arXiv subjects

Wanli Ouyang

Publications and source records attributed to Wanli Ouyang.

At least 145 records · Page 8Linked to original sources

arXiv2025

Fitness aligned structural modeling enables scalable virtual screening with AuroBind

Most human proteins remain undrugged, over 96% of human proteins remain unexploited by approved therapeutics. While structure-based virtual screening promises to expand the druggable proteome, existing methods lack atomic-level precision and fail to predict binding fitness, limiting translational impact. We present AuroBind, a scalable virtual screening framework that fine-tunes a custom atomic-level structural model on million-scale chemogenomic data. AuroBind integrates direct preference optimization, self-distillation from high-confidence complexes, and a teacher-student acceleration strategy to jointly predict ligand-bound structures and binding fitness. The proposed models outperform state-of-the-art models on structural and functional benchmarks while enabling 100,000-fold faster screening across ultra-large compound libraries. In a prospective screen across ten disease-relevant targets, AuroBind achieved experimental hit rates of 7-69%, with top compounds reaching sub-nanomolar to picomolar potency. For the orphan GPCRs GPR151 and GPR160, AuroBind identified both agonists and antagonists with success rates of 16-30%, and functional assays confirmed GPR160 modulation in liver and prostate cancer models. AuroBind offers a generalizable framework for structure-function learning and high-throughput molecular screening, bridging the gap between structure prediction and therapeutic discovery.

cs.LG↗

arXiv2025

MLLM-based Discovery of Intrinsic Coordinates and Governing Equations from High-Dimensional Data

Discovering governing equations from scientific data is crucial for understanding the evolution of systems, and is typically framed as a search problem within a candidate equation space. However, the high-dimensional nature of dynamical systems leads to an exponentially expanding equation space, making the search process extremely challenging. The visual perception and pre-trained scientific knowledge of multimodal large language models (MLLM) hold promise for providing effective navigation in high-dimensional equation spaces. In this paper, we propose a zero-shot method based on MLLM for automatically discovering physical coordinates and governing equations from high-dimensional data. Specifically, we design a series of enhanced visual prompts for MLLM to enhance its spatial perception. In addition, MLLM's domain knowledge is employed to navigate the search process within the equation space. Quantitative and qualitative evaluations on two representative types of systems demonstrate that the proposed method effectively discovers the physical coordinates and equations from both simulated and real experimental data, with long-term extrapolation accuracy improved by approximately 26.96% compared to the baseline.

cs.CE↗

arXiv2025

Dynamic Knowledge Exchange and Dual-diversity Review: Concisely Unleashing the Potential of a Multi-Agent Research Team

Scientific progress increasingly relies on effective collaboration among researchers, a dynamic that large language models (LLMs) have only begun to emulate. While recent LLM-based scientist agents show promise in autonomous scientific discovery, they often lack the interactive reasoning and evaluation mechanisms essential to real-world research. We propose IDVSCI (Internal Discussion and Vote SCIentists), a multi-agent framework built on LLMs that incorporates two key innovations: a Dynamic Knowledge Exchange mechanism enabling iterative feedback among agents, and a Dual-Diversity Review paradigm that simulates heterogeneous expert evaluation. These components jointly promote deeper reasoning and the generation of more creative and impactful scientific ideas. To evaluate the effectiveness and generalizability of our approach, we conduct experiments on two datasets: a widely used benchmark in computer science and a new dataset we introduce in the health sciences domain. Results show that IDVSCI consistently achieves the best performance across both datasets, outperforming existing systems such as AI Scientist and VIRSCI. These findings highlight the value of modeling interaction and peer review dynamics in LLM-based autonomous research.

cs.AI↗

arXiv2025

Iterative Pretraining Framework for Interatomic Potentials

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on large-scale labeled training data. While existing pretraining strategies can improve model performance, they often suffer from a mismatch between the objectives of pretraining and downstream tasks or rely on extensive labeled datasets and increasingly complex architectures to achieve broad generalization. To address these challenges, we propose Iterative Pretraining for Interatomic Potentials (IPIP), a framework designed to iteratively improve the predictive performance of MLIP models. IPIP incorporates a forgetting mechanism to prevent iterative training from converging to suboptimal local minima. Unlike general-purpose foundation models, which frequently underperform on specialized tasks due to a trade-off between generality and system-specific accuracy, IPIP achieves higher accuracy and efficiency using lightweight architectures. Compared to general-purpose force fields, this approach achieves over 80% reduction in prediction error and up to 4x speedup in the challenging Mo-S-O system, enabling fast and accurate simulations.

