Ziqi Gao

Jianheng Tang, Fengrui Hua, Ziqi Gao et al.

With a long history of traditional Graph Anomaly Detection (GAD) algorithms and recently popular Graph Neural Networks (GNNs), it is still not clear (1) how they perform under a standard comprehensive setting, (2) whether GNNs can outperform traditional algorithms such as tree ensembles, and (3) how about their efficiency on large-scale graphs. In response, we introduce GADBench -- a benchmark tool dedicated to supervised anomalous node detection in static graphs. GADBench facilitates a detailed comparison across 29 distinct models on ten real-world GAD datasets, encompassing thousands to millions ($\sim$6M) nodes. Our main finding is that tree ensembles with simple neighborhood aggregation can outperform the latest GNNs tailored for the GAD task. We shed light on the current progress of GAD, setting a robust groundwork for subsequent investigations in this domain. GADBench is open-sourced at https://github.com/squareRoot3/GADBench.

Christopher Clark, Jieyu Zhang, Zixian Ma et al. · gatech

Today's strongest video-language models (VLMs) remain proprietary. The strongest open-weight models either rely on synthetic data from proprietary VLMs, effectively distilling from them, or do not disclose their training data or recipe. As a result, the open-source community lacks the foundations needed to improve on the state-of-the-art video (and image) language models. Crucially, many downstream applications require more than just high-level video understanding; they require grounding -- either by pointing or by tracking in pixels. Even proprietary models lack this capability. We present Molmo2, a new family of VLMs that are state-of-the-art among open-source models and demonstrate exceptional new capabilities in point-driven grounding in single image, multi-image, and video tasks. Our key contribution is a collection of 7 new video datasets and 2 multi-image datasets, including a dataset of highly detailed video captions for pre-training, a free-form video Q&A dataset for fine-tuning, a new object tracking dataset with complex queries, and an innovative new video pointing dataset, all collected without the use of closed VLMs. We also present a training recipe for this data utilizing an efficient packing and message-tree encoding scheme, and show bi-directional attention on vision tokens and a novel token-weight strategy improves performance. Our best-in-class 8B model outperforms others in the class of open weight and data models on short videos, counting, and captioning, and is competitive on long-videos. On video-grounding Molmo2 significantly outperforms existing open-weight models like Qwen3-VL (35.5 vs 29.6 accuracy on video counting) and surpasses proprietary models like Gemini 3 Pro on some tasks (38.4 vs 20.0 F1 on video pointing and 56.2 vs 41.1 J&F on video tracking).

Lanqing Li, Liang Zeng, Ziqi Gao et al.

The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets often exhibit highly imbalanced distribution, which is overlooked by the current literature but may severely compromise the fairness and generalization of machine learning applications. Motivated by this observation, we introduce ImDrug, a comprehensive benchmark with an open-source Python library which consists of 4 imbalance settings, 11 AI-ready datasets, 54 learning tasks and 16 baseline algorithms tailored for imbalanced learning. It provides an accessible and customizable testbed for problems and solutions spanning a broad spectrum of the drug discovery pipeline such as molecular modeling, drug-target interaction and retrosynthesis. We conduct extensive empirical studies with novel evaluation metrics, to demonstrate that the existing algorithms fall short of solving medicinal and pharmaceutical challenges in the data imbalance scenario. We believe that ImDrug opens up avenues for future research and development, on real-world challenges at the intersection of AIDD and deep imbalanced learning.

Jianheng Tang, Jiajin Li, Ziqi Gao et al.

Graph Neural Networks (GNNs) are widely applied for graph anomaly detection. As one of the key components for GNN design is to select a tailored spectral filter, we take the first step towards analyzing anomalies via the lens of the graph spectrum. Our crucial observation is the existence of anomalies will lead to the `right-shift' phenomenon, that is, the spectral energy distribution concentrates less on low frequencies and more on high frequencies. This fact motivates us to propose the Beta Wavelet Graph Neural Network (BWGNN). Indeed, BWGNN has spectral and spatial localized band-pass filters to better handle the `right-shift' phenomenon in anomalies. We demonstrate the effectiveness of BWGNN on four large-scale anomaly detection datasets. Our code and data are released at https://github.com/squareRoot3/Rethinking-Anomaly-Detection

Liang Zeng, Lanqing Li, Ziqi Gao et al.

