Chemical knowledge-informed framework for privacy-aware retrosynthesis learning

Chemical reaction data is a pivotal asset, driving advances in competitive fields such as pharmaceuticals, materials science, and industrial chemistry. Its proprietary nature renders it sensitive, as it often includes confidential insights and competitive advantages organizations strive to protect. However, in contrast to this need for confidentiality, the current standard training paradigm for machine learning-based retrosynthesis gathers reaction data from multiple sources into one single edge to train prediction models. This paradigm poses considerable privacy risks as it necessitates broad data availability across organizational boundaries and frequent data transmission between entities, potentially exposing proprietary information to unauthorized access or interception during storage and transfer. In the present study, we introduce the chemical knowledge-informed framework (CKIF), a privacy-preserving approach for learning retrosynthesis models. CKIF enables distributed training across multiple chemical organizations without compromising the confidentiality of proprietary reaction data. Instead of gathering raw reaction data, CKIF learns retrosynthesis models through iterative, chemical knowledge-informed aggregation of model parameters. In particular, the chemical properties of predicted reactants are leveraged to quantitatively assess the observable behaviors of individual models, which in turn determines the adaptive weights used for model aggregation. On a variety of reaction datasets, CKIF outperforms several strong baselines by a clear margin (e.g., ~20% performance improvement over FedAvg on USPTO-50K), showing its feasibility and superiority to stimulate further research on privacy-preserving retrosynthesis.

SE(3)-Equivariant Ternary Complex Prediction Towards Target Protein Degradation

Targeted protein degradation (TPD) induced by small molecules has emerged as a rapidly evolving modality in drug discovery, targeting proteins traditionally considered "undruggable". Proteolysis-targeting chimeras (PROTACs) and molecular glue degraders (MGDs) are the primary small molecules that induce TPD. Both types of molecules form a ternary complex linking an E3 ligase with a target protein, a crucial step for drug discovery. While significant advances have been made in binary structure prediction for proteins and small molecules, ternary structure prediction remains challenging due to obscure interaction mechanisms and insufficient training data. Traditional methods relying on manually assigned rules perform poorly and are computationally demanding due to extensive random sampling. In this work, we introduce DeepTernary, a novel deep learning-based approach that directly predicts ternary structures in an end-to-end manner using an encoder-decoder architecture. DeepTernary leverages an SE(3)-equivariant graph neural network (GNN) with both intra-graph and ternary inter-graph attention mechanisms to capture intricate ternary interactions from our collected high-quality training dataset, TernaryDB. The proposed query-based Pocket Points Decoder extracts the 3D structure of the final binding ternary complex from learned ternary embeddings, demonstrating state-of-the-art accuracy and speed in existing PROTAC benchmarks without prior knowledge from known PROTACs. It also achieves notable accuracy on the more challenging MGD benchmark under the blind docking protocol. Remarkably, our experiments reveal that the buried surface area calculated from predicted structures correlates with experimentally obtained degradation potency-related metrics. Consequently, DeepTernary shows potential in effectively assisting and accelerating the development of TPDs for previously undruggable targets.

VideoGrain: Modulating Space-Time Attention for Multi-grained Video Editing

Recent advancements in diffusion models have significantly improved video generation and editing capabilities. However, multi-grained video editing, which encompasses class-level, instance-level, and part-level modifications, remains a formidable challenge. The major difficulties in multi-grained editing include semantic misalignment of text-to-region control and feature coupling within the diffusion model. To address these difficulties, we present VideoGrain, a zero-shot approach that modulates space-time (cross- and self-) attention mechanisms to achieve fine-grained control over video content. We enhance text-to-region control by amplifying each local prompt's attention to its corresponding spatial-disentangled region while minimizing interactions with irrelevant areas in cross-attention. Additionally, we improve feature separation by increasing intra-region awareness and reducing inter-region interference in self-attention. Extensive experiments demonstrate our method achieves state-of-the-art performance in real-world scenarios. Our code, data, and demos are available at https://knightyxp.github.io/VideoGrain_project_page/

OpenVox: Real-time Instance-level Open-vocabulary Probabilistic Voxel Representation

