moreover, error correction methods of existing semantic communication frameworks are inexplicable and inflexible, which limits the achievable performance. In this paper, to tackle this issue, a knowledge graph is exploited to develop semantic communication systems. Two cognitive semantic communication frameworks are proposed for the single-user and multiple-user communication scenarios. Moreover, a simple, general, and interpretable semantic alignment algorithm for semantic information detection is proposed. Furthermore, an effective semantic correction algorithm is proposed by mining the inference rule from the knowledge graph. Additionally, the pre-trained model is fine-tuned to recover semantic information. For the multi-user cognitive semantic communication system, a message recovery algorithm is proposed to distinguish messages of different users by matching the knowledge level between the source and the destination. Extensive simulation results conducted on a public dataset demonstrate that our proposed single-user and multi-user cognitive semantic communication systems are superior to benchmark communication systems in terms of the data compression rate and communication reliability. Finally, we present realistic single-user and multi-user cognitive semantic communication systems results by building a software-defined radio prototype system.

Yang Liu, Ersi Zhang, Lulu Xu et al.

Deep learning techniques have shown great potential in medical image processing, particularly through accurate and reliable image segmentation on magnetic resonance imaging (MRI) scans or computed tomography (CT) scans, which allow the localization and diagnosis of lesions. However, training these segmentation models requires a large number of manually annotated pixel-level labels, which are time-consuming and labor-intensive, in contrast to image-level labels that are easier to obtain. It is imperative to resolve this problem through weakly-supervised semantic segmentation models using image-level labels as supervision since it can significantly reduce human annotation efforts. Most of the advanced solutions exploit class activation mapping (CAM). However, the original CAMs rarely capture the precise boundaries of lesions. In this study, we propose the strategy of multi-scale inference to refine CAMs by reducing the detail loss in single-scale reasoning. For segmentation, we develop a novel model named Mixed-UNet, which has two parallel branches in the decoding phase. The results can be obtained after fusing the extracted features from two branches. We evaluate the designed Mixed-UNet against several prevalent deep learning-based segmentation approaches on our dataset collected from the local hospital and public datasets. The validation results demonstrate that our model surpasses available methods under the same supervision level in the segmentation of various lesions from brain imaging.

Muhammad Hassan, Haifei Guan, Aikaterini Melliou et al.

Neural networks have been rapidly expanding in recent years, with novel strategies and applications. However, challenges such as interpretability, explainability, robustness, safety, trust, and sensibility remain unsolved in neural network technologies, despite the fact that they will unavoidably be addressed for critical applications. Attempts have been made to overcome the challenges in neural network computing by representing and embedding domain knowledge in terms of symbolic representations. Thus, the neuro-symbolic learning (NeSyL) notion emerged, which incorporates aspects of symbolic representation and bringing common sense into neural networks (NeSyL). In domains where interpretability, reasoning, and explainability are crucial, such as video and image captioning, question-answering and reasoning, health informatics, and genomics, NeSyL has shown promising outcomes. This review presents a comprehensive survey on the state-of-the-art NeSyL approaches, their principles, advances in machine and deep learning algorithms, applications such as opthalmology, and most importantly, future perspectives of this emerging field.

Krishan Rana, Ming Xu, Brendan Tidd et al.

Skill-based reinforcement learning (RL) has emerged as a promising strategy to leverage prior knowledge for accelerated robot learning. Skills are typically extracted from expert demonstrations and are embedded into a latent space from which they can be sampled as actions by a high-level RL agent. However, this skill space is expansive, and not all skills are relevant for a given robot state, making exploration difficult. Furthermore, the downstream RL agent is limited to learning structurally similar tasks to those used to construct the skill space. We firstly propose accelerating exploration in the skill space using state-conditioned generative models to directly bias the high-level agent towards only sampling skills relevant to a given state based on prior experience. Next, we propose a low-level residual policy for fine-grained skill adaptation enabling downstream RL agents to adapt to unseen task variations. Finally, we validate our approach across four challenging manipulation tasks that differ from those used to build the skill space, demonstrating our ability to learn across task variations while significantly accelerating exploration, outperforming prior works. Code and videos are available on our project website: https://krishanrana.github.io/reskill.

Zhicheng Du, Chenyao Jiang, Xi Yuan et al.

The timely identification of mental disorders in adolescents is a global public health challenge.Single factor is difficult to detect the abnormality due to its complex and subtle nature. Additionally, the generalized multimodal Computer-Aided Screening (CAS) systems with interactive robots for adolescent mental disorders are not available. Here, we design an android application with mini-games and chat recording deployed in a portable robot to screen 3,783 middle school students and construct the multimodal screening dataset, including facial images, physiological signs, voice recordings, and textual transcripts.We develop a model called GAME (Generalized Model with Attention and Multimodal EmbraceNet) with novel attention mechanism that integrates cross-modal features into the model. GAME evaluates adolescent mental conditions with high accuracy (73.34%-92.77%) and F1-Score (71.32%-91.06%).We find each modality contributes dynamically to the mental disorders screening and comorbidities among various mental disorders, indicating the feasibility of explainable model. This study provides a system capable of acquiring multimodal information and constructs a generalized multimodal integration algorithm with novel attention mechanisms for the early screening of adolescent mental disorders.

Stephen Hausler, Ming Xu, Sourav Garg et al.

6-DoF visual localization systems utilize principled approaches rooted in 3D geometry to perform accurate camera pose estimation of images to a map. Current techniques use hierarchical pipelines and learned 2D feature extractors to improve scalability and increase performance. However, despite gains in typical recall@0.25m type metrics, these systems still have limited utility for real-world applications like autonomous vehicles because of their `worst' areas of performance - the locations where they provide insufficient recall at a certain required error tolerance. Here we investigate the utility of using `place specific configurations', where a map is segmented into a number of places, each with its own configuration for modulating the pose estimation step, in this case selecting a camera within a multi-camera system. On the Ford AV benchmark dataset, we demonstrate substantially improved worst-case localization performance compared to using off-the-shelf pipelines - minimizing the percentage of the dataset which has low recall at a certain error tolerance, as well as improved overall localization performance. Our proposed approach is particularly applicable to the crowdsharing model of autonomous vehicle deployment, where a fleet of AVs are regularly traversing a known route.