Graph contrastive learning (GCL) has attracted a surge of attention due to its superior performance for learning node/graph representations without labels. However, in practice, the underlying class distribution of unlabeled nodes for the given graph is usually imbalanced. This highly imbalanced class distribution inevitably deteriorates the quality of learned node representations in GCL. Indeed, we empirically find that most state-of-the-art GCL methods cannot obtain discriminative representations and exhibit poor performance on imbalanced node classification. Motivated by this observation, we propose a principled GCL framework on Imbalanced node classification (ImGCL), which automatically and adaptively balances the representations learned from GCL without labels. Specifically, we first introduce the online clustering based progressively balanced sampling (PBS) method with theoretical rationale, which balances the training sets based on pseudo-labels obtained from learned representations in GCL. We then develop the node centrality based PBS method to better preserve the intrinsic structure of graphs, by upweighting the important nodes of the given graph. Extensive experiments on multiple imbalanced graph datasets and imbalanced settings demonstrate the effectiveness of our proposed framework, which significantly improves the performance of the recent state-of-the-art GCL methods. Further experimental ablations and analyses show that the ImGCL framework consistently improves the representation quality of nodes in under-represented (tail) classes.

Ziqi Gao, Jieyu Zhang, Wisdom Oluchi Ikezogwo et al.

We introduce Synthetic Visual Genome 2 (SVG2), a large-scale panoptic video scene graph dataset. SVG2 contains over 636K videos with 6.6M objects, 52.0M attributes, and 6.7M relations, providing an order-of-magnitude increase in scale and diversity over prior spatio-temporal scene graph datasets. To create SVG2, we design a fully automated pipeline that combines multi-scale panoptic segmentation, online-offline trajectory tracking with automatic new-object discovery, per-trajectory semantic parsing, and GPT-5-based spatio-temporal relation inference. Building on this resource, we train TRaSER, a video scene graph generation model. TRaSER augments VLMs with a trajectory-aligned token arrangement mechanism and new modules: an object-trajectory resampler and a temporal-window resampler to convert raw videos and panoptic trajectories into compact spatio-temporal scene graphs in a single forward pass. The temporal-window resampler binds visual tokens to short trajectory segments to preserve local motion and temporal semantics, while the object-trajectory resampler aggregates entire trajectories to maintain global context for objects. On the PVSG, VIPSeg, VidOR and SVG2 test datasets, TRaSER improves relation detection by +15 to 20%, object prediction by +30 to 40% over the strongest open-source baselines and by +13% over GPT-5, and attribute prediction by +15%. When TRaSER's generated scene graphs are sent to a VLM for video question answering, it delivers a +1.5 to 4.6% absolute accuracy gain over using video only or video augmented with Qwen2.5-VL's generated scene graphs, demonstrating the utility of explicit spatio-temporal scene graphs as an intermediate representation.

Ziqi Gao, Yifan Niu, Jiashun Cheng et al.

Graph neural networks (GNNs) are popular weapons for modeling relational data. Existing GNNs are not specified for attribute-incomplete graphs, making missing attribute imputation a burning issue. Until recently, many works notice that GNNs are coupled with spectral concentration, which means the spectrum obtained by GNNs concentrates on a local part in spectral domain, e.g., low-frequency due to oversmoothing issue. As a consequence, GNNs may be seriously flawed for reconstructing graph attributes as graph spectral concentration tends to cause a low imputation precision. In this work, we present a regularized graph autoencoder for graph attribute imputation, named MEGAE, which aims at mitigating spectral concentration problem by maximizing the graph spectral entropy. Notably, we first present the method for estimating graph spectral entropy without the eigen-decomposition of Laplacian matrix and provide the theoretical upper error bound. A maximum entropy regularization then acts in the latent space, which directly increases the graph spectral entropy. Extensive experiments show that MEGAE outperforms all the other state-of-the-art imputation methods on a variety of benchmark datasets.

Zihao Jiang, Miao Peng, Zhenyan Shan et al.