In recent years, vision-language models (VLMs) have advanced open-vocabulary mapping, enabling mobile robots to simultaneously achieve environmental reconstruction and high-level semantic understanding. While integrated object cognition helps mitigate semantic ambiguity in point-wise feature maps, efficiently obtaining rich semantic understanding and robust incremental reconstruction at the instance-level remains challenging. To address these challenges, we introduce OpenVox, a real-time incremental open-vocabulary probabilistic instance voxel representation. In the front-end, we design an efficient instance segmentation and comprehension pipeline that enhances language reasoning through encoding captions. In the back-end, we implement probabilistic instance voxels and formulate the cross-frame incremental fusion process into two subtasks: instance association and live map evolution, ensuring robustness to sensor and segmentation noise. Extensive evaluations across multiple datasets demonstrate that OpenVox achieves state-of-the-art performance in zero-shot instance segmentation, semantic segmentation, and open-vocabulary retrieval. Furthermore, real-world robotics experiments validate OpenVox's capability for stable, real-time operation.

Redistribute Ensemble Training for Mitigating Memorization in Diffusion Models

Diffusion models, known for their tremendous ability to generate high-quality samples, have recently raised concerns due to their data memorization behavior, which poses privacy risks. Recent methods for memory mitigation have primarily addressed the issue within the context of the text modality in cross-modal generation tasks, restricting their applicability to specific conditions. In this paper, we propose a novel method for diffusion models from the perspective of visual modality, which is more generic and fundamental for mitigating memorization. Directly exposing visual data to the model increases memorization risk, so we design a framework where models learn through proxy model parameters instead. Specially, the training dataset is divided into multiple shards, with each shard training a proxy model, then aggregated to form the final model. Additionally, practical analysis of training losses illustrates that the losses for easily memorable images tend to be obviously lower. Thus, we skip the samples with abnormally low loss values from the current mini-batch to avoid memorizing. However, balancing the need to skip memorization-prone samples while maintaining sufficient training data for high-quality image generation presents a key challenge. Thus, we propose IET-AGC+, which redistributes highly memorizable samples between shards, to mitigate these samples from over-skipping. Furthermore, we dynamically augment samples based on their loss values to further reduce memorization. Extensive experiments and analysis on four datasets show that our method successfully reduces memory capacity while maintaining performance. Moreover, we fine-tune the pre-trained diffusion models, e.g., Stable Diffusion, and decrease the memorization score by 46.7\%, demonstrating the effectiveness of our method. Code is available in: https://github.com/liuxiao-guan/IET_AGC.

From Image to Video: An Empirical Study of Diffusion Representations

Diffusion models have revolutionized generative modeling, enabling unprecedented realism in image and video synthesis. This success has sparked interest in leveraging their representations for visual understanding tasks. While recent works have explored this potential for image generation, the visual understanding capabilities of video diffusion models remain largely uncharted. To address this gap, we systematically compare the same model architecture trained for video versus image generation, analyzing the performance of their latent representations on various downstream tasks including image classification, action recognition, depth estimation, and tracking. Results show that video diffusion models consistently outperform their image counterparts, though we find a striking range in the extent of this superiority. We further analyze features extracted from different layers and with varying noise levels, as well as the effect of model size and training budget on representation and generation quality. This work marks the first direct comparison of video and image diffusion objectives for visual understanding, offering insights into the role of temporal information in representation learning.

DreamDPO: Aligning Text-to-3D Generation with Human Preferences via Direct Preference Optimization

Text-to-3D generation automates 3D content creation from textual descriptions, which offers transformative potential across various fields. However, existing methods often struggle to align generated content with human preferences, limiting their applicability and flexibility. To address these limitations, in this paper, we propose DreamDPO, an optimization-based framework that integrates human preferences into the 3D generation process, through direct preference optimization. Practically, DreamDPO first constructs pairwise examples, then compare their alignment with human preferences using reward or large multimodal models, and lastly optimizes the 3D representation with a preference-driven loss function. By leveraging pairwise comparison to reflect preferences, DreamDPO reduces reliance on precise pointwise quality evaluations while enabling fine-grained controllability through preference-guided optimization. Experiments demonstrate that DreamDPO achieves competitive results, and provides higher-quality and more controllable 3D content compared to existing methods. The code and models will be open-sourced.

