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Dec 12

DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models

Molecular structure elucidation from spectra is a foundational problem in chemistry, with profound implications for compound identification, synthesis, and drug development. Traditional methods rely heavily on expert interpretation and lack scalability. Pioneering machine learning methods have introduced retrieval-based strategies, but their reliance on finite libraries limits generalization to novel molecules. Generative models offer a promising alternative, yet most adopt autoregressive SMILES-based architectures that overlook 3D geometry and struggle to integrate diverse spectral modalities. In this work, we present DiffSpectra, a generative framework that directly infers both 2D and 3D molecular structures from multi-modal spectral data using diffusion models. DiffSpectra formulates structure elucidation as a conditional generation process. Its denoising network is parameterized by Diffusion Molecule Transformer, an SE(3)-equivariant architecture that integrates topological and geometric information. Conditioning is provided by SpecFormer, a transformer-based spectral encoder that captures intra- and inter-spectral dependencies from multi-modal spectra. Extensive experiments demonstrate that DiffSpectra achieves high accuracy in structure elucidation, recovering exact structures with 16.01% top-1 accuracy and 96.86% top-20 accuracy through sampling. The model benefits significantly from 3D geometric modeling, SpecFormer pre-training, and multi-modal conditioning. These results highlight the effectiveness of spectrum-conditioned diffusion modeling in addressing the challenge of molecular structure elucidation. To our knowledge, DiffSpectra is the first framework to unify multi-modal spectral reasoning and joint 2D/3D generative modeling for de novo molecular structure elucidation.

MotionRAG: Motion Retrieval-Augmented Image-to-Video Generation

Image-to-video generation has made remarkable progress with the advancements in diffusion models, yet generating videos with realistic motion remains highly challenging. This difficulty arises from the complexity of accurately modeling motion, which involves capturing physical constraints, object interactions, and domain-specific dynamics that are not easily generalized across diverse scenarios. To address this, we propose MotionRAG, a retrieval-augmented framework that enhances motion realism by adapting motion priors from relevant reference videos through Context-Aware Motion Adaptation (CAMA). The key technical innovations include: (i) a retrieval-based pipeline extracting high-level motion features using video encoder and specialized resamplers to distill semantic motion representations; (ii) an in-context learning approach for motion adaptation implemented through a causal transformer architecture; (iii) an attention-based motion injection adapter that seamlessly integrates transferred motion features into pretrained video diffusion models. Extensive experiments demonstrate that our method achieves significant improvements across multiple domains and various base models, all with negligible computational overhead during inference. Furthermore, our modular design enables zero-shot generalization to new domains by simply updating the retrieval database without retraining any components. This research enhances the core capability of video generation systems by enabling the effective retrieval and transfer of motion priors, facilitating the synthesis of realistic motion dynamics.

  • 5 authors
·
Sep 30 2

DiffusionRet: Generative Text-Video Retrieval with Diffusion Model

Existing text-video retrieval solutions are, in essence, discriminant models focused on maximizing the conditional likelihood, i.e., p(candidates|query). While straightforward, this de facto paradigm overlooks the underlying data distribution p(query), which makes it challenging to identify out-of-distribution data. To address this limitation, we creatively tackle this task from a generative viewpoint and model the correlation between the text and the video as their joint probability p(candidates,query). This is accomplished through a diffusion-based text-video retrieval framework (DiffusionRet), which models the retrieval task as a process of gradually generating joint distribution from noise. During training, DiffusionRet is optimized from both the generation and discrimination perspectives, with the generator being optimized by generation loss and the feature extractor trained with contrastive loss. In this way, DiffusionRet cleverly leverages the strengths of both generative and discriminative methods. Extensive experiments on five commonly used text-video retrieval benchmarks, including MSRVTT, LSMDC, MSVD, ActivityNet Captions, and DiDeMo, with superior performances, justify the efficacy of our method. More encouragingly, without any modification, DiffusionRet even performs well in out-domain retrieval settings. We believe this work brings fundamental insights into the related fields. Code is available at https://github.com/jpthu17/DiffusionRet.

