Daily Papers

Diffusion models with their powerful expressivity and high sample quality have enabled many new applications and use-cases in various domains. For sample generation, these models rely on a denoising neural network that generates images by iterative denoising. Yet, the role of denoising network architecture is not well-studied with most efforts relying on convolutional residual U-Nets. In this paper, we study the effectiveness of vision transformers in diffusion-based generative learning. Specifically, we propose a new model, denoted as Diffusion Vision Transformers (DiffiT), which consists of a hybrid hierarchical architecture with a U-shaped encoder and decoder. We introduce a novel time-dependent self-attention module that allows attention layers to adapt their behavior at different stages of the denoising process in an efficient manner. We also introduce latent DiffiT which consists of transformer model with the proposed self-attention layers, for high-resolution image generation. Our results show that DiffiT is surprisingly effective in generating high-fidelity images, and it achieves state-of-the-art (SOTA) benchmarks on a variety of class-conditional and unconditional synthesis tasks. In the latent space, DiffiT achieves a new SOTA FID score of 1.73 on ImageNet-256 dataset. Repository: https://github.com/NVlabs/DiffiT

We show that diffusion models can achieve image sample quality superior to the current state-of-the-art generative models. We achieve this on unconditional image synthesis by finding a better architecture through a series of ablations. For conditional image synthesis, we further improve sample quality with classifier guidance: a simple, compute-efficient method for trading off diversity for fidelity using gradients from a classifier. We achieve an FID of 2.97 on ImageNet 128times128, 4.59 on ImageNet 256times256, and 7.72 on ImageNet 512times512, and we match BigGAN-deep even with as few as 25 forward passes per sample, all while maintaining better coverage of the distribution. Finally, we find that classifier guidance combines well with upsampling diffusion models, further improving FID to 3.94 on ImageNet 256times256 and 3.85 on ImageNet 512times512. We release our code at https://github.com/openai/guided-diffusion

Previous works (Donahue et al., 2018a; Engel et al., 2019a) have found that generating coherent raw audio waveforms with GANs is challenging. In this paper, we show that it is possible to train GANs reliably to generate high quality coherent waveforms by introducing a set of architectural changes and simple training techniques. Subjective evaluation metric (Mean Opinion Score, or MOS) shows the effectiveness of the proposed approach for high quality mel-spectrogram inversion. To establish the generality of the proposed techniques, we show qualitative results of our model in speech synthesis, music domain translation and unconditional music synthesis. We evaluate the various components of the model through ablation studies and suggest a set of guidelines to design general purpose discriminators and generators for conditional sequence synthesis tasks. Our model is non-autoregressive, fully convolutional, with significantly fewer parameters than competing models and generalizes to unseen speakers for mel-spectrogram inversion. Our pytorch implementation runs at more than 100x faster than realtime on GTX 1080Ti GPU and more than 2x faster than real-time on CPU, without any hardware specific optimization tricks.

Despite the remarkable developments achieved by recent 3D generation works, scaling these methods to geographic extents, such as modeling thousands of square kilometers of Earth's surface, remains an open challenge. We address this through a dual innovation in data infrastructure and model architecture. First, we introduce Aerial-Earth3D, the largest 3D aerial dataset to date, consisting of 50k curated scenes (each measuring 600m x 600m) captured across the U.S. mainland, comprising 45M multi-view Google Earth frames. Each scene provides pose-annotated multi-view images, depth maps, normals, semantic segmentation, and camera poses, with explicit quality control to ensure terrain diversity. Building on this foundation, we propose EarthCrafter, a tailored framework for large-scale 3D Earth generation via sparse-decoupled latent diffusion. Our architecture separates structural and textural generation: 1) Dual sparse 3D-VAEs compress high-resolution geometric voxels and textural 2D Gaussian Splats (2DGS) into compact latent spaces, largely alleviating the costly computation suffering from vast geographic scales while preserving critical information. 2) We propose condition-aware flow matching models trained on mixed inputs (semantics, images, or neither) to flexibly model latent geometry and texture features independently. Extensive experiments demonstrate that EarthCrafter performs substantially better in extremely large-scale generation. The framework further supports versatile applications, from semantic-guided urban layout generation to unconditional terrain synthesis, while maintaining geographic plausibility through our rich data priors from Aerial-Earth3D. Our project page is available at https://whiteinblue.github.io/earthcrafter/

