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Applications · Neuroscience, Cognitive Science

Songlin Xu, Xinyu Zhang

Using deep neural networks as computational models to simulate cognitive processes can provide key insights into human behavioral dynamics. Challenges arise when environments are highly dynamic, obscuring stimulus-behavior relationships. However, the majority of current research focuses on simulating human cognitive behaviors under ideal conditions, neglecting the influence of environmental disturbances. We propose CogReact, which integrates drift-diffusion with deep reinforcement learning to simulate granular effects of dynamic environmental stimuli on the human cognitive process. Quantitatively, it improves cognition modeling by considering the temporal effect of environmental stimuli on the cognitive process and captures both subject-specific and stimuli-specific behavioral differences. Qualitatively, it captures general trends in the human cognitive process under stimuli. We examine our approach under diverse environmental influences across various cognitive tasks. Overall, it demonstrates a powerful, data-driven methodology to simulate, align with, and understand the vagaries of human cognitive response in dynamic contexts.

Applications · Computer Vision

Yushi Huang, Zining Wang, Ruihao Gong, Jing Liu, Xinjie Zhang, Jinyang Guo, Xianglong Liu, Jun Zhang

Diffusion Transformers (DiTs) excel in generative tasks but face practical deployment challenges due to high inference costs. Feature caching, which stores and retrieves redundant computations, offers the potential for acceleration. Existing learning-based caching, though adaptive, overlooks the impact of the prior timestep. It also suffers from misaligned objectives-*aligned predicted noise vs. high-quality images*-between training and inference. These two discrepancies compromise both performance and efficiency.To this end, we *harmonize* training and inference with a novel learning-based *caching* framework dubbed **HarmoniCa**. It first incorporates *Step-Wise Denoising Training* (SDT) to ensure the continuity of the denoising process, where prior steps can be leveraged. In addition, an *Image Error Proxy-Guided Objective* (IEPO) is applied to balance image quality against cache utilization through an efficient proxy to approximate the image error. Extensive experiments across $8$ models, $4$ samplers, and resolutions from $256\times256$ to $2K$ demonstrate superior performance and speedup of our framework. For instance, it achieves over $40\\%$ latency reduction (*i.e.*, $2.07\times$ theoretical speedup) and improved performance on PixArt-$\alpha$. Remarkably, our *image-free* approach reduces training time by $25\\%$ compared with the previous method. Our code is available at https://github.com/ModelTC/HarmoniCa.

Applications · Computer Vision

Hang Guo, Yawei Li, Tao Dai, Shutao Xia, Luca Benini

Fine-tuning pre-trained diffusion models under limited budgets has gained great success. In particular, the recent advances that directly fine-tune the quantized weights using Low-rank Adaptation (LoRA) further reduces training costs. Despite these progress, we point out that existing adaptation recipes are not inference-efficient. Specifically, additional post-training quantization (PTQ) on tuned weights is needed during deployment, which results in noticeable performance drop when the bit-width is low. Based on this observation, we introduce IntLoRA, which adapts quantized diffusion models with integer-type low-rank parameters, to include inference efficiency during tuning. Specifically, IntLoRA enables pre-trained weights to remain quantized during training, facilitating fine-tuning on consumer-level GPUs. During inference, IntLoRA weights can be seamlessly merged into pre-trained weights to directly obtain quantized downstream weights without PTQ. Extensive experiments show our IntLoRA achieves significant speedup on both training and inference without losing performance.