Ming Xu, Sourav Garg, Michael Milford et al.

This paper addresses learning end-to-end models for time series data that include a temporal alignment step via dynamic time warping (DTW). Existing approaches to differentiable DTW either differentiate through a fixed warping path or apply a differentiable relaxation to the min operator found in the recursive steps used to solve the DTW problem. We instead propose a DTW layer based around bi-level optimisation and deep declarative networks, which we name DecDTW. By formulating DTW as a continuous, inequality constrained optimisation problem, we can compute gradients for the solution of the optimal alignment (with respect to the underlying time series) using implicit differentiation. An interesting byproduct of this formulation is that DecDTW outputs the optimal warping path between two time series as opposed to a soft approximation, recoverable from Soft-DTW. We show that this property is particularly useful for applications where downstream loss functions are defined on the optimal alignment path itself. This naturally occurs, for instance, when learning to improve the accuracy of predicted alignments against ground truth alignments. We evaluate DecDTW on two such applications, namely the audio-to-score alignment task in music information retrieval and the visual place recognition task in robotics, demonstrating state-of-the-art results in both.

Rui Qiu, Ming Xu, Yuyao Yan et al.

Although deep-learning based methods for monocular pedestrian detection have made great progress, they are still vulnerable to heavy occlusions. Using multi-view information fusion is a potential solution but has limited applications, due to the lack of annotated training samples in existing multi-view datasets, which increases the risk of overfitting. To address this problem, a data augmentation method is proposed to randomly generate 3D cylinder occlusions, on the ground plane, which are of the average size of pedestrians and projected to multiple views, to relieve the impact of overfitting in the training. Moreover, the feature map of each view is projected to multiple parallel planes at different heights, by using homographies, which allows the CNNs to fully utilize the features across the height of each pedestrian to infer the locations of pedestrians on the ground plane. The proposed 3DROM method has a greatly improved performance in comparison with the state-of-the-art deep-learning based methods for multi-view pedestrian detection.

Ming Xu, Qiang Ai, Ruimin Li et al.

Real-time what-if traffic prediction is crucial for decision making in intelligent traffic management and control. Although current deep learning methods demonstrate significant advantages in traffic prediction, they are powerless in what-if traffic prediction due to their nature of correla-tion-based. Here, we present a simple deep learning framework called TraffNet that learns the mechanisms of traffic generation for what-if pre-diction from vehicle trajectory data. First, we use a heterogeneous graph to represent the road network, allowing the model to incorporate causal features of traffic flows, such as Origin-Destination (OD) demands and routes. Next, we propose a method for learning segment representations, which models the process of assigning OD demands onto the road network. The learned segment represen-tations effectively encapsulate the intricate causes of traffic generation, facilitating downstream what-if traffic prediction. Finally, we conduct experiments on synthetic datasets to evaluate the effectiveness of TraffNet. The code and datasets of TraffNet is available at https://github.com/iCityLab/TraffNet.

Connor Malone, Sourav Garg, Ming Xu et al.

Road segmentation in challenging domains, such as night, snow or rain, is a difficult task. Most current approaches boost performance using fine-tuning, domain adaptation, style transfer, or by referencing previously acquired imagery. These approaches share one or more of three significant limitations: a reliance on large amounts of annotated training data that can be costly to obtain, both anticipation of and training data from the type of environmental conditions expected at inference time, and/or imagery captured from a previous visit to the location. In this research, we remove these restrictions by improving road segmentation based on similar places. We use Visual Place Recognition (VPR) to find similar but geographically distinct places, and fuse segmentations for query images and these similar place priors using a Bayesian approach and novel segmentation quality metric. Ablation studies show the need to re-evaluate notions of VPR utility for this task. We demonstrate the system achieving state-of-the-art road segmentation performance across multiple challenging condition scenarios including night time and snow, without requiring any prior training or previous access to the same geographical locations. Furthermore, we show that this method is network agnostic, improves multiple baseline techniques and is competitive against methods specialised for road prediction.

Yanpei Guo, Wenjie Qu, Linyu Wu et al.

Commercial large language models are typically deployed as black-box API services, requiring users to trust providers to execute inference correctly and report token usage honestly. We present IMMACULATE, a practical auditing framework that detects economically motivated deviations-such as model substitution, quantization abuse, and token overbilling-without trusted hardware or access to model internals. IMMACULATE selectively audits a small fraction of requests using verifiable computation, achieving strong detection guarantees while amortizing cryptographic overhead. Experiments on dense and MoE models show that IMMACULATE reliably distinguishes benign and malicious executions with under 1% throughput overhead. Our code is published at https://github.com/guo-yanpei/Immaculate.

Yingxuan You, Chen Zhao, Hantao Zhang et al.

Existing generative models for 3D shapes can synthesize high-fidelity and visually plausible shapes. For certain classes of shapes that have undergone an engineering design process, the realism of the shape is tightly coupled with the underlying physical properties, e.g., aerodynamic efficiency for automobiles. Since existing methods lack knowledge of such physics, they are unable to use this knowledge to enhance the realism of shape generation. Motivated by this, we propose a unified physics-based 3D shape generation pipeline, with a focus on industrial design applications. Specifically, we introduce a new flow matching model with explicit physical guidance, consisting of an alternating update process. We iteratively perform a velocity-based update and a physics-based refinement, progressively adjusting the latent code to align with the desired 3D shapes and physical properties. We further strengthen physical validity by incorporating a physics-aware regularization term into the velocity-based update step. To support such physics-guided updates, we build a shape-and-physics variational autoencoder (SP-VAE) that jointly encodes shape and physics information into a unified latent space. The experiments on three benchmarks show that this synergistic formulation improves shape realism beyond mere visual plausibility. Our code and model weights are available at https://github.com/kasvii/PhysGen.

Francis Snelgar, Ming Xu, Stephen Gould et al.