Temporal knowledge graph question answering (TKGQA) aims to answer time-sensitive questions by leveraging temporal knowledge bases. While Large Language Models (LLMs) demonstrate significant potential in TKGQA, current prompting strategies constrain their efficacy in two primary ways. First, they are prone to reasoning hallucinations under complex temporal constraints. Second, static prompting limits model autonomy and generalization, as it lack optimization through dynamic interaction with temporal knowledge graphs (TKGs) environments. To address these limitations, we propose \textbf{TKG-Thinker}, a novel agent equipped with autonomous planning and adaptive retrieval capabilities for reasoning over TKGs. Specifically, TKG-Thinker performs in-depth temporal reasoning through dynamic multi-turn interactions with TKGs via a dual-training strategy. We first apply Supervised Fine-Tuning (SFT) with chain of thought data to instill core planning capabilities, followed by a Reinforcement Learning (RL) stage that leverages multi-dimensional rewards to refine reasoning policies under intricate temporal constraints. Experimental results on benchmark datasets with three open-source LLMs show that TKG-Thinker achieves state-of-the-art performance and exhibits strong generalization across complex TKGQA settings.

Peiyu Duan, Jiyao Wang, Nicha C. Dvornek et al.

Task-based fMRI provides a direct readout of task-evoked neural dynamics, but it is expensive and difficult to acquire at scale, motivating rest-to-task synthesis from widely available resting-state fMRI (rsfMRI). We propose FM-fMRI, an event-conditioned flow-matching model that learns a continuous-time conditional vector field to generate task ROI time series from a subject's rsfMRI and the task event information. The formulation enables fast ODE-based sampling and flexible conditioning over heterogeneous event schedules. Rather than optimizing for pointwise reconstruction, we evaluated generated signals using complementary criteria that probe temporal and spectral structure, subject and group-level connectome consistency, and distributional alignment. On the public Human Connectome Project and internal BioPoint autism cohort, FM-fMRI achieves the strongest spectral and connectivity agreement and improved distribution-level matching over conditional diffusion, generative adversarial networks (GANs), and variational autoencoders (VAEs) baselines. Furthermore, we augment the BioPoint cohort by synthesizing task-fMRI ROI time series with our method, improving downstream autism classification and demonstrating practical utility in data-limited clinical settings. The code will be available on GitHub.

Ziqi Gao, S. Kevin Zhou

Undersampled MRI reconstruction is crucial for accelerating clinical scanning. Dual-domain reconstruction network is performant among SoTA deep learning methods. In this paper, we rethink dual-domain model design from the perspective of the receptive field, which is needed for image recovery and K-space interpolation problems. Further, we introduce domain-specific modules for dual-domain reconstruction, namely k-space global initialization and image-domain parallel local detail enhancement. We evaluate our modules by translating a SoTA method DuDoRNet under different conventions of MRI reconstruction including image-domain, dual-domain, and reference-guided reconstruction on the public IXI dataset. Our model DuDoRNet+ achieves significant improvements over competing deep learning methods.

Ziqi Gao, Yuntao Wang, Jianguo Chen et al.

Multimodal sensors provide complementary information to develop accurate machine-learning methods for human activity recognition (HAR), but introduce significantly higher computational load, which reduces efficiency. This paper proposes an efficient multimodal neural architecture for HAR using an RGB camera and inertial measurement units (IMUs) called Multimodal Temporal Segment Attention Network (MMTSA). MMTSA first transforms IMU sensor data into a temporal and structure-preserving gray-scale image using the Gramian Angular Field (GAF), representing the inherent properties of human activities. MMTSA then applies a multimodal sparse sampling method to reduce data redundancy. Lastly, MMTSA adopts an inter-segment attention module for efficient multimodal fusion. Using three well-established public datasets, we evaluated MMTSA's effectiveness and efficiency in HAR. Results show that our method achieves superior performance improvements 11.13% of cross-subject F1-score on the MMAct dataset than the previous state-of-the-art (SOTA) methods. The ablation study and analysis suggest that MMTSA's effectiveness in fusing multimodal data for accurate HAR. The efficiency evaluation on an edge device showed that MMTSA achieved significantly better accuracy, lower computational load, and lower inference latency than SOTA methods.

Ziqi Gao, Qichao Wang, Aochuan Chen et al.

