Cheng Zeng

Cheng Zeng, Harry W. Sullivan, Thomas Egg et al.

Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular interactions. While generative modeling has revolutionized structure discovery for molecules, inorganic solids, and metal-organic frameworks, extending such approaches to fully periodic molecular crystals is still elusive. Here, we present MolCrystalFlow, a flow-based generative model for molecular crystal structure prediction. The framework disentangles intramolecular complexity from intermolecular packing by embedding molecules as rigid bodies and jointly learning the lattice matrix, molecular orientations, and centroid positions. Centroids and orientations are represented on their native Riemannian manifolds, allowing geodesic flow construction and graph neural network operations that respects geometric symmetries. We benchmark our model against state-of-the-art generative models for large-size periodic crystals and rule-based structure generation methods on two open-source molecular crystal datasets. We demonstrate an integration of MolCrystalFlow model with universal machine learning potential to accelerate molecular crystal structure prediction, paving the way for data-driven generative discovery of molecular crystals.

Xiyang Huang, Renxiong Wei, Yihuai Xu et al.

This paper presents an overview of the ClinicalSkillQA 2026 shared task, which was organized with the BioNLP Workshop at ACL 2026. The goal of this shared task is to evaluate continuous perception and procedural reasoning in clinical skill assessment by requiring systems to reconstruct the correct temporal order of shuffled clinical key frames and generate rationales grounded in clinical workflow knowledge. The benchmark contains 200 test-only instances sampled from clinical skill videos, covering three emergency-care procedures. Each instance is annotated with the ground-truth temporal order and an expert-verified rationale. A total of seven teams participated in the task, collectively making 90 submissions, with four teams providing system description papers. Systems are evaluated using Task Accuracy, Pairwise Accuracy, and BERTScore, which measure exact sequence reconstruction, local temporal consistency, and rationale quality, respectively. In this paper, we describe the task setup, dataset construction, and evaluation criteria. We further summarize the methodologies adopted by participating teams and present a comprehensive analysis of the submitted systems. The official results suggest that current models still struggle with continuous perception and procedural reasoning, especially when they must integrate visual evidence, temporal structure, and clinical workflow knowledge.

Fanxing Liu, Cheng Zeng, Le Zhang et al.

Time series anomaly detection strives to uncover potential abnormal behaviors and patterns from temporal data, and has fundamental significance in diverse application scenarios. Constructing an effective detection model usually requires adequate training data stored in a centralized manner, however, this requirement sometimes could not be satisfied in realistic scenarios. As a prevailing approach to address the above problem, federated learning has demonstrated its power to cooperate with the distributed data available while protecting the privacy of data providers. However, it is still unclear that how existing time series anomaly detection algorithms perform with decentralized data storage and privacy protection through federated learning. To study this, we conduct a federated time series anomaly detection benchmark, named FedTADBench, which involves five representative time series anomaly detection algorithms and four popular federated learning methods. We would like to answer the following questions: (1)How is the performance of time series anomaly detection algorithms when meeting federated learning? (2) Which federated learning method is the most appropriate one for time series anomaly detection? (3) How do federated time series anomaly detection approaches perform on different partitions of data in clients? Numbers of results as well as corresponding analysis are provided from extensive experiments with various settings. The source code of our benchmark is publicly available at https://github.com/fanxingliu2020/FedTADBench.

Yanzeng Li, Cheng Zeng, Jinchao Zhang et al. · tencent-ai

Medical education relies heavily on Simulated Patients (SPs) to provide a safe environment for students to practice clinical skills, including medical image analysis. However, the high cost of recruiting qualified SPs and the lack of diverse medical imaging datasets have presented significant challenges. To address these issues, this paper introduces MedDiT, a novel knowledge-controlled conversational framework that can dynamically generate plausible medical images aligned with simulated patient symptoms, enabling diverse diagnostic skill training. Specifically, MedDiT integrates various patient Knowledge Graphs (KGs), which describe the attributes and symptoms of patients, to dynamically prompt Large Language Models' (LLMs) behavior and control the patient characteristics, mitigating hallucination during medical conversation. Additionally, a well-tuned Diffusion Transformer (DiT) model is incorporated to generate medical images according to the specified patient attributes in the KG. In this paper, we present the capabilities of MedDiT through a practical demonstration, showcasing its ability to act in diverse simulated patient cases and generate the corresponding medical images. This can provide an abundant and interactive learning experience for students, advancing medical education by offering an immersive simulation platform for future healthcare professionals. The work sheds light on the feasibility of incorporating advanced technologies like LLM, KG, and DiT in education applications, highlighting their potential to address the challenges faced in simulated patient-based medical education.