Deep Learning · Generative Models and Autoencoders

Xiancheng Sun, Senmao Ma, Shengxi Li, Mai Xu, Jingyuan Xia, Lai Jiang, Xin Deng, Jiali Wang

Panoramic image outpainting acts as a pivotal role in immersive content generation, allowing for seamless restoration and completion of panoramic content. Given the fact that the majority of generative outpainting solutions operates on planar images, existing methods for panoramic images address the sphere nature by soft regularisation during the end-to-end learning, which still fails to fully exploit the spherical content. In this paper, we set out the first attempt to impose the sphere nature in the design of diffusion model, such that the panoramic format is intrinsically ensured during the learning procedure, named as spherical-nested diffusion (SpND) model. This is achieved by employing spherical noise in the diffusion process to address the structural prior, together with a newly proposed spherical deformable convolution (SDC) module to intrinsically learn the panoramic knowledge. Upon this, the proposed method is effectively integrated into a pre-trained diffusion model, outperforming existing state-of-the-art methods for panoramic image outpainting. In particular, our SpND method reduces the FID values by more than 50\% against the state-of-the-art PanoDiffusion method. Codes are publicly available at \url{https://github.com/chronos123/SpND}.

Applications · Computer Vision

Kun Cheng, Xiao He, Lei Yu, Zhijun Tu, Mingrui Zhu, Nannan Wang, Xinbo Gao, Jie Hu

Diffusion models have transformed generative modeling but suffer from scalability limitations due to computational overhead and inflexible architectures that process all generative stages and tokens uniformly. In this work, we introduce Diff-MoE, a novel framework that combines Diffusion Transformers with Mixture-of-Experts to exploit both temporarily adaptability and spatial flexibility. Our design incorporates expert-specific timestep conditioning, allowing each expert to process different spatial tokens while adapting to the generative stage, to dynamically allocate resources based on both the temporal and spatial characteristics of the generative task. Additionally, we propose a globally-aware feature recalibration mechanism that amplifies the representational capacity of expert modules by dynamically adjusting feature contributions based on input relevance. Extensive experiments on image generation benchmarks demonstrate that Diff-MoE significantly outperforms state-of-the-art methods. Our work demonstrates the potential of integrating diffusion models with expert-based designs, offering a scalable and effective framework for advanced generative modeling.

Deep Learning · Generative Models and Autoencoders

Yaopei Zeng, Yuanpu Cao, Bochuan Cao, Yurui Chang, Jinghui Chen, Lu Lin

Recent advances in diffusion models have significantly enhanced the quality of image synthesis, yet they have also introduced serious safety concerns, particularly the generation of Not Safe for Work (NSFW) content. Previous research has demonstrated that adversarial prompts can be used to generate NSFW content. However, such adversarial text prompts are often easily detectable by text-based filters, limiting their efficacy. In this paper, we expose a previously overlooked vulnerability: adversarial image attacks targeting Image-to-Image (I2I) diffusion models. We propose AdvI2I, a novel framework that manipulates input images to induce diffusion models to generate NSFW content. By optimizing a generator to craft adversarial images, AdvI2I circumvents existing defense mechanisms, such as Safe Latent Diffusion (SLD), without altering the text prompts. Furthermore, we introduce AdvI2I-Adaptive, an enhanced version that adapts to potential countermeasures and minimizes the resemblance between adversarial images and NSFW concept embeddings, making the attack more resilient against defenses. Through extensive experiments, we demonstrate that both AdvI2I and AdvI2I-Adaptive can effectively bypass current safeguards, highlighting the urgent need for stronger security measures to address the misuse of I2I diffusion models.

Deep Learning · Foundation Models

Xianhang Li, Haoqin Tu, Mude Hui, Zeyu Wang, Bingchen Zhao, Junfei Xiao, Sucheng Ren, Jieru Mei, Qing Liu, Huangjie Zheng 等