3D human pose estimation from 2D images is a challenging problem due to depth ambiguity and occlusion. Because of these challenges the task is underdetermined, where there exists multiple -- possibly infinite -- poses that are plausible given the image. Despite this, many prior works assume the existence of a deterministic mapping and estimate a single pose given an image. Furthermore, methods based on machine learning require a large amount of paired 2D-3D data to train and suffer from generalization issues to unseen scenarios. To address both of these issues, we propose a framework for pose estimation using diffusion models, which enables sampling from a probability distribution over plausible poses which are consistent with a 2D image. Our approach falls under the guidance framework for conditional generation, and guides samples from an unconditional diffusion model, trained only on 3D data, using the gradients of the heatmaps from a 2D keypoint detector. We evaluate our method on the Human 3.6M dataset under best-of-$m$ multiple hypothesis evaluation, showing state-of-the-art performance among methods which do not require paired 2D-3D data for training. We additionally evaluate the generalization ability using the MPI-INF-3DHP and 3DPW datasets and demonstrate competitive performance. Finally, we demonstrate the flexibility of our framework by using it for novel tasks including pose generation and pose completion, without the need to train bespoke conditional models. We make code available at https://github.com/fsnelgar/diffusion_pose .

Francis Snelgar, Stephen Gould, Ming Xu et al.

Establishing correspondences between image pairs is a long studied problem in computer vision. With recent large-scale foundation models showing strong zero-shot performance on downstream tasks including classification and segmentation, there has been interest in using the internal feature maps of these models for the semantic correspondence task. Recent works observe that features from DINOv2 and Stable Diffusion (SD) are complementary, the former producing accurate but sparse correspondences, while the latter produces spatially consistent correspondences. As a result, current state-of-the-art methods for semantic correspondence involve combining features from both models in an ensemble. While the performance of these methods is impressive, they are computationally expensive, requiring evaluating feature maps from large-scale foundation models. In this work we take a different approach, instead replacing SD features with a superior matching algorithm which is imbued with the desirable spatial consistency property. Specifically, we replace the standard nearest neighbours matching with an optimal transport algorithm that includes a Gromov Wasserstein spatial smoothness prior. We show that we can significantly boost the performance of the DINOv2 baseline, and be competitive and sometimes surpassing state-of-the-art methods using Stable Diffusion features, while being 5--10x more efficient. We make code available at https://github.com/fsnelgar/semantic_matching_gwot .

Qian Yin, Jiaxing Li, Jiaqi Cheng et al.

Earth observation satellite imaging scheduling is a challenging NP-hard combinatorial optimisation problem central to space mission operations. While next-generation agile Earth observation satellites (EOS) increase operational flexibility, they also significantly raise scheduling complexity. The lack of a unified, open-source benchmark makes it difficult to compare algorithms across studies. This paper introduces EOS-Bench, a comprehensive framework for systematic and reproducible evaluation of scheduling methods. By integrating high-fidelity orbital dynamics and platform constraints, EOS-Bench generates 1,390 scenarios and 13,900 benchmark instances, spanning from small-scale validation cases to large coordination problems with up to 1,000 satellites and 10,000 requests. We further propose a scenario characterisation scheme to quantify structural difficulty based on factors such as opportunity density, task flexibility, conflict intensity, and satellite congestion. A multidimensional evaluation protocol is introduced, assessing performance across five metrics: task profit, completion rate, workload balance, timeliness, and runtime. The framework is evaluated using mixed-integer programming, heuristics, meta-heuristics, and deep reinforcement learning across both agile and non-agile settings. Results show that EOS-Bench effectively distinguishes solver performance across scales and conditions, revealing trade-offs between solution quality and computational efficiency, and providing deeper insight into scenario complexity. EOS-Bench offers a unified and extensible open testbed for advancing research in Earth observation satellite scheduling. The code and data are available at https://github.com/Ethan19YQ/EOS-Bench.

Runwei Guan, Ruixiao Zhang, Ningwei Ouyang et al.

Embodied perception is essential for intelligent vehicles and robots in interactive environmental understanding. However, these advancements primarily focus on vision, with limited attention given to using 3D modeling sensors, restricting a comprehensive understanding of objects in response to prompts containing qualitative and quantitative queries. Recently, as a promising automotive sensor with affordable cost, 4D millimeter-wave radars provide denser point clouds than conventional radars and perceive both semantic and physical characteristics of objects, thereby enhancing the reliability of perception systems. To foster the development of natural language-driven context understanding in radar scenes for 3D visual grounding, we construct the first dataset, Talk2Radar, which bridges these two modalities for 3D Referring Expression Comprehension (REC). Talk2Radar contains 8,682 referring prompt samples with 20,558 referred objects. Moreover, we propose a novel model, T-RadarNet, for 3D REC on point clouds, achieving State-Of-The-Art (SOTA) performance on the Talk2Radar dataset compared to counterparts. Deformable-FPN and Gated Graph Fusion are meticulously designed for efficient point cloud feature modeling and cross-modal fusion between radar and text features, respectively. Comprehensive experiments provide deep insights into radar-based 3D REC. We release our project at https://github.com/GuanRunwei/Talk2Radar.

Ming Xu, Dongyu Zuo

Green Light Optimal Speed Advisory (GLOSA) system suggests speeds to vehicles to assist them in passing through intersections during green intervals, thus reducing traffic congestion and fuel consumption by minimizing the number of stops and idle times at intersections. However, previous research has focused on optimizing the GLOSA algorithm, neglecting the frequency of speed advisory by the GLOSA system. Specifically, some studies provide speed advisory profile at each decision step, resulting in redundant advisory, while others calculate the optimal speed for the vehicle only once, which cannot adapt to dynamic traffic. In this paper, we propose an Adaptive Frequency GLOSA (AF-GLOSA) model based on Hybrid Proximal Policy Optimization (H-PPO) method, which employs an actor-critic architecture with a hybrid actor network. The hybrid actor network consists of a discrete actor that outputs control gap and a continuous actor that outputs acceleration profiles. Additionally, we design a novel reward function that considers both travel efficiency and fuel consumption. The AF-GLOSA model is evaluated in comparison to traditional GLOSA and learning-based GLOSA methods in a three-lane intersection with a traffic signal in SUMO. The results demonstrate that the AF-GLOSA model performs best in reducing average stop times, fuel consumption and CO2 emissions.