Masked Diffusion Models (MDMs) provide an efficient non-causal alternative to autoregressive generation but often struggle with token dependencies and semantic incoherence due to their reliance on discrete marginal distributions. We address these limitations by shifting the diffusion process into a continuous sentence-level semantic space. We propose CRoCoDiL (Continuous and Robust Conditioned Diffusion for Language), a unified fine-tuning approach that jointly trains an encoder-demasker architecture, grounding the MDM demasking in continuous latent representations. This leads to the formation of a novel autoencoder in which decoding is obtained by an MDM algorithm. Relying on the same framework, we introduce two unconditional text synthesis algorithms: Continuous-Then-Discrete (ConThenDisc), a hybrid-diffusion approach that first generates latent representations in continuous space and then decodes these to tokens via an MDM, and Continuous-Within-Discrete (ConWithinDisc), a multi-diffusion strategy that refines latent representations throughout the discrete sampling process. Experiments using LLaDA show that our methods achieve superior generation quality and more than 10x faster sampling speeds in an unconditional setting.

Diffusion models have shown exceptional scaling properties in the image synthesis domain, and initial attempts have shown similar benefits for applying diffusion to unconditional text synthesis. Denoising diffusion models attempt to iteratively refine a sampled noise signal until it resembles a coherent signal (such as an image or written sentence). In this work we aim to see whether the benefits of diffusion models can also be realized for speech recognition. To this end, we propose a new way to perform speech recognition using a diffusion model conditioned on pretrained speech features. Specifically, we propose TransFusion: a transcribing diffusion model which iteratively denoises a random character sequence into coherent text corresponding to the transcript of a conditioning utterance. We demonstrate comparable performance to existing high-performing contrastive models on the LibriSpeech speech recognition benchmark. To the best of our knowledge, we are the first to apply denoising diffusion to speech recognition. We also propose new techniques for effectively sampling and decoding multinomial diffusion models. These are required because traditional methods of sampling from acoustic models are not possible with our new discrete diffusion approach. Code and trained models are available: https://github.com/RF5/transfusion-asr

Diffusion models (DMs) have achieved state-of-the-art results for image synthesis tasks as well as density estimation. Applied in the latent space of a powerful pretrained autoencoder (LDM), their immense computational requirements can be significantly reduced without sacrificing sampling quality. However, DMs and LDMs lack a semantically meaningful representation space as the diffusion process gradually destroys information in the latent variables. We introduce a framework for learning such representations with diffusion models (LRDM). To that end, a LDM is conditioned on the representation extracted from the clean image by a separate encoder. In particular, the DM and the representation encoder are trained jointly in order to learn rich representations specific to the generative denoising process. By introducing a tractable representation prior, we can efficiently sample from the representation distribution for unconditional image synthesis without training of any additional model. We demonstrate that i) competitive image generation results can be achieved with image-parameterized LDMs, ii) LRDMs are capable of learning semantically meaningful representations, allowing for faithful image reconstructions and semantic interpolations. Our implementation is available at https://github.com/jeremiastraub/diffusion.

Semantic image synthesis enables control over unconditional image generation by allowing guidance on what is being generated. We conditionally synthesize the latent space from a vector quantized model (VQ-model) pre-trained to autoencode images. Instead of training an autoregressive Transformer on separately learned conditioning latents and image latents, we find that jointly learning the conditioning and image latents significantly improves the modeling capabilities of the Transformer model. While our jointly trained VQ-model achieves a similar reconstruction performance to a vanilla VQ-model for both semantic and image latents, tying the two modalities at the autoencoding stage proves to be an important ingredient to improve autoregressive modeling performance. We show that our model improves semantic image synthesis using autoregressive models on popular semantic image datasets ADE20k, Cityscapes and COCO-Stuff.

Despite unconditional feature inversion being the foundation of many image synthesis applications, training an inverter demands a high computational budget, large decoding capacity and imposing conditions such as autoregressive priors. To address these limitations, we propose the use of adversarially robust representations as a perceptual primitive for feature inversion. We train an adversarially robust encoder to extract disentangled and perceptually-aligned image representations, making them easily invertible. By training a simple generator with the mirror architecture of the encoder, we achieve superior reconstruction quality and generalization over standard models. Based on this, we propose an adversarially robust autoencoder and demonstrate its improved performance on style transfer, image denoising and anomaly detection tasks. Compared to recent ImageNet feature inversion methods, our model attains improved performance with significantly less complexity.