  • 8 authors
·
Mar 17, 2023

GenIR: Generative Visual Feedback for Mental Image Retrieval

Vision-language models (VLMs) have shown strong performance on text-to-image retrieval benchmarks. However, bridging this success to real-world applications remains a challenge. In practice, human search behavior is rarely a one-shot action. Instead, it is often a multi-round process guided by clues in mind, that is, a mental image ranging from vague recollections to vivid mental representations of the target image. Motivated by this gap, we study the task of Mental Image Retrieval (MIR), which targets the realistic yet underexplored setting where users refine their search for a mentally envisioned image through multi-round interactions with an image search engine. Central to successful interactive retrieval is the capability of machines to provide users with clear, actionable feedback; however, existing methods rely on indirect or abstract verbal feedback, which can be ambiguous, misleading, or ineffective for users to refine the query. To overcome this, we propose GenIR, a generative multi-round retrieval paradigm leveraging diffusion-based image generation to explicitly reify the AI system's understanding at each round. These synthetic visual representations provide clear, interpretable feedback, enabling users to refine their queries intuitively and effectively. We further introduce a fully automated pipeline to generate a high-quality multi-round MIR dataset. Experimental results demonstrate that GenIR significantly outperforms existing interactive methods in the MIR scenario. This work establishes a new task with a dataset and an effective generative retrieval method, providing a foundation for future research in this direction.

  • 5 authors
·
Jun 6

ColorFlow: Retrieval-Augmented Image Sequence Colorization

Automatic black-and-white image sequence colorization while preserving character and object identity (ID) is a complex task with significant market demand, such as in cartoon or comic series colorization. Despite advancements in visual colorization using large-scale generative models like diffusion models, challenges with controllability and identity consistency persist, making current solutions unsuitable for industrial application.To address this, we propose ColorFlow, a three-stage diffusion-based framework tailored for image sequence colorization in industrial applications. Unlike existing methods that require per-ID finetuning or explicit ID embedding extraction, we propose a novel robust and generalizable Retrieval Augmented Colorization pipeline for colorizing images with relevant color references. Our pipeline also features a dual-branch design: one branch for color identity extraction and the other for colorization, leveraging the strengths of diffusion models. We utilize the self-attention mechanism in diffusion models for strong in-context learning and color identity matching. To evaluate our model, we introduce ColorFlow-Bench, a comprehensive benchmark for reference-based colorization. Results show that ColorFlow outperforms existing models across multiple metrics, setting a new standard in sequential image colorization and potentially benefiting the art industry. We release our codes and models on our project page: https://zhuang2002.github.io/ColorFlow/.

  • 7 authors
·
Dec 16, 2024 4

TANGO: Co-Speech Gesture Video Reenactment with Hierarchical Audio Motion Embedding and Diffusion Interpolation

We present TANGO, a framework for generating co-speech body-gesture videos. Given a few-minute, single-speaker reference video and target speech audio, TANGO produces high-fidelity videos with synchronized body gestures. TANGO builds on Gesture Video Reenactment (GVR), which splits and retrieves video clips using a directed graph structure - representing video frames as nodes and valid transitions as edges. We address two key limitations of GVR: audio-motion misalignment and visual artifacts in GAN-generated transition frames. In particular, (i) we propose retrieving gestures using latent feature distance to improve cross-modal alignment. To ensure the latent features could effectively model the relationship between speech audio and gesture motion, we implement a hierarchical joint embedding space (AuMoCLIP); (ii) we introduce the diffusion-based model to generate high-quality transition frames. Our diffusion model, Appearance Consistent Interpolation (ACInterp), is built upon AnimateAnyone and includes a reference motion module and homography background flow to preserve appearance consistency between generated and reference videos. By integrating these components into the graph-based retrieval framework, TANGO reliably produces realistic, audio-synchronized videos and outperforms all existing generative and retrieval methods. Our codes and pretrained models are available: https://pantomatrix.github.io/TANGO/

  • 7 authors
·
Oct 5, 2024

Diffusion-Link: Diffusion Probabilistic Model for Bridging the Audio-Text Modality Gap