Ming Xu, Timothy Molloy, Stephen Gould

This paper proposes a new method for differentiating through optimal trajectories arising from non-convex, constrained discrete-time optimal control (COC) problems using the implicit function theorem (IFT). Previous works solve a differential Karush-Kuhn-Tucker (KKT) system for the trajectory derivative, and achieve this efficiently by solving an auxiliary Linear Quadratic Regulator (LQR) problem. In contrast, we directly evaluate the matrix equations which arise from applying variable elimination on the Lagrange multiplier terms in the (differential) KKT system. By appropriately accounting for the structure of the terms within the resulting equations, we show that the trajectory derivatives scale linearly with the number of timesteps. Furthermore, our approach allows for easy parallelization, significantly improved scalability with model size, direct computation of vector-Jacobian products and improved numerical stability compared to prior works. As an additional contribution, we unify prior works, addressing claims that computing trajectory derivatives using IFT scales quadratically with the number of timesteps. We evaluate our method on a both synthetic benchmark and four challenging, learning from demonstration benchmarks including a 6-DoF maneuvering quadrotor and 6-DoF rocket powered landing.

Tianle Xia, Lingxiang Hu, Yiding Sun et al.

Skill ecosystems for LLM agents have matured rapidly, yet recent benchmarks show that providing agents with more skills does not monotonically improve performance -- focused sets of 2-3 skills outperform comprehensive documentation, and excessive skills actually hurt. The bottleneck has shifted from skill availability to skill orchestration: agents need not more skills, but a structural mechanism to select, compose, and execute them with explicit causal dependencies. We propose GraSP, the first executable skill graph architecture that introduces a compilation layer between skill retrieval and execution. GraSP transforms flat skill sets into typed directed acyclic graphs (DAGs) with precondition-effect edges, executes them with node-level verification, and performs locality-bounded repair through five typed operators -- reducing replanning from O(N) to O(d^h). Across ALFWorld, ScienceWorld, WebShop, and InterCode with eight LLM backbones, GraSP outperforms ReAct, Reflexion, ExpeL, and flat skill baselines in every configuration, improving reward by up to +19 points over the strongest baseline while cutting environment steps by up to 41%. GraSP's advantage grows with task complexity and is robust to both skill over-retrieval and quality degradation, confirming that structured orchestration -- not larger skill libraries -- is the key to reliable agent execution.

Wenjie Qu, Ming Xu, Peiran Wang et al.

This position paper argues that securing LLM agents requires first defining an end-to-end correctness property that specifies when an agent's execution faithfully reflects the user's intent. Modern LLM agents operate over an \emph{intent-to-execution pipeline}, where natural-language instructions are translated into concrete system operations such as tool calls, API requests, and code execution. While recent defenses have made progress in constraining how agents construct tool calls, most existing formulations implicitly assume that tools are trusted. The emergence of systems such as OpenClaw, with open ecosystems of third-party skills and direct access to user environments, breaks this assumption and exposes new failure modes, including malicious or over-privileged components in the execution pipeline. Despite rapid progress in defense mechanisms, there is no adequate correctness property that defines what ``secure'' means for LLM agents, nor a principled way to evaluate the coverage of existing defenses. We observe that LLM agents are structurally analogous to compilers, where security violations correspond to mis-executions that do not preserve user intent. Drawing on this analogy, we identify two fundamental problem sources -- untrusted data ingestion and untrusted tool execution -- and derive four integrity properties that must hold simultaneously: \emph{Tool Integrity}, \emph{Instruction Integrity}, \emph{Judgment Integrity}, and \emph{Data Flow Integrity}. We call their conjunction \emph{intent-to-execution integrity}. Analyzing existing agentic defenses against these properties reveals that current systems provide only partial and non-compositional coverage, leaving fundamental gaps in securing modern LLM agents.

Tianle Xia, Ming Xu, Lingxiang Hu et al.

Retrieval-Augmented Generation (RAG) enhances large language models (LLMs) by incorporating external knowledge, yet traditional single-round retrieval struggles with complex multi-step reasoning. Agentic RAG addresses this by enabling LLMs to dynamically decide when and what to retrieve, but current RL-based training methods suffer from sparse outcome rewards that discard intermediate signals and low sample efficiency where failed samples contribute nothing. We propose Search-P1, a framework that introduces path-centric reward shaping for agentic RAG training, comprising two key components: (1) Path-Centric Reward, which evaluates the structural quality of reasoning trajectories through order-agnostic step coverage and soft scoring that extracts learning signals even from failed samples, and (2) Dual-Track Path Scoring with offline-generated reference planners that assesses paths from both self-consistency and reference-alignment perspectives. Experiments on multiple QA benchmarks demonstrate that Search-P1 achieves significant improvements over Search-R1 and other strong baselines, with an average accuracy gain of 7.7 points.

Wenwei Li, Ming Xu, Tianle Xia et al.

Industrial advertising question answering (QA) is a high-stakes task in which hallucinated content, particularly fabricated URLs, can lead to financial loss, compliance violations, and legal risk. Although Retrieval-Augmented Generation (RAG) is widely adopted, deploying it in production remains challenging because industrial knowledge is inherently relational, frequently updated, and insufficiently aligned with generation objectives. We propose a reinforced co-adaptation framework that jointly optimizes retrieval and generation through two components: (1) Graph-aware Retrieval (GraphRAG), which models entity-relation structure over a high-citation knowledge subgraph for multi-hop, domain-specific evidence selection; and (2) evidence-constrained reinforcement learning via Group Relative Policy Optimization (GRPO) with multi-dimensional rewards covering faithfulness, style compliance, safety, and URL validity. Experiments on an internal advertising QA dataset show consistent gains across expert-judged dimensions including accuracy, completeness, and safety, while reducing the hallucination rate by 72\%. A two-week online A/B test demonstrates a 28.6\% increase in like rate, a 46.2\% decrease in dislike rate, and a 92.7\% reduction in URL hallucination. The system has been running in production for over half a year and has served millions of QA interactions.