Web-crawled image-text pairs are inherently noisy. Prior studies demonstrate that semantically aligning and enriching textual descriptions of these pairs can significantly enhance model training across various vision-language tasks, particularly text-to-image generation. However, large-scale investigations in this area remain predominantly closed-source. Our paper aims to bridge this community effort, leveraging the powerful and $\textit{open-sourced}$ LLaMA-3, a GPT-4 level LLM. Our recaptioning pipeline is simple: first, we fine-tune a LLaMA-3-8B powered LLaVA-1.5 and then employ it to recaption ~1.3 billion images from the DataComp-1B dataset. Our empirical results confirm that this enhanced dataset, Recap-DataComp-1B, offers substantial benefits in training advanced vision-language models. For discriminative models like CLIP, we observe an average of 3.1% enhanced zero-shot performance cross four cross-modal retrieval tasks using a mixed set of the original and our captions. For generative models like text-to-image Diffusion Transformers, the generated images exhibit a significant improvement in alignment with users' text instructions, especially in following complex queries. Our project page is https://www.haqtu.me/Recap-Datacomp-1B/.

Applications · Computer Vision

Qin Guo, Ailing Zeng, Dongxu Yue, Ceyuan Yang, Yang Cao, Hanzhong Guo, SHEN FEI, Wei Liu, Xihui Liu, Dan Xu

Although significant advancements have been achieved in the progress of keypoint-guided Text-to-Image diffusion models, existing mainstream keypoint-guided models encounter challenges in controlling the generation of more general non-rigid objects beyond humans (e.g., animals). Moreover, it is difficult to generate multiple overlapping humans and animals based on keypoint controls solely. These challenges arise from two main aspects: the inherent limitations of existing controllable methods and the lack of suitable datasets. First, we design a DiT-based framework, named UniMC, to explore unifying controllable multi-class image generation. UniMC integrates instance- and keypoint-level conditions into compact tokens, incorporating attributes such as class, bounding box, and keypoint coordinates. This approach overcomes the limitations of previous methods that struggled to distinguish instances and classes due to their reliance on skeleton images as conditions. Second, we propose HAIG-2.9M, a large-scale, high-quality, and diverse dataset designed for keypoint-guided human and animal image generation. HAIG-2.9M includes 786K images with 2.9M instances. This dataset features extensive annotations such as keypoints, bounding boxes, and fine-grained captions for both humans and animals, along with rigorous manual inspection to ensure annotation accuracy. Extensive experiments demonstrate the high quality of HAIG-2.9M and the effectiveness of UniMC, particularly in heavy occlusions and multi-class scenarios.

Applications · Computer Vision

Lufei Liu, Tor Aamodt

Graphics rendering applications increasingly leverage neural networks in tasks such as denoising, supersampling, and frame extrapolation to improve image quality while maintaining frame rates.The temporal coherence inherent in these tasks presents an opportunity to reuse intermediate results from previous frames and avoid redundant computations.Recent work has shown that caching intermediate features to be reused in subsequent inferences is an effective method to reduce latency in diffusion models.We extend this idea to real-time rendering and present ReFrame, which explores different caching policies to optimize trade-offs between quality and performance in rendering workloads.ReFrame can be applied to a variety of encoder-decoder style networks commonly found in rendering pipelines.Experimental results show that we achieve 1.4$\times$ speedup on average with negligible quality loss in three real-time rendering tasks.Code available: https://ubc-aamodt-group.github.io/reframe-layer-caching/

Deep Learning · Generative Models and Autoencoders

Chao Li, Jiawei Fan, Anbang Yao

In this paper, we present $Morse$, a simple dual-sampling framework for accelerating diffusion models losslessly. The key insight of Morse is to reformulate the iterative generation (from noise to data) process via taking advantage of fast jump sampling and adaptive residual feedback strategies. Specifically, Morse involves two models called $Dash$ and $Dot$ that interact with each other. The Dash model is just the pre-trained diffusion model of any type, but operates in a jump sampling regime, creating sufficient space for sampling efficiency improvement. The Dot model is significantly faster than the Dash model, which is learnt to generate residual feedback conditioned on the observations at the current jump sampling point on the trajectory of the Dash model, lifting the noise estimate to easily match the next-step estimate of the Dash model without jump sampling. By chaining the outputs of the Dash and Dot models run in a time-interleaved fashion, Morse exhibits the merit of flexibly attaining desired image generation performance while improving overall runtime efficiency. With our proposed weight sharing strategy between the Dash and Dot models, Morse is efficient for training and inference. Our method shows a lossless speedup of 1.78$\times$ to 3.31$\times$ on average over a wide range of sampling step budgets relative to 9 baseline diffusion models on 6 image generation tasks. Furthermore, we show that our method can be also generalized to improve the Latent Consistency Model (LCM-SDXL, which is already accelerated with consistency distillation technique) tailored for few-step text-to-image synthesis. The code and models are available at https://github.com/deep-optimization/Morse.