Contrastive audio-language pretraining yields powerful joint representations, yet a persistent audio-text modality gap limits the benefits of coupling multimodal encoders with large language models (LLMs). We present Diffusion-Link, a diffusion-based modality-bridging module that generatively maps audio embeddings into the text-embedding distribution. The module is trained at the output embedding from the frozen multimodal encoder and implemented as a lightweight network with three residual MLP blocks. To assess the effect of Diffusion-Link on multimodal encoder-LLM coupling, we evaluate on Automatic Audio Captioning (AAC); to our knowledge, this is the first application of diffusion-based modality bridging to AAC. We report two results. (1) Modality-gap analysis: on similarity and geometric criteria, Diffusion-Link reduces the modality gap the most among prior diffusion-based methods and shows a collective migration of audio embeddings toward the text distribution. (2) Downstream AAC: attaching Diffusion-Link to the same multimodal LLM baseline achieves state-of-the-art on AudioCaps in both zero-shot and fully supervised captioning without external knowledge, with relative gains up to 52.5% and 7.5%, respectively. These findings show that closing the modality gap is pivotal for effective coupling between multimodal encoders and LLMs, and diffusion-based modality bridging offers a promising direction beyond knowledge-retrieval-centric designs. Code will be released upon acceptance https://github.com/DevKiHyun/Diffusion-Link

  • 5 authors
·
Oct 13 2

Is It Really Long Context if All You Need Is Retrieval? Towards Genuinely Difficult Long Context NLP

Improvements in language models' capabilities have pushed their applications towards longer contexts, making long-context evaluation and development an active research area. However, many disparate use-cases are grouped together under the umbrella term of "long-context", defined simply by the total length of the model's input, including - for example - Needle-in-a-Haystack tasks, book summarization, and information aggregation. Given their varied difficulty, in this position paper we argue that conflating different tasks by their context length is unproductive. As a community, we require a more precise vocabulary to understand what makes long-context tasks similar or different. We propose to unpack the taxonomy of long-context based on the properties that make them more difficult with longer contexts. We propose two orthogonal axes of difficulty: (I) Diffusion: How hard is it to find the necessary information in the context? (II) Scope: How much necessary information is there to find? We survey the literature on long-context, provide justification for this taxonomy as an informative descriptor, and situate the literature with respect to it. We conclude that the most difficult and interesting settings, whose necessary information is very long and highly diffused within the input, is severely under-explored. By using a descriptive vocabulary and discussing the relevant properties of difficulty in long-context, we can implement more informed research in this area. We call for a careful design of tasks and benchmarks with distinctly long context, taking into account the characteristics that make it qualitatively different from shorter context.

  • 6 authors
·
Jun 29, 2024 1

GenCAD: Image-Conditioned Computer-Aided Design Generation with Transformer-Based Contrastive Representation and Diffusion Priors

The creation of manufacturable and editable 3D shapes through Computer-Aided Design (CAD) remains a highly manual and time-consuming task, hampered by the complex topology of boundary representations of 3D solids and unintuitive design tools. While most work in the 3D shape generation literature focuses on representations like meshes, voxels, or point clouds, practical engineering applications demand the modifiability and manufacturability of CAD models and the ability for multi-modal conditional CAD model generation. This paper introduces GenCAD, a generative model that employs autoregressive transformers with a contrastive learning framework and latent diffusion models to transform image inputs into parametric CAD command sequences, resulting in editable 3D shape representations. Extensive evaluations demonstrate that GenCAD significantly outperforms existing state-of-the-art methods in terms of the unconditional and conditional generations of CAD models. Additionally, the contrastive learning framework of GenCAD facilitates the retrieval of CAD models using image queries from large CAD databases, which is a critical challenge within the CAD community. Our results provide a significant step forward in highlighting the potential of generative models to expedite the entire design-to-production pipeline and seamlessly integrate different design modalities.

  • 2 authors
·
Sep 8, 2024 1

Vivid-VR: Distilling Concepts from Text-to-Video Diffusion Transformer for Photorealistic Video Restoration

We present Vivid-VR, a DiT-based generative video restoration method built upon an advanced T2V foundation model, where ControlNet is leveraged to control the generation process, ensuring content consistency. However, conventional fine-tuning of such controllable pipelines frequently suffers from distribution drift due to limitations in imperfect multimodal alignment, resulting in compromised texture realism and temporal coherence. To tackle this challenge, we propose a concept distillation training strategy that utilizes the pretrained T2V model to synthesize training samples with embedded textual concepts, thereby distilling its conceptual understanding to preserve texture and temporal quality. To enhance generation controllability, we redesign the control architecture with two key components: 1) a control feature projector that filters degradation artifacts from input video latents to minimize their propagation through the generation pipeline, and 2) a new ControlNet connector employing a dual-branch design. This connector synergistically combines MLP-based feature mapping with cross-attention mechanism for dynamic control feature retrieval, enabling both content preservation and adaptive control signal modulation. Extensive experiments show that Vivid-VR performs favorably against existing approaches on both synthetic and real-world benchmarks, as well as AIGC videos, achieving impressive texture realism, visual vividness, and temporal consistency. The codes and checkpoints are publicly available at https://github.com/csbhr/Vivid-VR.