Jiahui Peng, Jing Gao, Xin Tong et al.

In the evolving field of corporate sustainability, analyzing unstructured Environmental, Social, and Governance (ESG) reports is a complex challenge due to their varied formats and intricate content. This study introduces an innovative methodology utilizing the "Unstructured Core Library", specifically tailored to address these challenges by transforming ESG reports into structured, analyzable formats. Our approach significantly advances the existing research by offering high-precision text cleaning, adept identification and extraction of text from images, and standardization of tables within these reports. Emphasizing its capability to handle diverse data types, including text, images, and tables, the method adeptly manages the nuances of differing page layouts and report styles across industries. This research marks a substantial contribution to the fields of industrial ecology and corporate sustainability assessment, paving the way for the application of advanced NLP technologies and large language models in the analysis of corporate governance and sustainability. Our code is available at https://github.com/linancn/TianGong-AI-Unstructure.git.

Ming Xu, Stephen Gould, Iman Shames

We present FilterDDP, a differential dynamic programming algorithm for solving discrete-time, optimal control problems (OCPs) with nonlinear equality constraints. Unlike prior methods based on merit functions or the augmented Lagrangian class of algorithms, FilterDDP uses a step filter in conjunction with a line search to handle equality constraints. We identify two important design choices for the step filter criteria which lead to robust numerical performance: 1) we use the Lagrangian instead of the cost in the step acceptance criterion and, 2) in the backward pass, we perturb the value function Hessian. Both choices are rigorously justified, for 2) in particular by a formal proof of local quadratic convergence. In addition to providing a primal-dual interior point extension for handling OCPs with both equality and inequality constraints, we validate FilterDDP on three contact implicit trajectory optimisation problems which arise in robotics.

Ming Xu, Yihao Chen, Ji Guan

Matrix product states (MPS) are a standard tensor-network representation for ground states of one-dimensional quantum many-body systems, and they underpin widely used simulation tools such as DMRG. However, while quantum model checking has been developed mainly for quantum programs and communication protocols (with properties expressed along a time axis), there is still no comparable framework for systematically verifying \emph{spatial} and \emph{size-dependent} properties of physical many-body states, where the key parameter is the system size. This paper takes a step toward bridging the gap. We propose \emph{Linear Chain Logic} (LCL), a spatial logic designed to specify physically meaningful properties of periodic MPS families as the system size grows, such as nontriviality on rings and large-size asymptotic patterns. Our approach builds on a simple but powerful connection: every periodic MPS naturally induces a completely positive map (a quantum operation) on its virtual space, so many quantitative features of the MPS can be analysed through the repeated application of the operation. Using this perspective, we derive an effective procedure to compute the inner products of an MPS at a given size and to support richer LCL specifications, without relying on brute-force state expansion. We then develop approximate model-checking algorithms that combine sound bounding with asymptotic structural analysis, enabling scalable reasoning about large system sizes. Experiments on representative MPS families illustrate that our method can automatically verify nontriviality and detect asymptotic spatial regimes in a way that complements traditional numerical techniques.

Zhihua Tian, Sirun Nan, Ming Xu et al.

Text-to-image (T2I) diffusion models have achieved remarkable progress in generating high-quality images but also raise people's concerns about generating harmful or misleading content. While extensive approaches have been proposed to erase unwanted concepts without requiring retraining from scratch, they inadvertently degrade performance on normal generation tasks. In this work, we propose Interpret then Deactivate (ItD), a novel framework to enable precise concept removal in T2I diffusion models while preserving overall performance. ItD first employs a sparse autoencoder (SAE) to interpret each concept as a combination of multiple features. By permanently deactivating the specific features associated with target concepts, we repurpose SAE as a zero-shot classifier that identifies whether the input prompt includes target concepts, allowing selective concept erasure in diffusion models. Moreover, we demonstrate that ItD can be easily extended to erase multiple concepts without requiring further training. Comprehensive experiments across celebrity identities, artistic styles, and explicit content demonstrate ItD's effectiveness in eliminating targeted concepts without interfering with normal concept generation. Additionally, ItD is also robust against adversarial prompts designed to circumvent content filters. Code is available at: https://github.com/NANSirun/Interpret-then-deactivate.

Stephen Gould, Ming Xu, Zhiwei Xu et al.

We explore conditions for when the gradient of a deep declarative node can be approximated by ignoring constraint terms and still result in a descent direction for the global loss function. This has important practical application when training deep learning models since the approximation is often computationally much more efficient than the true gradient calculation. We provide theoretical analysis for problems with linear equality constraints and normalization constraints, and show examples where the approximation works well in practice as well as some cautionary tales for when it fails.

Ming Xu, Zilong Xie

Most Vision-and-Language Navigation (VLN) algorithms are prone to making inaccurate decisions due to their lack of visual common sense and limited reasoning capabilities. To address this issue, we propose a Hierarchical Spatial Proximity Reasoning (HSPR) method. First, we introduce a scene understanding auxiliary task to help the agent build a knowledge base of hierarchical spatial proximity. This task utilizes panoramic views and object features to identify types of nodes and uncover the adjacency relationships between nodes, objects, and between nodes and objects. Second, we propose a multi-step reasoning navigation algorithm based on the hierarchical spatial proximity knowledge base, which continuously plans feasible paths to enhance exploration efficiency. Third, we introduce a residual fusion method to improve navigation decision accuracy. Finally, we validate our approach with experiments on publicly available datasets including REVERIE, SOON, R2R, and R4R. Our code is available at https://github.com/iCityLab/HSPR

Jing Guo, Nan Li, Ming Xu

Generative AI holds significant potential for ecological and environmental applications such as monitoring, data analysis, education, and policy support. However, its effectiveness is limited by the lack of a unified evaluation framework. To address this, we present the Environmental Large Language model Evaluation (ELLE) question answer (QA) dataset, the first benchmark designed to assess large language models and their applications in ecological and environmental sciences. The ELLE dataset includes 1,130 question answer pairs across 16 environmental topics, categorized by domain, difficulty, and type. This comprehensive dataset standardizes performance assessments in these fields, enabling consistent and objective comparisons of generative AI performance. By providing a dedicated evaluation tool, ELLE dataset promotes the development and application of generative AI technologies for sustainable environmental outcomes. The dataset and code are available at https://elle.ceeai.net/ and https://github.com/CEEAI/elle.