Diffusion models are a new class of generative models, and have dramatically promoted image generation with unprecedented quality and diversity. Existing diffusion models mainly try to reconstruct input image from a corrupted one with a pixel-wise or feature-wise constraint along spatial axes. However, such point-based reconstruction may fail to make each predicted pixel/feature fully preserve its neighborhood context, impairing diffusion-based image synthesis. As a powerful source of automatic supervisory signal, context has been well studied for learning representations. Inspired by this, we for the first time propose ConPreDiff to improve diffusion-based image synthesis with context prediction. We explicitly reinforce each point to predict its neighborhood context (i.e., multi-stride features/tokens/pixels) with a context decoder at the end of diffusion denoising blocks in training stage, and remove the decoder for inference. In this way, each point can better reconstruct itself by preserving its semantic connections with neighborhood context. This new paradigm of ConPreDiff can generalize to arbitrary discrete and continuous diffusion backbones without introducing extra parameters in sampling procedure. Extensive experiments are conducted on unconditional image generation, text-to-image generation and image inpainting tasks. Our ConPreDiff consistently outperforms previous methods and achieves a new SOTA text-to-image generation results on MS-COCO, with a zero-shot FID score of 6.21.

Latent diffusion models (LDMs) dominate high-quality image generation, yet integrating representation learning with generative modeling remains a challenge. We introduce a novel generative image modeling framework that seamlessly bridges this gap by leveraging a diffusion model to jointly model low-level image latents (from a variational autoencoder) and high-level semantic features (from a pretrained self-supervised encoder like DINO). Our latent-semantic diffusion approach learns to generate coherent image-feature pairs from pure noise, significantly enhancing both generative quality and training efficiency, all while requiring only minimal modifications to standard Diffusion Transformer architectures. By eliminating the need for complex distillation objectives, our unified design simplifies training and unlocks a powerful new inference strategy: Representation Guidance, which leverages learned semantics to steer and refine image generation. Evaluated in both conditional and unconditional settings, our method delivers substantial improvements in image quality and training convergence speed, establishing a new direction for representation-aware generative modeling.

Tumor synthesis can generate examples that AI often misses or over-detects, improving AI performance by training on these challenging cases. However, existing synthesis methods, which are typically unconditional -- generating images from random variables -- or conditioned only by tumor shapes, lack controllability over specific tumor characteristics such as texture, heterogeneity, boundaries, and pathology type. As a result, the generated tumors may be overly similar or duplicates of existing training data, failing to effectively address AI's weaknesses. We propose a new text-driven tumor synthesis approach, termed TextoMorph, that provides textual control over tumor characteristics. This is particularly beneficial for examples that confuse the AI the most, such as early tumor detection (increasing Sensitivity by +8.5%), tumor segmentation for precise radiotherapy (increasing DSC by +6.3%), and classification between benign and malignant tumors (improving Sensitivity by +8.2%). By incorporating text mined from radiology reports into the synthesis process, we increase the variability and controllability of the synthetic tumors to target AI's failure cases more precisely. Moreover, TextoMorph uses contrastive learning across different texts and CT scans, significantly reducing dependence on scarce image-report pairs (only 141 pairs used in this study) by leveraging a large corpus of 34,035 radiology reports. Finally, we have developed rigorous tests to evaluate synthetic tumors, including Text-Driven Visual Turing Test and Radiomics Pattern Analysis, showing that our synthetic tumors is realistic and diverse in texture, heterogeneity, boundaries, and pathology.

Battery degradation remains a critical challenge in the pursuit of green technologies and sustainable energy solutions. Despite significant research efforts, predicting battery capacity loss accurately remains a formidable task due to its complex nature, influenced by both aging and cycling behaviors. To address this challenge, we introduce a novel general-purpose model for battery degradation prediction and synthesis, DiffBatt. Leveraging an innovative combination of conditional and unconditional diffusion models with classifier-free guidance and transformer architecture, DiffBatt achieves high expressivity and scalability. DiffBatt operates as a probabilistic model to capture uncertainty in aging behaviors and a generative model to simulate battery degradation. The performance of the model excels in prediction tasks while also enabling the generation of synthetic degradation curves, facilitating enhanced model training by data augmentation. In the remaining useful life prediction task, DiffBatt provides accurate results with a mean RMSE of 196 cycles across all datasets, outperforming all other models and demonstrating superior generalizability. This work represents an important step towards developing foundational models for battery degradation.