Hanqi Jiang, Cheng Zeng, Runnan Chen et al.

Recently, methods for neural surface representation and rendering, for example NeuS, have shown that learning neural implicit surfaces through volume rendering is becoming increasingly popular and making good progress. However, these methods still face some challenges. Existing methods lack a direct representation of depth information, which makes object reconstruction unrestricted by geometric features, resulting in poor reconstruction of objects with texture and color features. This is because existing methods only use surface normals to represent implicit surfaces without using depth information. Therefore, these methods cannot model the detailed surface features of objects well. To address this problem, we propose a neural implicit surface learning method called Depth-NeuS based on depth information optimization for multi-view reconstruction. In this paper, we introduce depth loss to explicitly constrain SDF regression and introduce geometric consistency loss to optimize for low-texture areas. Specific experiments show that Depth-NeuS outperforms existing technologies in multiple scenarios and achieves high-quality surface reconstruction in multiple scenarios.

Xiyang Huang, Jiawei Lin, Keying Wu et al.

Current video benchmarks for multimodal large language models (MLLMs) focus on event recognition, temporal ordering, and long-context recall, but overlook a harder capability required for expert procedural judgment: tracking how ongoing interactions update the procedural state and thereby determine the correctness of later actions. We introduce SiMing-Bench, the first benchmark for evaluating this capability from full-length clinical skill videos. It targets rubric-grounded process-level judgment of whether interaction-driven state updates preserve procedural correctness across an entire workflow. SiMing-Bench is instantiated with SiMing-Score, a physician-annotated dataset of real clinical skill examination videos spanning cardiopulmonary resuscitation, automated external defibrillator operation, and bag-mask ventilation, each paired with a standardized step-wise rubric and dual-expert labels. Across diverse open- and closed-source MLLMs, we observe consistently weak agreement with physician judgments. Moreover, weak performance on rubric-defined intermediate steps persists even when overall procedure-level correlation appears acceptable, suggesting that coarse global assessment substantially overestimates current models' procedural judgment ability. Additional analyses with binary step judgment and step-aligned clips indicate that the bottleneck is not merely fine-grained scoring or temporal localization, but modeling how continuous interactions update procedural state over time.

Cheng Zeng, Zulqarnain Khan, Nathan L. Post

Inverse materials design has proven successful in accelerating novel material discovery. Many inverse materials design methods use unsupervised learning where a latent space is learned to offer a compact description of materials representations. A latent space learned this way is likely to be entangled, in terms of the target property and other properties of the materials. This makes the inverse design process ambiguous. Here, we present a semi-supervised learning approach based on a disentangled variational autoencoder to learn a probabilistic relationship between features, latent variables and target properties. This approach is data efficient because it combines all labelled and unlabelled data in a coherent manner, and it uses expert-informed prior distributions to improve model robustness even with limited labelled data. It is in essence interpretable, as the learnable target property is disentangled out of the other properties of the materials, and an extra layer of interpretability can be provided by a post-hoc analysis of the classification head of the model. We demonstrate this new approach on an experimental high-entropy alloy dataset with chemical compositions as input and single-phase formation as the single target property. High-entropy alloys were chosen as example materials because of the vast chemical space of their possible combinations of compositions and atomic configurations. While single property is used in this work, the disentangled model can be extended to customize for inverse design of materials with multiple target properties.

GaoFei Zhu, GangHua Lin, Xiao Yang et al.