Muhammad Hassan, Hao Zhang, Ahmed Fateh Ameen et al.

Fundus image captures rear of an eye, and which has been studied for the diseases identification, classification, segmentation, generation, and biological traits association using handcrafted, conventional, and deep learning methods. In biological traits estimation, most of the studies have been carried out for the age prediction and gender classification with convincing results. However, the current study utilizes the cutting-edge deep learning (DL) algorithms to estimate biological traits in terms of age and gender together with associating traits to retinal visuals. For the traits association, our study embeds aging as the label information into the proposed DL model to learn knowledge about the effected regions with aging. Our proposed DL models, named FAG-Net and FGC-Net, correspondingly estimate biological traits (age and gender) and generates fundus images. FAG-Net can generate multiple variants of an input fundus image given a list of ages as conditions. Our study analyzes fundus images and their corresponding association with biological traits, and predicts of possible spreading of ocular disease on fundus images given age as condition to the generative model. Our proposed models outperform the randomly selected state of-the-art DL models.

Xinyun Zhou, Xinfeng Li, Yinan Peng et al.

Retrieval-Augmented Generation (RAG) systems are increasingly central to robust AI, enhancing large language model (LLM) faithfulness by incorporating external knowledge. However, our study unveils a critical, overlooked vulnerability: their profound susceptibility to subtle symbolic perturbations, particularly through near-imperceptible emoticon tokens such as "(@_@)" that can catastrophically mislead retrieval, termed EmoRAG. We demonstrate that injecting a single emoticon into a query makes it nearly 100% likely to retrieve semantically unrelated texts that contain a matching emoticon. Our extensive experiment across general question-answering and code domains, using a range of state-of-the-art retrievers and generators, reveals three key findings: (I) Single-Emoticon Disaster: Minimal emoticon injections cause maximal disruptions, with a single emoticon almost 100% dominating RAG output. (II) Positional Sensitivity: Placing an emoticon at the beginning of a query can cause severe perturbation, with F1-Scores exceeding 0.92 across all datasets. (III) Parameter-Scale Vulnerability: Counterintuitively, models with larger parameters exhibit greater vulnerability to the interference. We provide an in-depth analysis to uncover the underlying mechanisms of these phenomena. Furthermore, we raise a critical concern regarding the robustness assumption of current RAG systems, envisioning a threat scenario where an adversary exploits this vulnerability to manipulate the RAG system. We evaluate standard defenses and find them insufficient against EmoRAG. To address this, we propose targeted defenses, analyzing their strengths and limitations in mitigating emoticon-based perturbations. Finally, we outline future directions for building robust RAG systems.

Lingxiang Hu, Yiding Sun, Tianle Xia et al.

While Large Language Model (LLM) agents have achieved remarkable progress in complex reasoning tasks, evaluating their performance in real-world environments has become a critical problem. Current benchmarks, however, are largely restricted to idealized simulations, failing to address the practical demands of specialized domains like advertising and marketing analytics. In these fields, tasks are inherently more complex, often requiring multi-round interaction with professional marketing tools. To address this gap, we propose AD-Bench, a benchmark designed based on real-world business requirements of advertising and marketing platforms. AD-Bench is constructed from real user marketing analysis requests, with domain experts providing verifiable reference answers and corresponding reference tool-call trajectories. The benchmark categorizes requests into three difficulty levels (L1-L3) to evaluate agents' capabilities under multi-round, multi-tool collaboration. Experiments show that on AD-Bench, Gemini-3-Pro achieves Pass@1 = 68.0% and Pass@3 = 83.0%, but performance drops significantly on L3 to Pass@1 = 49.4% and Pass@3 = 62.1%, with a trajectory coverage of 70.1%, indicating that even state-of-the-art models still exhibit substantial capability gaps in complex advertising and marketing analysis scenarios. AD-Bench provides a realistic benchmark for evaluating and improving advertising marketing agents, the leaderboard and code can be found at https://github.com/Emanual20/adbench-leaderboard.

Ming Xu, Xu Zhang

Existing monocular 3D pose estimation methods primarily rely on joint positional features, while overlooking intrinsic directional and angular correlations within the skeleton. As a result, they often produce implausible poses under joint occlusions or rapid motion changes. To address these challenges, we propose the PoseGRAF framework. We first construct a dual graph convolutional structure that separately processes joint and bone graphs, effectively capturing their local dependencies. A Cross-Attention module is then introduced to model interdependencies between bone directions and joint features. Building upon this, a dynamic fusion module is designed to adaptively integrate both feature types by leveraging the relational dependencies between joints and bones. An improved Transformer encoder is further incorporated in a residual manner to generate the final output. Experimental results on the Human3.6M and MPI-INF-3DHP datasets show that our method exceeds state-of-the-art approaches. Additional evaluations on in-the-wild videos further validate its generalizability. The code is publicly available at https://github.com/iCityLab/PoseGRAF.

Runwei Guan, Jianan Liu, Ningwei Ouyang et al.

Embodied outdoor scene understanding forms the foundation for autonomous agents to perceive, analyze, and react to dynamic driving environments. However, existing 3D understanding is predominantly based on 2D Vision-Language Models (VLMs), which collect and process limited scene-aware contexts. In contrast, compared to the 2D planar visual information, point cloud sensors such as LiDAR provide rich depth and fine-grained 3D representations of objects. Even better the emerging 4D millimeter-wave radar detects the motion trend, velocity, and reflection intensity of each object. The integration of these two modalities provides more flexible querying conditions for natural language, thereby supporting more accurate 3D visual grounding. To this end, we propose a novel method called TPCNet, the first outdoor 3D visual grounding model upon the paradigm of prompt-guided point cloud sensor combination, including both LiDAR and radar sensors. To optimally combine the features of these two sensors required by the prompt, we design a multi-fusion paradigm called Two-Stage Heterogeneous Modal Adaptive Fusion. Specifically, this paradigm initially employs Bidirectional Agent Cross-Attention (BACA), which feeds both-sensor features, characterized by global receptive fields, to the text features for querying. Moreover, we design a Dynamic Gated Graph Fusion (DGGF) module to locate the regions of interest identified by the queries. To further enhance accuracy, we devise an C3D-RECHead, based on the nearest object edge to the ego-vehicle. Experimental results demonstrate that our TPCNet, along with its individual modules, achieves the state-of-the-art performance on both the Talk2Radar and Talk2Car datasets. We release the code at https://github.com/GuanRunwei/TPCNet.