BVINet: Unlocking Blind Video Inpainting with Zero Annotations

Video inpainting aims to fill in corrupted regions of the video with plausible contents. Existing methods generally assume that the locations of corrupted regions are known, focusing primarily on the "how to inpaint". This reliance necessitates manual annotation of the corrupted regions using binary masks to indicate "whereto inpaint". However, the annotation of these masks is labor-intensive and expensive, limiting the practicality of current methods. In this paper, we expect to relax this assumption by defining a new blind video inpainting setting, enabling the networks to learn the mapping from corrupted video to inpainted result directly, eliminating the need of corrupted region annotations. Specifically, we propose an end-to-end blind video inpainting network (BVINet) to address both "where to inpaint" and "how to inpaint" simultaneously. On the one hand, BVINet can predict the masks of corrupted regions by detecting semantic-discontinuous regions of the frame and utilizing temporal consistency prior of the video. On the other hand, the predicted masks are incorporated into the BVINet, allowing it to capture valid context information from uncorrupted regions to fill in corrupted ones. Besides, we introduce a consistency loss to regularize the training parameters of BVINet. In this way, mask prediction and video completion mutually constrain each other, thereby maximizing the overall performance of the trained model. Furthermore, we customize a dataset consisting of synthetic corrupted videos, real-world corrupted videos, and their corresponding completed videos. This dataset serves as a valuable resource for advancing blind video inpainting research. Extensive experimental results demonstrate the effectiveness and superiority of our method.

Prompt-Aware Controllable Shadow Removal

Shadow removal aims to restore the image content in shadowed regions. While deep learning-based methods have shown promising results, they still face key challenges: 1) uncontrolled removal of all shadows, or 2) controllable removal but heavily relies on precise shadow region masks.To address these issues, we introduce a novel paradigm: prompt-aware controllable shadow removal. Unlike existing approaches, our paradigm allows for targeted shadow removal from specific subjects based on user prompts (e.g., dots, lines, or subject masks). This approach eliminates the need for shadow annotations and offers flexible, user-controlled shadow removal.Specifically, we propose an end-to-end learnable model, the \emph{\textbf{P}}rompt-\emph{\textbf{A}}ware \emph{\textbf{C}}ntrollable \emph{\textbf{S}}hadow \emph{\textbf{R}}emoval \emph{\textbf{Net}}work (PACSRNet). PACSRNet consists of two key modules: a prompt-aware module that generates shadow masks for the specified subject based on the user prompt, and a shadow removal module that uses the shadow prior from the first module to restore the content in the shadowed regions.Additionally, we enhance the shadow removal module by incorporating feature information from the prompt-aware module through a linear operation, providing prompt-guided support for shadow removal.Recognizing that existing shadow removal datasets lack diverse user prompts, we contribute a new dataset specifically designed for prompt-based controllable shadow removal.Extensive experimental results demonstrate the effectiveness and superiority of PACSRNet.

BrainGuard: Privacy-Preserving Multisubject Image Reconstructions from Brain Activities

Reconstructing perceived images from human brain activity forms a crucial link between human and machine learning through Brain-Computer Interfaces. Early methods primarily focused on training separate models for each individual to account for individual variability in brain activity, overlooking valuable cross-subject commonalities. Recent advancements have explored multisubject methods, but these approaches face significant challenges, particularly in data privacy and effectively managing individual variability. To overcome these challenges, we introduce BrainGuard, a privacy-preserving collaborative training framework designed to enhance image reconstruction from multisubject fMRI data while safeguarding individual privacy. BrainGuard employs a collaborative global-local architecture where individual models are trained on each subject's local data and operate in conjunction with a shared global model that captures and leverages cross-subject patterns. This architecture eliminates the need to aggregate fMRI data across subjects, thereby ensuring privacy preservation. To tackle the complexity of fMRI data, BrainGuard integrates a hybrid synchronization strategy, enabling individual models to dynamically incorporate parameters from the global model. By establishing a secure and collaborative training environment, BrainGuard not only protects sensitive brain data but also improves the image reconstructions accuracy. Extensive experiments demonstrate that BrainGuard sets a new benchmark in both high-level and low-level metrics, advancing the state-of-the-art in brain decoding through its innovative design.