Low-rank adaptation~(LoRA) has recently gained much interest in fine-tuning foundation models. It effectively reduces the number of trainable parameters by incorporating low-rank matrices $A$ and $B$ to represent the weight change, i.e., $ΔW=BA$. Despite LoRA's progress, it faces storage challenges when handling extensive customization adaptations or larger base models. In this work, we aim to further compress trainable parameters by enjoying the powerful expressiveness of the Fourier transform. Specifically, we introduce FourierFT, which treats $ΔW$ as a matrix in the spatial domain and learns only a small fraction of its spectral coefficients. With the trained spectral coefficients, we implement the inverse discrete Fourier transform to recover $ΔW$. Empirically, our FourierFT method shows comparable or better performance with fewer parameters than LoRA on various tasks, including natural language understanding, natural language generation, instruction tuning, and image classification. For example, when performing instruction tuning on the LLaMA2-7B model, FourierFT surpasses LoRA with only 0.064M trainable parameters, compared to LoRA's 33.5M. Our code is released at \url{https://github.com/Chaos96/fourierft}.

Ziqi Gao, Nicha Dvornek, Xiaoran Zhang et al.

Low-field (LF) magnetic resonance imaging (MRI) improves accessibility and reduces costs but generally has lower signal-to-noise ratios and degraded contrast compared to high field (HF) MRI, limiting its clinical utility. Simulating LF MRI from HF MRI enables virtual evaluation of novel imaging devices and development of LF algorithms. Existing low field simulators rely on noise injection and smoothing, which fail to capture the contrast degradation seen in LF acquisitions. To this end, we introduce an end-to-end LF-MRI synthesis framework that learns HF to LF image degradation directly from a small number of paired HF-LF MRIs. Specifically, we introduce a novel HF to LF coordinate-image decoupled neural operator (H2LO) to model the underlying degradation process, and tailor it to capture high-frequency noise textures and image structure. Experimental results in T1w and T2w MRI demonstrate that H2LO produces more faithful simulated low-field images than existing parameterized noise synthesis models and popular image-to-image translation models. Furthermore, it improves performance in downstream image enhancement tasks, showcasing its potential to enhance LF MRI diagnostic capabilities.

Aochuan Chen, Jiashun Cheng, Zijing Liu et al.

Low-Rank Adaptation (LoRA) has gained popularity for fine-tuning large foundation models, leveraging low-rank matrices $\mathbf{A}$ and $\mathbf{B}$ to represent weight changes (i.e., $Δ\mathbf{W} = \mathbf{B} \mathbf{A}$). This method reduces trainable parameters and mitigates heavy memory consumption associated with full delta matrices by sequentially multiplying $\mathbf{A}$ and $\mathbf{B}$ with the activation. Despite its success, the intrinsic low-rank characteristic may limit its performance. Although several variants have been proposed to address this issue, they often overlook the crucial computational and memory efficiency brought by LoRA. In this paper, we propose Circular Convolution Adaptation (C$^3$A), which not only achieves high-rank adaptation with enhanced performance but also excels in both computational power and memory utilization. Extensive experiments demonstrate that C$^3$A consistently outperforms LoRA and its variants across various fine-tuning tasks.

Ziqi Gao, S. Kevin Zhou

Implicit visual knowledge in a large latent diffusion model (LLDM) pre-trained on natural images is rich and hypothetically universal to natural and medical images. To test this hypothesis from a practical perspective, we propose a novel framework for undersampled MRI Reconstruction by Prompting a large latent Diffusion model (MRPD). While the existing methods trained on MRI datasets are typically of limited generalizability toward diverse data acquisition scenarios, MRPD supports unsupervised and universally adaptive MRI reconstruction. For unsupervised reconstruction, MRSampler guides LLDM with a random-phase-modulated hard-to-soft control. With any single- or multiple-source MRI dataset, MRPD's performance is boosted universally by a lightweight MRAdapter that only finetunes the LLDM's autoencoder. Experiments on FastMRI and IXI show that MRPD is the only model that supports both MRI database-free and database-available scenarios and attains the best generalizability towards out-of-domain (OOD) samplings, contrasts, and organs among compared unsupervised, supervised, and MRI diffusion methods. To our knowledge, MRPD is the first method that empirically shows the universal prowess of an LLDM pre-trained on vast natural images for MRI. Our official implementation is at https://github.com/Z7Gao/MRPD.

Ziqi Gao, Chenyi Zi, Zijing Liu et al.