Solar filaments are one of the most prominent features observed on the Sun, and their evolutions are closely related to various solar activities, such as flares and coronal mass ejections. Real-time automated identification of solar filaments is the most effective approach to managing large volumes of data. Existing models of filament identification are characterized by large parameter sizes and high computational costs, which limit their future applications in highly integrated and intelligent ground-based and space-borne observation devices. Consequently, the design of more lightweight models will facilitate the advancement of intelligent observation equipment. In this study, we introduce Flat U-Net, a novel and highly efficient ultralightweight model that incorporates simplified channel attention (SCA) and channel self-attention (CSA) convolutional blocks for the segmentation of solar filaments in full-disk H$α$ images. Feature information from each network layer is fully extracted to reconstruct interchannel feature representations. Each block effectively optimizes the channel features from the previous layer, significantly reducing parameters. The network architecture presents an elegant flattening, improving its efficiency, and simplifying the overall design. Experimental validation demonstrates that a model composed of pure SCAs achieves a precision of approximately 0.93, with dice similarity coefficient (DSC) and recall rates of 0.76 and 0.64, respectively, significantly outperforming the classical U-Net. Introducing a certain number of CSA blocks improves the DSC and recall rates to 0.82 and 0.74, respectively, which demonstrates a pronounced advantage, particularly concerning model weight size and detection effectiveness. The data set, models, and code are available as open-source resources.

Shujun Liu, Siyuan Wang, Zejun Li et al.

Large vision-language models (LVLMs) remain vulnerable to hallucination, often generating content misaligned with visual inputs. Although recent training-based approaches aim to mitigate hallucination, they typically rely on predefined or randomly edited negative samples that do not reflect actual model errors, thus limiting training efficacy. In this work, we propose an Online Vision-language Preference Learning (OViP) framework that dynamically constructs contrastive training data based on the model's own hallucinated outputs. By identifying semantic differences between sampled response pairs and synthesizing negative images using a diffusion model, OViP generates more relevant supervision signals in real time. This failure-driven training enables adaptive alignment of both textual and visual preferences. Moreover, we refine existing evaluation protocols to better capture the trade-off between hallucination suppression and expressiveness. Experiments on hallucination and general benchmarks demonstrate that OViP not only reduces hallucinations while preserving core multi-modal capabilities, but also substantially improves training efficiency. Code is available at https://github.com/lsjlsj35/Online-Vision-Language-Preference-Learning-for-VLM-Hallucination.

Yanzeng Li, Cheng Zeng, Jialun Zhong et al. · pku

Simulated Patients (SPs) play a crucial role in clinical medical education by providing realistic scenarios for student practice. However, the high cost of training and hiring qualified SPs, along with the heavy workload and potential risks they face in consistently portraying actual patients, limit students' access to this type of clinical training. Consequently, the integration of computer program-based simulated patients has emerged as a valuable educational tool in recent years. With the rapid development of Large Language Models (LLMs), their exceptional capabilities in conversational artificial intelligence and role-playing have been demonstrated, making them a feasible option for implementing Virtual Simulated Patient (VSP). In this paper, we present an integrated model-agnostic framework called CureFun that harnesses the potential of LLMs in clinical medical education. This framework facilitates natural conversations between students and simulated patients, evaluates their dialogue, and provides suggestions to enhance students' clinical inquiry skills. Through comprehensive evaluations, our approach demonstrates more authentic and professional SP-scenario dialogue flows compared to other LLM-based chatbots, thus proving its proficiency in simulating patients. Additionally, leveraging CureFun's evaluation ability, we assess several medical LLMs and discuss the possibilities and limitations of using LLMs as virtual doctors from the perspective of their diagnostic abilities.

Mingze Sun, Cheng Zeng, Jiansong Pei et al.

Skeleton generation is essential for animating 3D assets, but current deep learning methods remain limited: they cannot handle the growing structural complexity of modern models and offer minimal controllability, creating a major bottleneck for real-world animation workflows. To address this, we propose an animator-centric SG framework that achieves high-quality skeleton prediction on complex inputs while providing intuitive control handles. Our contributions are threefold. First, we curate a large-scale dataset of 82,633 rigged meshes with diverse and complicated structures. Second, we introduce a novel semantic-aware tokenization scheme for auto-regressive modeling. This scheme effectively complements purely geometric prior methods by subdividing bones into semantically meaningful groups, thereby enhancing robustness to structural complexity and enabling a key control mechanism. Third, we design a learnable density interval module that allows animators to exert soft, direct control over bone density. Extensive experiments demonstrate that our framework not only generates high-quality skeletons for challenging inputs but also successfully fulfills two critical requirements from professional animators.