Deep Learning · Sequential Models, Time series

Elizabeth M Fons Etcheverry, Alejandro Sztrajman, Yousef El-Laham, Luciana Ferrer, Svitlana Vyetrenko, Manuela Veloso

Time series with missing or irregularly sampled data are a persistent challenge in machine learning. Many methods operate on the frequency-domain, relying on the Fast Fourier Transform (FFT) which assumes uniform sampling, therefore requiring prior interpolation that can distort the spectra. To address this limitation, we introduce a differentiable Lomb--Scargle layer that enables a reliable computation of the power spectrum of irregularly sampled data.We integrate this layer into a novel score-based diffusion model (LSCD) for time series imputation conditioned on the entire signal spectrum. Experiments on synthetic and real-world benchmarks demonstrate that our method recovers missing data more accurately than purely time-domain baselines, while simultaneously producing consistent frequency estimates. Crucially, our method can be easily integrated into learning frameworks, enabling broader adoption of spectral guidance in machine learning approaches involving incomplete or irregular data.

General Machine Learning · Hardware and Software

Ho Young Jhoo, Chung-Kil Hur, Nuno P. Lopes

The memory requirements of machine learning (ML) models has been growing quickly. However, the memory capacity of GPUs has not kept pace. Despite significant research on reducing the memory usage of ML models, the larger models do not fit in a single device. A popular solution to the memory capacity issue is to use multiple devices in parallel. In this paper, we focus on a particular form of parallelism called pipelining, as it offers a good balance between cost and performance for many ML models. We present Pfeife, the first tool that integrates with PyTorch to provide automatic pipelining of ML models. Pfeife intercepts the execution of models and parallelizes them transparently, requiring no manual work. We show that Pfeife can execute large models that would otherwise not run due to not fitting in a single device. Moreover, Pfeife can pipeline non-sequential models such as Stable Diffusion, which are not supported by existing pipelining parallelism tools. Pfeife outperforms state-of-the-art tools by up to 22%.

Applications · Chemistry, Physics, and Earth Sciences

Montgomery Bohde, Mrunali Manjrekar, Runzhong Wang, Shuiwang Ji, Connor Coley

Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation task is the conditional *de novo* generation of molecular structure given a mass spectrum. Toward a more accurate and efficient scientific discovery pipeline for small molecules, we present DiffMS, a formula-restricted encoder-decoder generative network that achieves state-of-the-art performance on this task. The encoder utilizes a transformer architecture and models mass spectra domain knowledge such as peak formulae and neutral losses, and the decoder is a discrete graph diffusion model restricted by the heavy-atom composition of a known chemical formula. To develop a robust decoder that bridges latent embeddings and molecular structures, we pretrain the diffusion decoder with fingerprint-structure pairs, which are available in virtually infinite quantities, compared to structure-spectrum pairs that number in the tens of thousands. Extensive experiments on established benchmarks show that DiffMS outperforms existing models on *de novo* molecule generation. We provide several ablations to demonstrate the effectiveness of our diffusion and pretraining approaches and show consistent performance scaling with increasing pretraining dataset size. DiffMS code is publicly available at https://github.com/coleygroup/DiffMS.