Protein-protein interactions (PPIs) are fundamental to cellular function and disease mechanisms. Current learning-based PPI predictors focus on learning powerful protein representations but neglect designing specialized classification heads. They mainly rely on generic aggregating methods like concatenation or dot products, which lack biological insight. Motivated by the biological "L3 rule", where multiple length-3 paths between a pair of proteins indicate their interaction likelihood, our study addresses this gap by designing a biologically informed PPI classifier. In this paper, we provide empirical evidence that popular PPI datasets strongly support the L3 rule. We propose an L3-path-regularized graph prompt learning method called L3-PPI, which can generate a prompt graph with virtual L3 paths based on protein representations and controls the number of paths. L3-PPI reformulates the classification of protein embedding pairs into a graph-level classification task over the generated prompt graph. This lightweight module seamlessly integrates with PPI predictors as a plug-and-play component, injecting the interaction prior of complementarity to enhance performance. Extensive experiments show that L3-PPI achieves superior performance enhancements over advanced competitors.

Yulin Zhang, He Cao, Zihao Jiang et al.

Designing proteins with desired functions or properties represents a core goal in synthetic biology and drug discovery. Recent advances in protein language models (PLMs) have enabled the generation of highly designable protein sequences, while preference alignment provides a promising way to steer designs toward desired functions and properties. Nevertheless, they often trigger catastrophic forgetting of pretrained knowledge, degrading basic designability and failing to balance multiple competing objectives. To address these issues, we draw inspiration from On-Policy Distillation (OPD), an advanced post-training method renowned for mitigating catastrophic forgetting through its mode-seeking nature. In this work, we propose ProteinOPD, a multi-objective preference alignment framework that can effectively balance multiple preference objectives while maintaining the inherent designability of PLMs. ProteinOPD adapts a pretrained PLM into preference-specific teachers and distills their knowledge into a shared student via token-level OPD on the student's own trajectories. During this process, the student is aligned to a unique normalized geometric consensus of weighted teachers while ensuring bounded optimization under conflicts. This bridges the gap for OPD in multi-objective/teacher alignment. Extensive experiments show that ProteinOPD achieves substantial gains on target preference objectives without compromising the designability, with an 8x training speedup over RL-based alignment competitors.

Ziqi Gao, Yaotian Zhu, Qingcheng Zeng et al.

Probing studies what information is encoded in a frozen LLM's layer representations by training a lightweight predictor on top of them. Beyond analysis, probes are often used operationally in probe-then-steer pipelines: a learned concept vector is extracted from a probe and injected via additive activation steering by adding it to a layer representation during the forward pass. The effectiveness of this pipeline hinges on estimating concept vectors that are accurate, directionally stable under ablation, and inexpensive to obtain. Motivated by these desiderata, we propose RAPTOR (Ridge-Adaptive Logistic Probe), a simple L2-regularized logistic probe whose validation-tuned ridge strength yields concept vectors from normalized weights. Across extensive experiments on instruction-tuned LLMs and human-written concept datasets, RAPTOR matches or exceeds strong baselines in accuracy while achieving competitive directional stability and substantially lower training cost; these quantitative results are supported by qualitative downstream steering demonstrations. Finally, using the Convex Gaussian Min-max Theorem (CGMT), we provide a mechanistic characterization of ridge logistic regression in an idealized Gaussian teacher-student model in the high-dimensional few-shot regime, explaining how penalty strength mediates probe accuracy and concept-vector stability and yielding structural predictions that qualitatively align with trends observed on real LLM embeddings.

Ziqi Gao, Weikai Huang, Jieyu Zhang et al.