Zhongchen Deng, Zhechen Yang, Chi Chen et al.

Plane instance segmentation from RGB-D data is a crucial research topic for many downstream tasks. However, most existing deep-learning-based methods utilize only information within the RGB bands, neglecting the important role of the depth band in plane instance segmentation. Based on EfficientSAM, a fast version of SAM, we propose a plane instance segmentation network called PlaneSAM, which can fully integrate the information of the RGB bands (spectral bands) and the D band (geometric band), thereby improving the effectiveness of plane instance segmentation in a multimodal manner. Specifically, we use a dual-complexity backbone, with primarily the simpler branch learning D-band features and primarily the more complex branch learning RGB-band features. Consequently, the backbone can effectively learn D-band feature representations even when D-band training data is limited in scale, retain the powerful RGB-band feature representations of EfficientSAM, and allow the original backbone branch to be fine-tuned for the current task. To enhance the adaptability of our PlaneSAM to the RGB-D domain, we pretrain our dual-complexity backbone using the segment anything task on large-scale RGB-D data through a self-supervised pretraining strategy based on imperfect pseudo-labels. To support the segmentation of large planes, we optimize the loss function combination ratio of EfficientSAM. In addition, Faster R-CNN is used as a plane detector, and its predicted bounding boxes are fed into our dual-complexity network as prompts, thereby enabling fully automatic plane instance segmentation. Experimental results show that the proposed PlaneSAM sets a new SOTA performance on the ScanNet dataset, and outperforms previous SOTA approaches in zero-shot transfer on the 2D-3D-S, Matterport3D, and ICL-NUIM RGB-D datasets, while only incurring a 10% increase in computational overhead compared to EfficientSAM.

Cheng Zeng, Xiatian Qi, Chi Chen et al.

Transformers have been seldom employed in point cloud roof plane instance segmentation, which is the focus of this study, and existing superpoint Transformers suffer from limited performance due to the use of low-quality superpoints. To address this challenge, we establish two criteria that high-quality superpoints for Transformers should satisfy and introduce a corresponding two-stage superpoint generation process. The superpoints generated by our method not only have accurate boundaries, but also exhibit consistent geometric sizes and shapes, both of which greatly benefit the feature learning of superpoint Transformers. To compensate for the limitations of deep learning features when the training set size is limited, we incorporate multidimensional handcrafted features into the model. Additionally, we design a decoder that combines a Kolmogorov-Arnold Network with a Transformer module to improve instance prediction and mask extraction. Finally, our network's predictions are refined using traditional algorithm-based postprocessing. For evaluation, we annotated a real-world dataset and corrected annotation errors in the existing RoofN3D dataset. Experimental results show that our method achieves state-of-the-art performance on our dataset, as well as both the original and reannotated RoofN3D datasets. Moreover, our model is not sensitive to plane boundary annotations during training, significantly reducing the annotation burden. Through comprehensive experiments, we also identified key factors influencing roof plane segmentation performance: in addition to roof types, variations in point cloud density, density uniformity, and 3D point precision have a considerable impact. These findings underscore the importance of incorporating data augmentation strategies that account for point cloud quality to enhance model robustness under diverse and challenging conditions.

Jirui Jin, Cheng Zeng, Pawan Prakash et al.

Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enabling efficient sampling for discovery. Recent advances in computer vision introduced a range of new guidance strategies for generative models, many of which can be adapted to support these goals. In this work, we integrate state-of-the-art guidance methods -- including classifier-free guidance, autoguidance, and model guidance -- in a leading molecule generation framework built on an SE(3)-equivariant flow matching process. We propose a hybrid guidance strategy that separately guides continuous and discrete molecular modalities -- operating on velocity fields and predicted logits, respectively -- while jointly optimizing their guidance scales via Bayesian optimization. Our implementation, benchmarked on the QM9 and QMe14S datasets, achieves new state-of-the-art performance in property alignment for de novo molecular generation. The generated molecules also exhibit high structural validity. Furthermore, we systematically compare the strengths and limitations of various guidance methods, offering insights into their broader applicability.