Due to the three-dimensional nature of CT- or MR-scans, generative modeling of medical images is a particularly challenging task. Existing approaches mostly apply patch-wise, slice-wise, or cascaded generation techniques to fit the high-dimensional data into the limited GPU memory. However, these approaches may introduce artifacts and potentially restrict the model's applicability for certain downstream tasks. This work presents WDM, a wavelet-based medical image synthesis framework that applies a diffusion model on wavelet decomposed images. The presented approach is a simple yet effective way of scaling diffusion models to high resolutions and can be trained on a single 40 GB GPU. Experimental results on BraTS and LIDC-IDRI unconditional image generation at a resolution of 128 times 128 times 128 show state-of-the-art image fidelity (FID) and sample diversity (MS-SSIM) scores compared to GANs, Diffusion Models, and Latent Diffusion Models. Our proposed method is the only one capable of generating high-quality images at a resolution of 256 times 256 times 256.

Controllable image synthesis models allow creation of diverse images based on text instructions or guidance from a reference image. Recently, denoising diffusion probabilistic models have been shown to generate more realistic imagery than prior methods, and have been successfully demonstrated in unconditional and class-conditional settings. We investigate fine-grained, continuous control of this model class, and introduce a novel unified framework for semantic diffusion guidance, which allows either language or image guidance, or both. Guidance is injected into a pretrained unconditional diffusion model using the gradient of image-text or image matching scores, without re-training the diffusion model. We explore CLIP-based language guidance as well as both content and style-based image guidance in a unified framework. Our text-guided synthesis approach can be applied to datasets without associated text annotations. We conduct experiments on FFHQ and LSUN datasets, and show results on fine-grained text-guided image synthesis, synthesis of images related to a style or content reference image, and examples with both textual and image guidance.

Denoising Diffusion Probabilistic Models (DDPMs) have achieved remarkable success in various image generation tasks compared with Generative Adversarial Nets (GANs). Recent work on semantic image synthesis mainly follows the de facto GAN-based approaches, which may lead to unsatisfactory quality or diversity of generated images. In this paper, we propose a novel framework based on DDPM for semantic image synthesis. Unlike previous conditional diffusion model directly feeds the semantic layout and noisy image as input to a U-Net structure, which may not fully leverage the information in the input semantic mask, our framework processes semantic layout and noisy image differently. It feeds noisy image to the encoder of the U-Net structure while the semantic layout to the decoder by multi-layer spatially-adaptive normalization operators. To further improve the generation quality and semantic interpretability in semantic image synthesis, we introduce the classifier-free guidance sampling strategy, which acknowledge the scores of an unconditional model for sampling process. Extensive experiments on three benchmark datasets demonstrate the effectiveness of our proposed method, achieving state-of-the-art performance in terms of fidelity (FID) and diversity (LPIPS).

By decomposing the image formation process into a sequential application of denoising autoencoders, diffusion models (DMs) achieve state-of-the-art synthesis results on image data and beyond. Additionally, their formulation allows for a guiding mechanism to control the image generation process without retraining. However, since these models typically operate directly in pixel space, optimization of powerful DMs often consumes hundreds of GPU days and inference is expensive due to sequential evaluations. To enable DM training on limited computational resources while retaining their quality and flexibility, we apply them in the latent space of powerful pretrained autoencoders. In contrast to previous work, training diffusion models on such a representation allows for the first time to reach a near-optimal point between complexity reduction and detail preservation, greatly boosting visual fidelity. By introducing cross-attention layers into the model architecture, we turn diffusion models into powerful and flexible generators for general conditioning inputs such as text or bounding boxes and high-resolution synthesis becomes possible in a convolutional manner. Our latent diffusion models (LDMs) achieve a new state of the art for image inpainting and highly competitive performance on various tasks, including unconditional image generation, semantic scene synthesis, and super-resolution, while significantly reducing computational requirements compared to pixel-based DMs. Code is available at https://github.com/CompVis/latent-diffusion .