Probabilistic Methods

Taeyoung Yun, Kiyoung Om, Jaewoo Lee, Sujin Yun, Jinkyoo Park

Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications.While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of dimensionality and scaling to thousands of evaluations. Recently, leveraging generative models to solve black-box optimization problems has emerged as a promising framework.However, those methods often underperform compared to BO methods due to limited expressivity and difficulty of uncertainty estimation in high-dimensional spaces.To overcome these issues, we introduce \textbf{DiBO}, a novel framework for solving high-dimensional black-box optimization problems.Our method iterates two stages. First, we train a diffusion model to capture the data distribution and deep ensembles to predict function values with uncertainty quantification.Second, we cast the candidate selection as a posterior inference problem to balance exploration and exploitation in high-dimensional spaces. Concretely, we fine-tune diffusion models to amortize posterior inference.Extensive experiments demonstrate that our method outperforms state-of-the-art baselines across synthetic and real-world tasks. Our code is publicly available \href{https://github.com/umkiyoung/DiBO}{here}.

Applications · Computer Vision

Sen Xing, Muyan Zhong, Zeqiang Lai, Liangchen Li, Jiawen Liu, Yaohui Wang, Jifeng Dai, Wenhai Wang

In this work, we explore a cost-effective framework for multilingual image generation. We find that, unlike models tuned on high-quality images with multilingual annotations, leveraging text encoders pre-trained on widely available, noisy Internet image-text pairs significantly enhances data efficiency in text-to-image (T2I) generation across multiple languages. Based on this insight, we introduce MuLan,Multi-Language adapter, a lightweight language adapter with fewer than 20M parameters, trained alongside a frozen text encoder and image diffusion model. Compared to previous multilingual T2I models, this framework offers: (1) Cost efficiency. Using readily accessible English data and off-the-shelf multilingual text encoders minimizes the training cost; (2) High performance. Achieving comparablegeneration capabilities in over 110 languages with CLIP similarity scores nearly matching those in English (39.57 for English vs. 39.61 for other languages); and (3) Broad applicability. Seamlessly integrating with compatible community tools like LoRA, LCM, ControlNet, and IP-Adapter, expanding its potential use cases.

Reinforcement Learning · Planning

Kyowoon Lee, Jaesik Choi

Recent advances in diffusion-based generative modeling have demonstrated significant promise in tackling long-horizon, sparse-reward tasks by leveraging offline datasets. While these approaches have achieved promising results, their reliability remains inconsistent due to the inherent stochastic risk of producing infeasible trajectories, limiting their applicability in safety-critical applications. We identify that the primary cause of these failures is inaccurate guidance during the sampling procedure, and demonstrate the existence of manifold deviation by deriving a lower bound on the guidance gap. To address this challenge, we propose *Local Manifold Approximation and Projection* (LoMAP), a *training-free* method that projects the guided sample onto a low-rank subspace approximated from offline datasets, preventing infeasible trajectory generation. We validate our approach on standard offline reinforcement learning benchmarks that involve challenging long-horizon planning. Furthermore, we show that, as a standalone module, LoMAP can be incorporated into the hierarchical diffusion planner, providing further performance enhancements.

Applications · Chemistry, Physics, and Earth Sciences

Talal Widatalla, Richard Shuai, Brian Hie, Po-Ssu Huang

Leading deep learning-based methods for fixed-backbone protein sequence design do not model protein sidechain conformation during sequence generation despite the large role the three-dimensional arrangement of sidechain atoms play in protein conformation, stability, and overall protein function. Instead, these models implicitly reason about crucial sidechain interactions based solely on backbone geometry and amino-acid sequence. To address this, we present FAMPNN (Full-Atom MPNN), a sequence design method that explicitly models both sequence identity and sidechain conformation for each residue, where the per-token distribution of a residue’s discrete amino acid identity and its continuous sidechain conformation are learned with a combined categorical cross-entropy and diffusion loss objective. We demonstrate learning these distributions jointly is a highly synergistic task that both improves sequence recovery while achieving state-of-the-art sidechain packing. Furthermore, benefits from explicit full-atom modeling generalize from sequence recovery to practical protein design applications, such as zero-shot prediction of experimental binding and stability measurements.