physics.comp-ph↗

arXiv2025

Bilateral Reference for High-Resolution Dichotomous Image Segmentation

We introduce a novel bilateral reference framework (BiRefNet) for high-resolution dichotomous image segmentation (DIS). It comprises two essential components: the localization module (LM) and the reconstruction module (RM) with our proposed bilateral reference (BiRef). The LM aids in object localization using global semantic information. Within the RM, we utilize BiRef for the reconstruction process, where hierarchical patches of images provide the source reference and gradient maps serve as the target reference. These components collaborate to generate the final predicted maps. We also introduce auxiliary gradient supervision to enhance focus on regions with finer details. Furthermore, we outline practical training strategies tailored for DIS to improve map quality and training process. To validate the general applicability of our approach, we conduct extensive experiments on four tasks to evince that BiRefNet exhibits remarkable performance, outperforming task-specific cutting-edge methods across all benchmarks. Our codes are available at https://github.com/ZhengPeng7/BiRefNet.

cs.CV↗

arXiv2025

Multimodal-Guided Dynamic Dataset Pruning for Robust and Efficient Data-Centric Learning

Modern deep models are trained on large real-world datasets, where data quality varies and redundancy is common. Data-centric approaches such as dataset pruning have shown promise in improving training efficiency and model performance. However, most existing methods rely on static heuristics or task-specific metrics, limiting their robustness and generalizability across domains. In this work, we introduce a dynamic dataset pruning framework that adaptively selects training samples based on both task-driven difficulty and cross-modality semantic consistency. By incorporating supervision from pretrained multimodal foundation models, our approach captures training dynamics while effectively filtering out uninformative samples. Our work highlights the potential of integrating cross-modality alignment for robust sample selection, advancing data-centric learning toward more efficient and robust practices across application domains.

cs.LG↗

arXiv2025

SeisMoLLM: Advancing Seismic Monitoring via Cross-modal Transfer with Pre-trained Large Language Model

Recent advances in deep learning have revolutionized seismic monitoring, yet developing a foundation model that performs well across multiple complex tasks remains challenging, particularly when dealing with degraded signals or data scarcity. This work presents SeisMoLLM, the first foundation model that utilizes cross-modal transfer for seismic monitoring, to unleash the power of large-scale pre-training from a large language model without requiring direct pre-training on seismic datasets. Through elaborate waveform tokenization and fine-tuning of pre-trained GPT-2 model, SeisMoLLM achieves state-of-the-art performance on the DiTing and STEAD datasets across five critical tasks: back-azimuth estimation, epicentral distance estimation, magnitude estimation, phase picking, and first-motion polarity classification. It attains 36 best results out of 43 task metrics and 12 top scores out of 16 few-shot generalization metrics, with many relative improvements ranging from 10% to 50%. In addition to its superior performance, SeisMoLLM maintains efficiency comparable to or even better than lightweight models in both training and inference. These findings establish SeisMoLLM as a promising foundation model for practical seismic monitoring and highlight cross-modal transfer as an exciting new direction for earthquake studies, showcasing the potential of advanced deep learning techniques to propel seismology research forward.

cs.LG↗

arXiv2025

Reflections Unlock: Geometry-Aware Reflection Disentanglement in 3D Gaussian Splatting for Photorealistic Scenes Rendering

Accurately rendering scenes with reflective surfaces remains a significant challenge in novel view synthesis, as existing methods like Neural Radiance Fields (NeRF) and 3D Gaussian Splatting (3DGS) often misinterpret reflections as physical geometry, resulting in degraded reconstructions. Previous methods rely on incomplete and non-generalizable geometric constraints, leading to misalignment between the positions of Gaussian splats and the actual scene geometry. When dealing with real-world scenes containing complex geometry, the accumulation of Gaussians further exacerbates surface artifacts and results in blurred reconstructions. To address these limitations, in this work, we propose Ref-Unlock, a novel geometry-aware reflection modeling framework based on 3D Gaussian Splatting, which explicitly disentangles transmitted and reflected components to better capture complex reflections and enhance geometric consistency in real-world scenes. Our approach employs a dual-branch representation with high-order spherical harmonics to capture high-frequency reflective details, alongside a reflection removal module providing pseudo reflection-free supervision to guide clean decomposition. Additionally, we incorporate pseudo-depth maps and a geometry-aware bilateral smoothness constraint to enhance 3D geometric consistency and stability in decomposition. Extensive experiments demonstrate that Ref-Unlock significantly outperforms classical GS-based reflection methods and achieves competitive results with NeRF-based models, while enabling flexible vision foundation models (VFMs) driven reflection editing. Our method thus offers an efficient and generalizable solution for realistic rendering of reflective scenes. Our code is available at https://ref-unlock.github.io/.