Scalable Vector Graphics (SVG) is a popular vector image format that offers good support for interactivity and animation. Despite its appealing characteristics, creating custom SVG content can be challenging for users due to the steep learning curve required to understand SVG grammars or get familiar with professional editing software. Recent advancements in text-to-image generation have inspired researchers to explore vector graphics synthesis using either image-based methods (i.e., text -> raster image -> vector graphics) combining text-to-image generation models with image vectorization, or language-based methods (i.e., text -> vector graphics script) through pretrained large language models. However, these methods still suffer from limitations in terms of generation quality, diversity, and flexibility. In this paper, we introduce IconShop, a text-guided vector icon synthesis method using autoregressive transformers. The key to success of our approach is to sequentialize and tokenize SVG paths (and textual descriptions as guidance) into a uniquely decodable token sequence. With that, we are able to fully exploit the sequence learning power of autoregressive transformers, while enabling both unconditional and text-conditioned icon synthesis. Through standard training to predict the next token on a large-scale vector icon dataset accompanied by textural descriptions, the proposed IconShop consistently exhibits better icon synthesis capability than existing image-based and language-based methods both quantitatively and qualitatively. Meanwhile, we observe a dramatic improvement in generation diversity, which is validated by the objective Uniqueness and Novelty measures. More importantly, we demonstrate the flexibility of IconShop with multiple novel icon synthesis tasks, including icon editing, icon interpolation, icon semantic combination, and icon design auto-suggestion.

In this work, we propose DiffWave, a versatile diffusion probabilistic model for conditional and unconditional waveform generation. The model is non-autoregressive, and converts the white noise signal into structured waveform through a Markov chain with a constant number of steps at synthesis. It is efficiently trained by optimizing a variant of variational bound on the data likelihood. DiffWave produces high-fidelity audios in different waveform generation tasks, including neural vocoding conditioned on mel spectrogram, class-conditional generation, and unconditional generation. We demonstrate that DiffWave matches a strong WaveNet vocoder in terms of speech quality (MOS: 4.44 versus 4.43), while synthesizing orders of magnitude faster. In particular, it significantly outperforms autoregressive and GAN-based waveform models in the challenging unconditional generation task in terms of audio quality and sample diversity from various automatic and human evaluations.

Although Generative Adversarial Networks (GANs) have shown remarkable success in various tasks, they still face challenges in generating high quality images. In this paper, we propose Stacked Generative Adversarial Networks (StackGAN) aiming at generating high-resolution photo-realistic images. First, we propose a two-stage generative adversarial network architecture, StackGAN-v1, for text-to-image synthesis. The Stage-I GAN sketches the primitive shape and colors of the object based on given text description, yielding low-resolution images. The Stage-II GAN takes Stage-I results and text descriptions as inputs, and generates high-resolution images with photo-realistic details. Second, an advanced multi-stage generative adversarial network architecture, StackGAN-v2, is proposed for both conditional and unconditional generative tasks. Our StackGAN-v2 consists of multiple generators and discriminators in a tree-like structure; images at multiple scales corresponding to the same scene are generated from different branches of the tree. StackGAN-v2 shows more stable training behavior than StackGAN-v1 by jointly approximating multiple distributions. Extensive experiments demonstrate that the proposed stacked generative adversarial networks significantly outperform other state-of-the-art methods in generating photo-realistic images.

Despite significant progress in generative modelling, existing diffusion models often struggle to produce anatomically precise female pelvic images, limiting their application in gynaecological imaging, where data scarcity and patient privacy concerns are critical. To overcome these barriers, we introduce a novel diffusion-based framework for uterine MRI synthesis, integrating both unconditional and conditioned Denoising Diffusion Probabilistic Models (DDPMs) and Latent Diffusion Models (LDMs) in 2D and 3D. Our approach generates anatomically coherent, high fidelity synthetic images that closely mimic real scans and provide valuable resources for training robust diagnostic models. We evaluate generative quality using advanced perceptual and distributional metrics, benchmarking against standard reconstruction methods, and demonstrate substantial gains in diagnostic accuracy on a key classification task. A blinded expert evaluation further validates the clinical realism of our synthetic images. We release our models with privacy safeguards and a comprehensive synthetic uterine MRI dataset to support reproducible research and advance equitable AI in gynaecology.