Recent advances in text-to-vision generation excel in visual fidelity but struggle with compositional generalization and semantic alignment. Existing datasets are noisy and weakly compositional, limiting models' understanding of complex scenes, while scalable solutions for dense, high-quality annotations remain a challenge. We introduce Generate Any Scene, a data engine that systematically enumerates scene graphs representing the combinatorial array of possible visual scenes. Generate Any Scene dynamically constructs scene graphs of varying complexity from a structured taxonomy of objects, attributes, and relations. Given a sampled scene graph, Generate Any Scene translates it into a caption for text-to-image or text-to-video generation; it also translates it into a set of visual question answers that allow automatic evaluation and reward modeling of semantic alignment. Using Generate Any Scene, we first design a self-improving framework where models iteratively enhance their performance using generated data. Stable Diffusion v1.5 achieves an average 4% improvement over baselines and surpassing fine-tuning on CC3M. Second, we also design a distillation algorithm to transfer specific strengths from proprietary models to their open-source counterparts. Using fewer than 800 synthetic captions, we fine-tune Stable Diffusion v1.5 and achieve a 10% increase in TIFA score on compositional and hard concept generation. Third, we create a reward model to align model generation with semantic accuracy at a low cost. Using GRPO algorithm, we fine-tune SimpleAR-0.5B-SFT and surpass CLIP-based methods by +5% on DPG-Bench. Finally, we apply these ideas to the downstream task of content moderation where we train models to identify challenging cases by learning from synthetic data.

Ziqi Gao, Wendi Yang, Yujia Li et al.

Non-semantic context information is crucial for visual recognition, as the human visual perception system first uses global statistics to process scenes rapidly before identifying specific objects. However, while semantic information is increasingly incorporated into computer vision tasks such as image reconstruction, non-semantic information, such as global spatial structures, is often overlooked. To bridge the gap, we propose a biologically informed non-semantic context descriptor, \textbf{MS-Glance}, along with the Glance Index Measure for comparing two images. A Global Glance vector is formulated by randomly retrieving pixels based on a perception-driven rule from an image to form a vector representing non-semantic global context, while a local Glance vector is a flattened local image window, mimicking a zoom-in observation. The Glance Index is defined as the inner product of two standardized sets of Glance vectors. We evaluate the effectiveness of incorporating Glance supervision in two reconstruction tasks: image fitting with implicit neural representation (INR) and undersampled MRI reconstruction. Extensive experimental results show that MS-Glance outperforms existing image restoration losses across both natural and medical images. The code is available at \url{https://github.com/Z7Gao/MSGlance}.

Ziqi Gao, Tao Feng, Jiaxuan You et al.

AlphaFold can be used for both single-chain and multi-chain protein structure prediction, while the latter becomes extremely challenging as the number of chains increases. In this work, by taking each chain as a node and assembly actions as edges, we show that an acyclic undirected connected graph can be used to predict the structure of multi-chain protein complexes (a.k.a., protein complex modelling, PCM). However, there are still two challenges: 1) The huge combinatorial optimization space of $N^{N-2}$ ($N$ is the number of chains) for the PCM problem can easily lead to high computational cost. 2) The scales of protein complexes exhibit distribution shift due to variance in chain numbers, which calls for the generalization in modelling complexes of various scales. To address these challenges, we propose GAPN, a Generative Adversarial Policy Network powered by domain-specific rewards and adversarial loss through policy gradient for automatic PCM prediction. Specifically, GAPN learns to efficiently search through the immense assembly space and optimize the direct docking reward through policy gradient. Importantly, we design an adversarial reward function to enhance the receptive field of our model. In this way, GAPN will simultaneously focus on a specific batch of complexes and the global assembly rules learned from complexes with varied chain numbers. Empirically, we have achieved both significant accuracy (measured by RMSD and TM-Score) and efficiency improvements compared to leading PCM softwares.

Yifan Niu, Ziqi Gao, Tingyang Xu et al.

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we introduce InversionGNN framework, an effective yet sample-efficient dual-path graph neural network (GNN) for multi-objective drug discovery. In the direct prediction path of InversionGNN, we train the model for multi-property prediction to acquire knowledge of the optimal combination of functional groups. Then the learned chemical knowledge helps the inversion generation path to generate molecules with required properties. In order to decode the complex knowledge of multiple properties in the inversion path, we propose a gradient-based Pareto search method to balance conflicting properties and generate Pareto optimal molecules. Additionally, InversionGNN is able to search the full Pareto front approximately in discrete chemical space. Comprehensive experimental evaluations show that InversionGNN is both effective and sample-efficient in various discrete multi-objective settings including drug discovery.

Guanlue Li, Chenran Jiang, Ziqi Gao et al.