cs.CV↗

arXiv2025

Model Compression using Progressive Channel Pruning

In this work, we propose a simple but effective channel pruning framework called Progressive Channel Pruning (PCP) to accelerate Convolutional Neural Networks (CNNs). In contrast to the existing channel pruning methods that prune channels only once per layer in a layer-by-layer fashion, our new progressive framework iteratively prunes a small number of channels from several selected layers, which consists of a three-step attempting-selecting-pruning pipeline in each iteration. In the attempting step, we attempt to prune a pre-defined number of channels from one layer by using any existing channel pruning methods and estimate the accuracy drop for this layer based on the labelled samples in the validation set. In the selecting step, based on the estimated accuracy drops for all layers, we propose a greedy strategy to automatically select a set of layers that will lead to less overall accuracy drop after pruning these layers. In the pruning step, we prune a small number of channels from these selected layers. We further extend our PCP framework to prune channels for the deep transfer learning methods like Domain Adversarial Neural Network (DANN), in which we effectively reduce the data distribution mismatch in the channel pruning process by using both labelled samples from the source domain and pseudo-labelled samples from the target domain. Our comprehensive experiments on two benchmark datasets demonstrate that our PCP framework outperforms the existing channel pruning approaches under both supervised learning and transfer learning settings.

cs.CV↗

arXiv2025

CSBrain: A Cross-scale Spatiotemporal Brain Foundation Model for EEG Decoding

Understanding and decoding brain activity from electroencephalography (EEG) signals is a fundamental challenge in neuroscience and AI, with applications in cognition, emotion recognition, diagnosis, and brain-computer interfaces. While recent EEG foundation models advance generalized decoding via unified architectures and large-scale pretraining, they adopt a scale-agnostic dense modeling paradigm inherited from NLP and vision. This design neglects a core property of neural activity: cross-scale spatiotemporal structure. EEG task patterns span a wide range of temporal and spatial scales, from short bursts to slow rhythms, and from localized cortical responses to distributed interactions. Ignoring this diversity leads to suboptimal representations and weak generalization. We propose CSBrain, a Cross-scale Spatiotemporal Brain foundation model for generalized EEG decoding. CSBrain introduces: (i) Cross-scale Spatiotemporal Tokenization (CST), which aggregates multi-scale features from localized temporal windows and anatomical brain regions into compact scale-aware tokens; and (ii) Structured Sparse Attention (SSA), which captures cross-window and cross-region dependencies, enhancing scale diversity while removing spurious correlations. CST and SSA are alternately stacked to progressively integrate multi-scale dependencies. Experiments on 11 EEG tasks across 16 datasets show that CSBrain consistently outperforms task-specific and foundation model baselines. These results establish cross-scale modeling as a key inductive bias and position CSBrain as a robust backbone for future brain-AI research.

cs.HC↗

arXiv2025

ShotBench: Expert-Level Cinematic Understanding in Vision-Language Models

Cinematography, the fundamental visual language of film, is essential for conveying narrative, emotion, and aesthetic quality. While recent Vision-Language Models (VLMs) demonstrate strong general visual understanding, their proficiency in comprehending the nuanced cinematic grammar embedded within individual shots remains largely unexplored and lacks robust evaluation. This critical gap limits both fine-grained visual comprehension and the precision of AI-assisted video generation. To address this, we introduce ShotBench, a comprehensive benchmark specifically designed for cinematic language understanding. It features over 3.5k expert-annotated QA pairs from images and video clips, meticulously curated from over 200 acclaimed (predominantly Oscar-nominated) films and spanning eight key cinematography dimensions. Our evaluation of 24 leading VLMs on ShotBench reveals their substantial limitations: even the top-performing model achieves less than 60% average accuracy, particularly struggling with fine-grained visual cues and complex spatial reasoning. To catalyze advancement in this domain, we construct ShotQA, a large-scale multimodal dataset comprising approximately 70k cinematic QA pairs. Leveraging ShotQA, we develop ShotVL through supervised fine-tuning and Group Relative Policy Optimization. ShotVL significantly outperforms all existing open-source and proprietary models on ShotBench, establishing new state-of-the-art performance. We open-source our models, data, and code to foster rapid progress in this crucial area of AI-driven cinematic understanding and generation.

cs.CV↗

arXiv2025

Show, Tell and Summarize: Dense Video Captioning Using Visual Cue Aided Sentence Summarization