Pengcheng Lei, Faming Fang, Guixu Zhang et al.

Magnetic resonance imaging (MRI) tasks often involve multiple contrasts. Recently, numerous deep learning-based multi-contrast MRI super-resolution (SR) and reconstruction methods have been proposed to explore the complementary information from the multi-contrast images. However, these methods either construct parameter-sharing networks or manually design fusion rules, failing to accurately model the correlations between multi-contrast images and lacking certain interpretations. In this paper, we propose a multi-contrast convolutional dictionary (MC-CDic) model under the guidance of the optimization algorithm with a well-designed data fidelity term. Specifically, we bulid an observation model for the multi-contrast MR images to explicitly model the multi-contrast images as common features and unique features. In this way, only the useful information in the reference image can be transferred to the target image, while the inconsistent information will be ignored. We employ the proximal gradient algorithm to optimize the model and unroll the iterative steps into a deep CDic model. Especially, the proximal operators are replaced by learnable ResNet. In addition, multi-scale dictionaries are introduced to further improve the model performance. We test our MC-CDic model on multi-contrast MRI SR and reconstruction tasks. Experimental results demonstrate the superior performance of the proposed MC-CDic model against existing SOTA methods. Code is available at https://github.com/lpcccc-cv/MC-CDic.

Ming Xu, Jing Zhang

The identification of important nodes with strong propagation capabilities in road networks is a vital topic in urban planning. Existing methods for evaluating the importance of nodes in traffic networks only consider topological information and traffic volumes, the diversity of the traffic characteristics in road networks, such as the number of lanes and average speed of road segments, is ignored, thus limiting their performance. To solve this problem, we propose a graph learning-based framework (MGL2Rank) that integrates the rich characteristics of road networks to rank the importance of nodes. This framework comprises an embedding module containing a sampling algorithm (MGWalk) and an encoder network to learn the latent representations for each road segment. MGWalk utilizes multigraph fusion to capture the topology of road networks and establish associations between road segments based on their attributes. The obtained node representation is then used to learn the importance ranking of the road segments. Finally, a synthetic dataset is constructed for ranking tasks based on the regional road network of Shenyang City, and the ranking results on this dataset demonstrate the effectiveness of our method. The data and source code for MGL2Rank are available at https://github.com/iCityLab/MGL2Rank.

Yi Wang, Haoran Dou, Xiaowei Hu et al.

Automatic prostate segmentation in transrectal ultrasound (TRUS) images is of essential importance for image-guided prostate interventions and treatment planning. However, developing such automatic solutions remains very challenging due to the missing/ambiguous boundary and inhomogeneous intensity distribution of the prostate in TRUS, as well as the large variability in prostate shapes. This paper develops a novel 3D deep neural network equipped with attention modules for better prostate segmentation in TRUS by fully exploiting the complementary information encoded in different layers of the convolutional neural network (CNN). Our attention module utilizes the attention mechanism to selectively leverage the multilevel features integrated from different layers to refine the features at each individual layer, suppressing the non-prostate noise at shallow layers of the CNN and increasing more prostate details into features at deep layers. Experimental results on challenging 3D TRUS volumes show that our method attains satisfactory segmentation performance. The proposed attention mechanism is a general strategy to aggregate multi-level deep features and has the potential to be used for other medical image segmentation tasks. The code is publicly available at https://github.com/wulalago/DAF3D.

Fanqing Meng, Lingxiao Du, Zijian Wu et al.

Language-model agents are increasingly used as persistent coworkers that assist users across multiple working days. During such workflows, the surrounding environment may change independently of the agent: new emails arrive, calendar entries shift, knowledge-base records are updated, and evidence appears across images, scanned PDFs, audio, video, and spreadsheets. Existing benchmarks do not adequately evaluate this setting because they typically run within a single static episode and remain largely text-centric. We introduce \bench{}, a benchmark for coworker agents built around multi-turn multi-day tasks, a stateful sandboxed service environment whose state evolves between turns, and rule-based verification. The current release contains 100 tasks across 13 professional scenarios, executed against five stateful sandboxed services (filesystem, email, calendar, knowledge base, spreadsheet) and scored by 1537 deterministic Python checkers over post-execution service state; no LLM-as-judge is invoked during scoring. We benchmark seven frontier agent systems. The strongest model reaches 75.8 weighted score, but the best strict Task Success is only 20.0\%, indicating that partial progress is common while complete end-to-end workflow completion remains rare. Turn-level analysis shows that performance drops after the first exogenous environment update, highlighting adaptation to changing state as a key open challenge. We release the benchmark, evaluation harness, and construction pipeline to support reproducible coworker-agent evaluation.

Ming Xu, Stephen Gould

We propose a novel approach to the action segmentation task for long, untrimmed videos, based on solving an optimal transport problem. By encoding a temporal consistency prior into a Gromov-Wasserstein problem, we are able to decode a temporally consistent segmentation from a noisy affinity/matching cost matrix between video frames and action classes. Unlike previous approaches, our method does not require knowing the action order for a video to attain temporal consistency. Furthermore, our resulting (fused) Gromov-Wasserstein problem can be efficiently solved on GPUs using a few iterations of projected mirror descent. We demonstrate the effectiveness of our method in an unsupervised learning setting, where our method is used to generate pseudo-labels for self-training. We evaluate our segmentation approach and unsupervised learning pipeline on the Breakfast, 50-Salads, YouTube Instructions and Desktop Assembly datasets, yielding state-of-the-art results for the unsupervised video action segmentation task.