Effective generation of molecular structures, or new chemical entities, that bind to target proteins is crucial for lead identification and optimization in drug discovery. Despite advancements in atom- and motif-wise deep learning models for 3D molecular generation, current methods often struggle with validity and reliability. To address these issues, we develop the Atom-Motif Consistency Diffusion Model (AMDiff), utilizing a joint-training paradigm for multi-view learning. This model features a hierarchical diffusion architecture that integrates both atom- and motif-level views of molecules, allowing for comprehensive exploration of complementary information. By leveraging classifier-free guidance and incorporating binding site features as conditional inputs, AMDiff ensures robust molecule generation across diverse targets. Compared to existing approaches, AMDiff exhibits superior validity and novelty in generating molecules tailored to fit various protein pockets. Case studies targeting protein kinases, including Anaplastic Lymphoma Kinase (ALK) and Cyclin-dependent kinase 4 (CDK4), demonstrate the model's capability in structure-based de novo drug design. Overall, AMDiff bridges the gap between atom-view and motif-view drug discovery and speeds up the process of target-aware molecular generation.

Ziqi Gao, Yue Zhang, Xinwen Liu et al.

Multi-contrast (MC) Magnetic Resonance Imaging (MRI) reconstruction aims to incorporate a reference image of auxiliary modality to guide the reconstruction process of the target modality. Known MC reconstruction methods perform well with a fully sampled reference image, but usually exhibit inferior performance, compared to single-contrast (SC) methods, when the reference image is missing or of low quality. To address this issue, we propose DuDoUniNeXt, a unified dual-domain MRI reconstruction network that can accommodate to scenarios involving absent, low-quality, and high-quality reference images. DuDoUniNeXt adopts a hybrid backbone that combines CNN and ViT, enabling specific adjustment of image domain and k-space reconstruction. Specifically, an adaptive coarse-to-fine feature fusion module (AdaC2F) is devised to dynamically process the information from reference images of varying qualities. Besides, a partially shared shallow feature extractor (PaSS) is proposed, which uses shared and distinct parameters to handle consistent and discrepancy information among contrasts. Experimental results demonstrate that the proposed model surpasses state-of-the-art SC and MC models significantly. Ablation studies show the effectiveness of the proposed hybrid backbone, AdaC2F, PaSS, and the dual-domain unified learning scheme.

Ziqi Gao, Qiufu Li, Linlin Shen

Compared to 2D data, the scale of point cloud data in different domains available for training, is quite limited. Researchers have been trying to combine these data of different domains for masked autoencoder (MAE) pre-training to leverage such a data scarcity issue. However, the prior knowledge learned from mixed domains may not align well with the downstream 3D point cloud analysis tasks, leading to degraded performance. To address such an issue, we propose the Domain-Adaptive Point Cloud Masked Autoencoder (DAP-MAE), an MAE pre-training method, to adaptively integrate the knowledge of cross-domain datasets for general point cloud analysis. In DAP-MAE, we design a heterogeneous domain adapter that utilizes an adaptation mode during pre-training, enabling the model to comprehensively learn information from point clouds across different domains, while employing a fusion mode in the fine-tuning to enhance point cloud features. Meanwhile, DAP-MAE incorporates a domain feature generator to guide the adaptation of point cloud features to various downstream tasks. With only one pre-training, DAP-MAE achieves excellent performance across four different point cloud analysis tasks, reaching 95.18% in object classification on ScanObjectNN and 88.45% in facial expression recognition on Bosphorus.

Weikai Huang, Jieyu Zhang, Taoyang Jia et al.

Visual grouping -- operationalized through tasks such as instance segmentation, visual grounding, and object detection -- enables applications ranging from robotic perception to photo editing. These fundamental problems in computer vision are powered by large-scale, painstakingly annotated datasets. Despite their impact, these datasets are costly to build, biased in coverage, and difficult to scale. Synthetic datasets offer a promising alternative but struggle with flexibility, accuracy, and compositional diversity. We introduce Synthetic Object Compositions (SOC), an accurate and scalable data synthesis pipeline via a novel object-centric composition strategy. It composes high-quality synthetic object segments into new images using 3D geometric layout augmentation and camera configuration augmentation with generative harmonization and mask-area-weighted blending, yielding accurate and diverse masks, boxes, and referring expressions. Models trained on just 100K of our synthetic images outperform those trained on larger real datasets (GRIT 20M, V3Det 200K) and synthetic pipelines (Copy-Paste, X-Paste, SynGround, SegGen) by +24-36% -- achieving +10.9 AP on LVIS and +8.4 NAcc on gRefCOCO. Beyond the general open-vocabulary setup, SOC also enables controllable dataset construction for different use cases and boosts performance in both low-data and closed-vocabulary scenarios. Augmenting LVIS and COCO with synthetic object segments delivers strong performance across different real-data scales and yields even greater improvements under extremely limited real-data conditions, including +6.59 AP on a 1% COCO data setup. Furthermore, this controllability enables targeted data generation for intra-class referring, a diagnostic grounding task we propose that requires fine-grained attribute discrimination.