Deep Learning · Generative Models and Autoencoders

Minghao Fu, Guo-Hua Wang, Liangfu Cao, Qing-Guo Chen, Zhao Xu, Weihua Luo, Kaifu Zhang

Diffusion models have emerged as a dominant approach for text-to-image generation. Key components such as the human preference alignment and classifier-free guidance play a crucial role in ensuring generation quality. However, their independent application in current text-to-image models continues to face significant challenges in achieving strong text-image alignment, high generation quality, and consistency with human aesthetic standards. In this work, we for the first time, explore facilitating the collaboration of human performance alignment and test-time sampling to unlock the potential of text-to-image models. Consequently, we introduce CHATS (Combining Human-Aligned optimization and Test-time Sampling), a novel generative framework that separately models the preferred and dispreferred distributions and employs a proxy-prompt-based sampling strategy to utilize the useful information contained in both distributions. We observe that CHATS exhibits exceptional data efficiency, achieving strong performance with only a small, high-quality funetuning dataset. Extensive experiments demonstrate that CHATS surpasses traditional preference alignment methods, setting new state-of-the-art across various standard benchmarks. The code is publicly available at github.com/AIDC-AI/CHATS.

Deep Learning · Generative Models and Autoencoders

Hansheng Chen, Kai Zhang, Hao Tan, Zexiang Xu, Fujun Luan, Leonidas Guibas, Gordon Wetzstein, Sai Bi

Diffusion models approximate the denoising distribution as a Gaussian and predict its mean, whereas flow matching models reparameterize the Gaussian mean as flow velocity. However, they underperform in few-step sampling due to discretization error and tend to produce over-saturated colors under classifier-free guidance (CFG). To address these limitations, we propose a novel Gaussian mixture flow matching (GMFlow) model: instead of predicting the mean, GMFlow predicts dynamic Gaussian mixture (GM) parameters to capture a multi-modal flow velocity distribution, which can be learned with a KL divergence loss. We demonstrate that GMFlow generalizes previous diffusion and flow matching models where a single Gaussian is learned with an $L_2$ denoising loss. For inference, we derive GM-SDE/ODE solvers that leverage analytic denoising distributions and velocity fields for precise few-step sampling. Furthermore, we introduce a novel probabilistic guidance scheme that mitigates the over-saturation issues of CFG and improves image generation quality. Extensive experiments demonstrate that GMFlow consistently outperforms flow matching baselines in generation quality, achieving a Precision of 0.942 with only 6 sampling steps on ImageNet 256$\times$256.

Applications · Chemistry, Physics, and Earth Sciences

Fanmeng Wang, Wentao Guo, Qi Ou, Hongshuai Wang, Haitao Lin, Hongteng Xu, Zhifeng Gao

Polymer conformation generation is a critical task that enables atomic-level studies of diverse polymer materials. While significant advances have been made in designing conformation generation methods for small molecules and proteins, these methods struggle to generate polymer conformations due to their unique structural characteristics.Meanwhile, the scarcity of polymer conformation datasets further limits the progress, making this important area largely unexplored.In this work, we propose PolyConf, a pioneering tailored polymer conformation generation method that leverages hierarchical generative models to unlock new possibilities.Specifically, we decompose the polymer conformation into a series of local conformations (i.e., the conformations of its repeating units), generating these local conformations through an autoregressive model, and then generating their orientation transformations via a diffusion model to assemble them into the complete polymer conformation.Moreover, we develop the first benchmark with a high-quality polymer conformation dataset derived from molecular dynamics simulations to boost related research in this area.The comprehensive evaluation demonstrates that PolyConf consistently outperforms existing conformation generation methods, thus facilitating advancements in polymer modeling and simulation.The whole work is available at https://polyconf-icml25.github.io.