In this work, we propose a division-and-summarization (DaS) framework for dense video captioning. After partitioning each untrimmed long video as multiple event proposals, where each event proposal consists of a set of short video segments, we extract visual feature (e.g., C3D feature) from each segment and use the existing image/video captioning approach to generate one sentence description for this segment. Considering that the generated sentences contain rich semantic descriptions about the whole event proposal, we formulate the dense video captioning task as a visual cue aided sentence summarization problem and propose a new two stage Long Short Term Memory (LSTM) approach equipped with a new hierarchical attention mechanism to summarize all generated sentences as one descriptive sentence with the aid of visual features. Specifically, the first-stage LSTM network takes all semantic words from the generated sentences and the visual features from all segments within one event proposal as the input, and acts as the encoder to effectively summarize both semantic and visual information related to this event proposal. The second-stage LSTM network takes the output from the first-stage LSTM network and the visual features from all video segments within one event proposal as the input, and acts as the decoder to generate one descriptive sentence for this event proposal. Our comprehensive experiments on the ActivityNet Captions dataset demonstrate the effectiveness of our newly proposed DaS framework for dense video captioning.

cs.CV↗

arXiv2025

Dense Video Captioning using Graph-based Sentence Summarization

Recently, dense video captioning has made attractive progress in detecting and captioning all events in a long untrimmed video. Despite promising results were achieved, most existing methods do not sufficiently explore the scene evolution within an event temporal proposal for captioning, and therefore perform less satisfactorily when the scenes and objects change over a relatively long proposal. To address this problem, we propose a graph-based partition-and-summarization (GPaS) framework for dense video captioning within two stages. For the ``partition" stage, a whole event proposal is split into short video segments for captioning at a finer level. For the ``summarization" stage, the generated sentences carrying rich description information for each segment are summarized into one sentence to describe the whole event. We particularly focus on the ``summarization" stage, and propose a framework that effectively exploits the relationship between semantic words for summarization. We achieve this goal by treating semantic words as nodes in a graph and learning their interactions by coupling Graph Convolutional Network (GCN) and Long Short Term Memory (LSTM), with the aid of visual cues. Two schemes of GCN-LSTM Interaction (GLI) modules are proposed for seamless integration of GCN and LSTM. The effectiveness of our approach is demonstrated via an extensive comparison with the state-of-the-arts methods on the two benchmarks ActivityNet Captions dataset and YouCook II dataset.

cs.CV↗

arXiv2025

Progressive Cross-Stream Cooperation in Spatial and Temporal Domain for Action Localization

Spatio-temporal action localization consists of three levels of tasks: spatial localization, action classification, and temporal localization. In this work, we propose a new progressive cross-stream cooperation (PCSC) framework that improves all three tasks above. The basic idea is to utilize both spatial region (resp., temporal segment proposals) and features from one stream (i.e., the Flow/RGB stream) to help another stream (i.e., the RGB/Flow stream) to iteratively generate better bounding boxes in the spatial domain (resp., temporal segments in the temporal domain). In this way, not only the actions could be more accurately localized both spatially and temporally, but also the action classes could be predicted more precisely. Specifically, we first combine the latest region proposals (for spatial detection) or segment proposals (for temporal localization) from both streams to form a larger set of labelled training samples to help learn better action detection or segment detection models. Second, to learn better representations, we also propose a new message passing approach to pass information from one stream to another stream, which also leads to better action detection and segment detection models. By first using our newly proposed PCSC framework for spatial localization at the frame-level and then applying our temporal PCSC framework for temporal localization at the tube-level, the action localization results are progressively improved at both the frame level and the video level. Comprehensive experiments on two benchmark datasets UCF-101-24 and J-HMDB demonstrate the effectiveness of our newly proposed approaches for spatio-temporal action localization in realistic scenarios.

cs.CV↗

arXiv2025

Self-Paced Collaborative and Adversarial Network for Unsupervised Domain Adaptation

This paper proposes a new unsupervised domain adaptation approach called Collaborative and Adversarial Network (CAN), which uses the domain-collaborative and domain-adversarial learning strategy for training the neural network. The domain-collaborative learning aims to learn domain-specific feature representation to preserve the discriminability for the target domain, while the domain adversarial learning aims to learn domain-invariant feature representation to reduce the domain distribution mismatch between the source and target domains. We show that these two learning strategies can be uniformly formulated as domain classifier learning with positive or negative weights on the losses. We then design a collaborative and adversarial training scheme, which automatically learns domain-specific representations from lower blocks in CNNs through collaborative learning and domain-invariant representations from higher blocks through adversarial learning. Moreover, to further enhance the discriminability in the target domain, we propose Self-Paced CAN (SPCAN), which progressively selects pseudo-labeled target samples for re-training the classifiers. We employ a self-paced learning strategy to select pseudo-labeled target samples in an easy-to-hard fashion. Comprehensive experiments on different benchmark datasets, Office-31, ImageCLEF-DA, and VISDA-2017 for the object recognition task, and UCF101-10 and HMDB51-10 for the video action recognition task, show our newly proposed approaches achieve the state-of-the-art performance, which clearly demonstrates the effectiveness of our proposed approaches for unsupervised domain adaptation.