Jiashun Cheng, Aochuan Chen, Nuo Chen et al.

Low-Rank Adaptation (LoRA) has emerged as a prominent technique for fine-tuning large foundation models. Despite its successes, the substantial parameter redundancy, which limits the capacity and efficiency of LoRA, has been recognized as a bottleneck. In this work, we systematically investigate the impact of redundancy in fine-tuning LoRA and reveal that reducing density redundancy does not degrade expressiveness. Based on this insight, we introduce \underline{S}pectral-\underline{e}ncoding \underline{L}ow-\underline{R}ank \underline{A}daptation (SeLoRA), which harnesses the robust expressiveness of spectral bases to re-parameterize LoRA from a sparse spectral subspace. Designed with simplicity, SeLoRA enables seamless integration with various LoRA variants for performance boosting, serving as a scalable plug-and-play framework. Extensive experiments substantiate that SeLoRA achieves greater efficiency with fewer parameters, delivering superior performance enhancements over strong baselines on various downstream tasks, including commonsense reasoning, math reasoning, and code generation.

Chenhao Zheng, Jieyu Zhang, Mohammadreza Salehi et al.

Effective video tokenization is critical for scaling transformer models for long videos. Current approaches tokenize videos using space-time patches, leading to excessive tokens and computational inefficiencies. The best token reduction strategies degrade performance and barely reduce the number of tokens when the camera moves. We introduce grounded video tokenization, a paradigm that organizes tokens based on panoptic sub-object trajectories rather than fixed patches. Our method aligns with fundamental perceptual principles, ensuring that tokenization reflects scene complexity rather than video duration. We propose TrajViT, a video encoder that extracts object trajectories and converts them into semantically meaningful tokens, significantly reducing redundancy while maintaining temporal coherence. Trained with contrastive learning, TrajViT significantly outperforms space-time ViT (ViT3D) across multiple video understanding benchmarks, e.g., TrajViT outperforms ViT3D by a large margin of 6% top-5 recall in average at video-text retrieval task with 10x token deduction. We also show TrajViT as a stronger model than ViT3D for being the video encoder for modern VideoLLM, obtaining an average of 5.2% performance improvement across 6 VideoQA benchmarks while having 4x faster training time and 18x less inference FLOPs. TrajViT is the first efficient encoder to consistently outperform ViT3D across diverse video analysis tasks, making it a robust and scalable solution.

Aochuan Chen, Yifan Niu, Ziqi Gao et al.

The LifeTime Value (LTV) prediction, which endeavors to forecast the cumulative purchase contribution of a user to a particular item, remains a vital challenge that advertisers are keen to resolve. A precise LTV prediction system enhances the alignment of user interests with meticulously designed advertisements, thereby generating substantial profits for advertisers. Nonetheless, this issue is complicated by the paucity of data typically observed in real-world advertising scenarios. The purchase rate among registered users is often as critically low as 0.1%, resulting in a dataset where the majority of users make only several purchases. Consequently, there is insufficient supervisory signal for effectively training the LTV prediction model. An additional challenge emerges from the interdependencies among tasks with high correlation. It is a common practice to estimate a user's contribution to a game over a specified temporal interval. Varying the lengths of these intervals corresponds to distinct predictive tasks, which are highly correlated. For instance, predictions over a 7-day period are heavily reliant on forecasts made over a 3-day period, where exceptional cases can adversely affect the accuracy of both tasks. In order to comprehensively address the aforementioned challenges, we introduce an innovative framework denoted as Graph-Represented Pareto-Optimal LifeTime Value prediction (GRePO-LTV). Graph representation learning is initially employed to address the issue of data scarcity. Subsequently, Pareto-Optimization is utilized to manage the interdependence of prediction tasks.