Unconditional video generation is a challenging task that involves synthesizing high-quality videos that are both coherent and of extended duration. To address this challenge, researchers have used pretrained StyleGAN image generators for high-quality frame synthesis and focused on motion generator design. The motion generator is trained in an autoregressive manner using heavy 3D convolutional discriminators to ensure motion coherence during video generation. In this paper, we introduce a novel motion generator design that uses a learning-based inversion network for GAN. The encoder in our method captures rich and smooth priors from encoding images to latents, and given the latent of an initially generated frame as guidance, our method can generate smooth future latent by modulating the inversion encoder temporally. Our method enjoys the advantage of sparse training and naturally constrains the generation space of our motion generator with the inversion network guided by the initial frame, eliminating the need for heavy discriminators. Moreover, our method supports style transfer with simple fine-tuning when the encoder is paired with a pretrained StyleGAN generator. Extensive experiments conducted on various benchmarks demonstrate the superiority of our method in generating long and high-resolution videos with decent single-frame quality and temporal consistency.

Conditional generative models typically demand large annotated training sets to achieve high-quality synthesis. As a result, there has been significant interest in designing models that perform plug-and-play generation, i.e., to use a predefined or pretrained model, which is not explicitly trained on the generative task, to guide the generative process (e.g., using language). However, such guidance is typically useful only towards synthesizing high-level semantics rather than editing fine-grained details as in image-to-image translation tasks. To this end, and capitalizing on the powerful fine-grained generative control offered by the recent diffusion-based generative models, we introduce Steered Diffusion, a generalized framework for photorealistic zero-shot conditional image generation using a diffusion model trained for unconditional generation. The key idea is to steer the image generation of the diffusion model at inference time via designing a loss using a pre-trained inverse model that characterizes the conditional task. This loss modulates the sampling trajectory of the diffusion process. Our framework allows for easy incorporation of multiple conditions during inference. We present experiments using steered diffusion on several tasks including inpainting, colorization, text-guided semantic editing, and image super-resolution. Our results demonstrate clear qualitative and quantitative improvements over state-of-the-art diffusion-based plug-and-play models while adding negligible additional computational cost.

Generative modeling and representation learning are two key tasks in computer vision. However, these models are typically trained independently, which ignores the potential for each task to help the other, and leads to training and model maintenance overheads. In this work, we propose MAsked Generative Encoder (MAGE), the first framework to unify SOTA image generation and self-supervised representation learning. Our key insight is that using variable masking ratios in masked image modeling pre-training can allow generative training (very high masking ratio) and representation learning (lower masking ratio) under the same training framework. Inspired by previous generative models, MAGE uses semantic tokens learned by a vector-quantized GAN at inputs and outputs, combining this with masking. We can further improve the representation by adding a contrastive loss to the encoder output. We extensively evaluate the generation and representation learning capabilities of MAGE. On ImageNet-1K, a single MAGE ViT-L model obtains 9.10 FID in the task of class-unconditional image generation and 78.9% top-1 accuracy for linear probing, achieving state-of-the-art performance in both image generation and representation learning. Code is available at https://github.com/LTH14/mage.

Realistic and controllable panoramic LiDAR data generation is critical for scalable 3D perception in autonomous driving and robotics. Existing methods either perform unconditional generation with poor controllability or adopt text-guided synthesis, which lacks fine-grained spatial control. Leveraging a monocular RGB image as a spatial control signal offers a scalable and low-cost alternative, which remains an open problem. However, it faces three core challenges: (i) semantic and depth cues from RGB are vary spatially, complicating reliable conditioning generation; (ii) modality gaps between RGB appearance and LiDAR geometry amplify alignment errors under noisy diffusion; and (iii) maintaining structural coherence between monocular RGB and panoramic LiDAR is challenging, particularly in non-overlap regions between images and LiDAR. To address these challenges, we propose Veila, a novel conditional diffusion framework that integrates: a Confidence-Aware Conditioning Mechanism (CACM) that strengthens RGB conditioning by adaptively balancing semantic and depth cues according to their local reliability; a Geometric Cross-Modal Alignment (GCMA) for robust RGB-LiDAR alignment under noisy diffusion; and a Panoramic Feature Coherence (PFC) for enforcing global structural consistency across monocular RGB and panoramic LiDAR. Additionally, we introduce two metrics, Cross-Modal Semantic Consistency and Cross-Modal Depth Consistency, to evaluate alignment quality across modalities. Experiments on nuScenes, SemanticKITTI, and our proposed KITTI-Weather benchmark demonstrate that Veila achieves state-of-the-art generation fidelity and cross-modal consistency, while enabling generative data augmentation that improves downstream LiDAR semantic segmentation.