Penghui Zhang, Hua Zhang, Yuqi Dai et al.

In-band network telemetry (INT) is essential to network management due to its real-time visibility. However, because of the rapid increase in network devices and services, it has become crucial to have targeted access to detailed network information in a dynamic network environment. This paper proposes an intelligent network telemetry system called NTP-INT to obtain more fine-grained network information on high-load switches. Specifically, NTP-INT consists of three modules: network traffic prediction module, network pruning module, and probe path planning module. Firstly, the network traffic prediction module adopts a Multi-Temporal Graph Neural Network (MTGNN) to predict future network traffic and identify high-load switches. Then, we design the network pruning algorithm to generate a subnetwork covering all high-load switches to reduce the complexity of probe path planning. Finally, the probe path planning module uses an attention-mechanism-based deep reinforcement learning (DEL) model to plan efficient probe paths in the network slice. The experimental results demonstrate that NTP-INT can acquire more precise network information on high-load switches while decreasing the control overhead by 50\%.

Cheng Zeng, Yixuan Xu, Jiaqi Tian

This study explores the robustness of label noise classifiers, aiming to enhance model resilience against noisy data in complex real-world scenarios. Label noise in supervised learning, characterized by erroneous or imprecise labels, significantly impairs model performance. This research focuses on the increasingly pertinent issue of label noise's impact on practical applications. Addressing the prevalent challenge of inaccurate training data labels, we integrate adversarial machine learning (AML) and importance reweighting techniques. Our approach involves employing convolutional neural networks (CNN) as the foundational model, with an emphasis on parameter adjustment for individual training samples. This strategy is designed to heighten the model's focus on samples critically influencing performance.

Cheng Zeng, Jiaqi Tian, Yixuan Xu

Non-negative matrix factorization (NMF) and its variants have been widely employed in clustering and classification tasks (Long, & Jian , 2021). However, noises can seriously affect the results of our experiments. Our research is dedicated to investigating the noise robustness of non-negative matrix factorization (NMF) in the face of different types of noise. Specifically, we adopt three different NMF algorithms, namely L1 NMF, L2 NMF, and L21 NMF, and use the ORL and YaleB data sets to simulate a series of experiments with salt-and-pepper noise and Block-occlusion noise separately. In the experiment, we use a variety of evaluation indicators, including root mean square error (RMSE), accuracy (ACC), and normalized mutual information (NMI), to evaluate the performance of different NMF algorithms in noisy environments. Through these indicators, we quantify the resistance of NMF algorithms to noise and gain insights into their feasibility in practical applications.

Yi Zhang, Cheng Zeng, Hao Cheng et al.

With the emergence of diverse data collection techniques, objects in real applications can be represented as multi-modal features. What's more, objects may have multiple semantic meanings. Multi-modal and Multi-label (MMML) problem becomes a universal phenomenon. The quality of data collected from different channels are inconsistent and some of them may not benefit for prediction. In real life, not all the modalities are needed for prediction. As a result, we propose a novel instance-oriented Multi-modal Classifier Chains (MCC) algorithm for MMML problem, which can make convince prediction with partial modalities. MCC extracts different modalities for different instances in the testing phase. Extensive experiments are performed on one real-world herbs dataset and two public datasets to validate our proposed algorithm, which reveals that it may be better to extract many instead of all of the modalities at hand.

Cheng Zeng, Hongming Zhang

Proximal policy optimization(PPO) has been proposed as a first-order optimization method for reinforcement learning. We should notice that an exterior penalty method is used in it. Often, the minimizers of the exterior penalty functions approach feasibility only in the limits as the penalty parameter grows increasingly large. Therefore, it may result in the low level of sampling efficiency. This method, which we call proximal policy optimization with barrier method (PPO-B), keeps almost all advantageous spheres of PPO such as easy implementation and good generalization. Specifically, a new surrogate objective with interior penalty method is proposed to avoid the defect arose from exterior penalty method. Conclusions can be draw that PPO-B is able to outperform PPO in terms of sampling efficiency since PPO-B achieved clearly better performance on Atari and Mujoco environment than PPO.