cs.CV↗

arXiv2025

Progressive Modality Cooperation for Multi-Modality Domain Adaptation

In this work, we propose a new generic multi-modality domain adaptation framework called Progressive Modality Cooperation (PMC) to transfer the knowledge learned from the source domain to the target domain by exploiting multiple modality clues (\eg, RGB and depth) under the multi-modality domain adaptation (MMDA) and the more general multi-modality domain adaptation using privileged information (MMDA-PI) settings. Under the MMDA setting, the samples in both domains have all the modalities. In two newly proposed modules of our PMC, the multiple modalities are cooperated for selecting the reliable pseudo-labeled target samples, which captures the modality-specific information and modality-integrated information, respectively. Under the MMDA-PI setting, some modalities are missing in the target domain. Hence, to better exploit the multi-modality data in the source domain, we further propose the PMC with privileged information (PMC-PI) method by proposing a new multi-modality data generation (MMG) network. MMG generates the missing modalities in the target domain based on the source domain data by considering both domain distribution mismatch and semantics preservation, which are respectively achieved by using adversarial learning and conditioning on weighted pseudo semantics. Extensive experiments on three image datasets and eight video datasets for various multi-modality cross-domain visual recognition tasks under both MMDA and MMDA-PI settings clearly demonstrate the effectiveness of our proposed PMC framework.

cs.CV↗

arXiv2025

Position: Intelligent Science Laboratory Requires the Integration of Cognitive and Embodied AI

Scientific discovery has long been constrained by human limitations in expertise, physical capability, and sleep cycles. The recent rise of AI scientists and automated laboratories has accelerated both the cognitive and operational aspects of research. However, key limitations persist: AI systems are often confined to virtual environments, while automated laboratories lack the flexibility and autonomy to adaptively test new hypotheses in the physical world. Recent advances in embodied AI, such as generalist robot foundation models, diffusion-based action policies, fine-grained manipulation learning, and sim-to-real transfer, highlight the promise of integrating cognitive and embodied intelligence. This convergence opens the door to closed-loop systems that support iterative, autonomous experimentation and the possibility of serendipitous discovery. In this position paper, we propose the paradigm of Intelligent Science Laboratories (ISLs): a multi-layered, closed-loop framework that deeply integrates cognitive and embodied intelligence. ISLs unify foundation models for scientific reasoning, agent-based workflow orchestration, and embodied agents for robust physical experimentation. We argue that such systems are essential for overcoming the current limitations of scientific discovery and for realizing the full transformative potential of AI-driven science.

cs.AI↗

arXiv2025

Improving Weakly Supervised Temporal Action Localization by Exploiting Multi-resolution Information in Temporal Domain

Weakly supervised temporal action localization is a challenging task as only the video-level annotation is available during the training process. To address this problem, we propose a two-stage approach to fully exploit multi-resolution information in the temporal domain and generate high quality frame-level pseudo labels based on both appearance and motion streams. Specifically, in the first stage, we generate reliable initial frame-level pseudo labels, and in the second stage, we iteratively refine the pseudo labels and use a set of selected frames with highly confident pseudo labels to train neural networks and better predict action class scores at each frame. We fully exploit temporal information at multiple scales to improve temporal action localization performance. Specifically, in order to obtain reliable initial frame-level pseudo labels, in the first stage, we propose an Initial Label Generation (ILG) module, which leverages temporal multi-resolution consistency to generate high quality class activation sequences (CASs), which consist of a number of sequences with each sequence measuring how likely each video frame belongs to one specific action class. In the second stage, we propose a Progressive Temporal Label Refinement (PTLR) framework. In our PTLR framework, two networks called Network-OTS and Network-RTS, which are respectively used to generate CASs for the original temporal scale and the reduced temporal scales, are used as two streams (i.e., the OTS stream and the RTS stream) to refine the pseudo labels in turn. By this way, the multi-resolution information in the temporal domain is exchanged at the pseudo label level, and our work can help improve each stream (i.e., the OTS/RTS stream) by exploiting the refined pseudo labels from another stream (i.e., the RTS/OTS stream).

cs.CV↗