Jing Guo, Nan Li, Jianchuan Qi et al.

Large language models (LLMs) have achieved impressive linguistic capabilities. However, a key limitation persists in their lack of human-like memory faculties. LLMs exhibit constrained memory retention across sequential interactions, hindering complex reasoning. This paper explores the potential of applying cognitive psychology's working memory frameworks, to enhance LLM architecture. The limitations of traditional LLM memory designs are analyzed, including their isolation of distinct dialog episodes and lack of persistent memory links. To address this, an innovative model is proposed incorporating a centralized Working Memory Hub and Episodic Buffer access to retain memories across episodes. This architecture aims to provide greater continuity for nuanced contextual reasoning during intricate tasks and collaborative scenarios. While promising, further research is required into optimizing episodic memory encoding, storage, prioritization, retrieval, and security. Overall, this paper provides a strategic blueprint for developing LLM agents with more sophisticated, human-like memory capabilities, highlighting memory mechanisms as a vital frontier in artificial general intelligence.

Yadong Jiao, Xiaoyan Cheng, Yuansheng Tang et al.

For the polar codes introduced by Arikan in 2009, the first code family achieving the capacity of binary-input discrete memoryless channels (BIDMCs) with low-complexity encoding and decoding, it is crucial to evaluate the reliability of the synthetic channels resulted in the code construction. Since the synthetic channels have an output alphabet that grows exponentially with the code length, an effective method for faithfully evaluating their reliability is to replace them with degradations of manageable alphabet size. The main aim of this paper is to find the optimal degradations of symmetric BIDMCs. We determine all the degradations with the minimum probability of error decoding and give a necessary condition for the degradations with the maximum symmetric capacity. Finally, based on this necessary condition, we propose an efficient algorithm for finding degradation schemes that maximize the symmetric capacity.

Xiaogang Xing, Ming Xu, Yujing Bai et al.

Backdoor attacks in the traditional graph neural networks (GNNs) field are easily detectable due to the dilemma of confusing labels. To explore the backdoor vulnerability of GNNs and create a more stealthy backdoor attack method, a clean-label graph backdoor attack method(CGBA) in the node classification task is proposed in this paper. Differently from existing backdoor attack methods, CGBA requires neither modification of node labels nor graph structure. Specifically, to solve the problem of inconsistency between the contents and labels of the samples, CGBA selects poisoning samples in a specific target class and uses the label of sample as the target label (i.e., clean-label) after injecting triggers into the target samples. To guarantee the similarity of neighboring nodes, the raw features of the nodes are elaborately picked as triggers to further improve the concealment of the triggers. Extensive experiments results show the effectiveness of our method. When the poisoning rate is 0.04, CGBA can achieve an average attack success rate of 87.8%, 98.9%, 89.1%, and 98.5%, respectively.

Liang Feng, Zhixuan Shen, Lihua Wen et al.

This paper introduces GateAttentionPose, an innovative approach that enhances the UniRepLKNet architecture for pose estimation tasks. We present two key contributions: the Agent Attention module and the Gate-Enhanced Feedforward Block (GEFB). The Agent Attention module replaces large kernel convolutions, significantly improving computational efficiency while preserving global context modeling. The GEFB augments feature extraction and processing capabilities, particularly in complex scenes. Extensive evaluations on COCO and MPII datasets demonstrate that GateAttentionPose outperforms existing state-of-the-art methods, including the original UniRepLKNet, achieving superior or comparable results with improved efficiency. Our approach offers a robust solution for pose estimation across diverse applications, including autonomous driving, human motion capture, and virtual reality.

Liang Feng, Ming Xu, Lihua Wen et al.

Pose estimation is a crucial task in computer vision, with wide applications in autonomous driving, human motion capture, and virtual reality. However, existing methods still face challenges in achieving high accuracy, particularly in complex scenes. This paper proposes a novel pose estimation method, GatedUniPose, which combines UniRepLKNet and Gated Convolution and introduces the GLACE module for embedding. Additionally, we enhance the feature map concatenation method in the head layer by using DySample upsampling. Compared to existing methods, GatedUniPose excels in handling complex scenes and occlusion challenges. Experimental results on the COCO, MPII, and CrowdPose datasets demonstrate that GatedUniPose achieves significant performance improvements with a relatively small number of parameters, yielding better or comparable results to models with similar or larger parameter sizes.

Qinyu Zhao, Ming Xu, Kartik Gupta et al.

Feature shaping refers to a family of methods that exhibit state-of-the-art performance for out-of-distribution (OOD) detection. These approaches manipulate the feature representation, typically from the penultimate layer of a pre-trained deep learning model, so as to better differentiate between in-distribution (ID) and OOD samples. However, existing feature-shaping methods usually employ rules manually designed for specific model architectures and OOD datasets, which consequently limit their generalization ability. To address this gap, we first formulate an abstract optimization framework for studying feature-shaping methods. We then propose a concrete reduction of the framework with a simple piecewise constant shaping function and show that existing feature-shaping methods approximate the optimal solution to the concrete optimization problem. Further, assuming that OOD data is inaccessible, we propose a formulation that yields a closed-form solution for the piecewise constant shaping function, utilizing solely the ID data. Through extensive experiments, we show that the feature-shaping function optimized by our method improves the generalization ability of OOD detection across a large variety of datasets and model architectures.

Ziqi Ni, Yahao Li, Kaijia Hu et al.

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown encouraging abilities in the discovery of new materials. The core strength of MatPilot is its natural language interactive human-machine collaboration, which augments the research capabilities of human scientist teams through a multi-agent system. MatPilot integrates unique cognitive abilities, extensive accumulated experience, and ongoing curiosity of human-beings with the AI agents' capabilities of advanced abstraction, complex knowledge storage and high-dimensional information processing. It could generate scientific hypotheses and experimental schemes, and employ predictive models and optimization algorithms to drive an automated experimental platform for experiments. It turns out that our system demonstrates capabilities for efficient validation, continuous learning, and iterative optimization.

Deqian Kong, Yuhao Huang, Jianwen Xie et al.

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation. After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.