  • 6 authors
·
Aug 20

Visual Decoding and Reconstruction via EEG Embeddings with Guided Diffusion

How to decode human vision through neural signals has attracted a long-standing interest in neuroscience and machine learning. Modern contrastive learning and generative models improved the performance of fMRI-based visual decoding and reconstruction. However, the high cost and low temporal resolution of fMRI limit their applications in brain-computer interfaces (BCIs), prompting a high need for EEG-based visual reconstruction. In this study, we present an EEG-based visual reconstruction framework. It consists of a plug-and-play EEG encoder called the Adaptive Thinking Mapper (ATM), which is aligned with image embeddings, and a two-stage EEG guidance image generator that first transforms EEG features into image priors and then reconstructs the visual stimuli with a pre-trained image generator. Our approach allows EEG embeddings to achieve superior performance in image classification and retrieval tasks. Our two-stage image generation strategy vividly reconstructs images seen by humans. Furthermore, we analyzed the impact of signals from different time windows and brain regions on decoding and reconstruction. The versatility of our framework is demonstrated in the magnetoencephalogram (MEG) data modality. We report that EEG-based visual decoding achieves SOTA performance, highlighting the portability, low cost, and high temporal resolution of EEG, enabling a wide range of BCI applications. The code of ATM is available at https://github.com/dongyangli-del/EEG_Image_decode.

  • 5 authors
·
Mar 12, 2024

RAGDiffusion: Faithful Cloth Generation via External Knowledge Assimilation

Standard clothing asset generation involves creating forward-facing flat-lay garment images displayed on a clear background by extracting clothing information from diverse real-world contexts, which presents significant challenges due to highly standardized sampling distributions and precise structural requirements in the generated images. Existing models have limited spatial perception and often exhibit structural hallucinations in this high-specification generative task. To address this issue, we propose a novel Retrieval-Augmented Generation (RAG) framework, termed RAGDiffusion, to enhance structure determinacy and mitigate hallucinations by assimilating external knowledge from LLM and databases. RAGDiffusion consists of two core processes: (1) Retrieval-based structure aggregation, which employs contrastive learning and a Structure Locally Linear Embedding (SLLE) to derive global structure and spatial landmarks, providing both soft and hard guidance to counteract structural ambiguities; and (2) Omni-level faithful garment generation, which introduces a three-level alignment that ensures fidelity in structural, pattern, and decoding components within the diffusing. Extensive experiments on challenging real-world datasets demonstrate that RAGDiffusion synthesizes structurally and detail-faithful clothing assets with significant performance improvements, representing a pioneering effort in high-specification faithful generation with RAG to confront intrinsic hallucinations and enhance fidelity.

  • 9 authors
·
Nov 29, 2024

AutoLoRA: Automatic LoRA Retrieval and Fine-Grained Gated Fusion for Text-to-Image Generation

Despite recent advances in photorealistic image generation through large-scale models like FLUX and Stable Diffusion v3, the practical deployment of these architectures remains constrained by their inherent intractability to parameter fine-tuning. While low-rank adaptation (LoRA) have demonstrated efficacy in enabling model customization with minimal parameter overhead, the effective utilization of distributed open-source LoRA modules faces three critical challenges: sparse metadata annotation, the requirement for zero-shot adaptation capabilities, and suboptimal fusion strategies for multi-LoRA fusion strategies. To address these limitations, we introduce a novel framework that enables semantic-driven LoRA retrieval and dynamic aggregation through two key components: (1) weight encoding-base LoRA retriever that establishes a shared semantic space between LoRA parameter matrices and text prompts, eliminating dependence on original training data, and (2) fine-grained gated fusion mechanism that computes context-specific fusion weights across network layers and diffusion timesteps to optimally integrate multiple LoRA modules during generation. Our approach achieves significant improvement in image generation perfermance, thereby facilitating scalable and data-efficient enhancement of foundational models. This work establishes a critical bridge between the fragmented landscape of community-developed LoRAs and practical deployment requirements, enabling collaborative model evolution through standardized adapter integration.

  • 7 authors
·
Aug 4