We propose an end-to-end variational generative model for scene layout synthesis conditioned on scene graphs. Unlike unconditional scene layout generation, we use scene graphs as an abstract but general representation to guide the synthesis of diverse scene layouts that satisfy relationships included in the scene graph. This gives rise to more flexible control over the synthesis process, allowing various forms of inputs such as scene layouts extracted from sentences or inferred from a single color image. Using our conditional layout synthesizer, we can generate various layouts that share the same structure of the input example. In addition to this conditional generation design, we also integrate a differentiable rendering module that enables layout refinement using only 2D projections of the scene. Given a depth and a semantics map, the differentiable rendering module enables optimizing over the synthesized layout to fit the given input in an analysis-by-synthesis fashion. Experiments suggest that our model achieves higher accuracy and diversity in conditional scene synthesis and allows exemplar-based scene generation from various input forms.

In commonly used sub-quadratic complexity modules, linear attention benefits from simplicity and high parallelism, making it promising for image synthesis tasks. However, the architectural design and learning strategy for linear attention remain underexplored in this field. In this paper, we offer a suite of ready-to-use solutions for efficient linear diffusion Transformers. Our core contributions include: (1) Simplified Linear Attention using few heads, observing the free-lunch effect of performance without latency increase. (2) Weight inheritance from a fully pre-trained diffusion Transformer: initializing linear Transformer using pre-trained diffusion Transformer and loading all parameters except for those related to linear attention. (3) Hybrid knowledge distillation objective: using a pre-trained diffusion Transformer to help the training of the student linear Transformer, supervising not only the predicted noise but also the variance of the reverse diffusion process. These guidelines lead to our proposed Linear Diffusion Transformer (LiT), an efficient text-to-image Transformer that can be deployed offline on a laptop. Experiments show that in class-conditional 256*256 and 512*512 ImageNet benchmark LiT achieves highly competitive FID while reducing training steps by 80% and 77% compared to DiT. LiT also rivals methods based on Mamba or Gated Linear Attention. Besides, for text-to-image generation, LiT allows for the rapid synthesis of up to 1K resolution photorealistic images. Project page: https://techmonsterwang.github.io/LiT/.

We propose L3DG, the first approach for generative 3D modeling of 3D Gaussians through a latent 3D Gaussian diffusion formulation. This enables effective generative 3D modeling, scaling to generation of entire room-scale scenes which can be very efficiently rendered. To enable effective synthesis of 3D Gaussians, we propose a latent diffusion formulation, operating in a compressed latent space of 3D Gaussians. This compressed latent space is learned by a vector-quantized variational autoencoder (VQ-VAE), for which we employ a sparse convolutional architecture to efficiently operate on room-scale scenes. This way, the complexity of the costly generation process via diffusion is substantially reduced, allowing higher detail on object-level generation, as well as scalability to large scenes. By leveraging the 3D Gaussian representation, the generated scenes can be rendered from arbitrary viewpoints in real-time. We demonstrate that our approach significantly improves visual quality over prior work on unconditional object-level radiance field synthesis and showcase its applicability to room-scale scene generation.

We propose a pipeline to generate Neural Radiance Fields~(NeRF) of an object or a scene of a specific class, conditioned on a single input image. This is a challenging task, as training NeRF requires multiple views of the same scene, coupled with corresponding poses, which are hard to obtain. Our method is based on pi-GAN, a generative model for unconditional 3D-aware image synthesis, which maps random latent codes to radiance fields of a class of objects. We jointly optimize (1) the pi-GAN objective to utilize its high-fidelity 3D-aware generation and (2) a carefully designed reconstruction objective. The latter includes an encoder coupled with pi-GAN generator to form an auto-encoder. Unlike previous few-shot NeRF approaches, our pipeline is unsupervised, capable of being trained with independent images without 3D, multi-view, or pose supervision. Applications of our pipeline include 3d avatar generation, object-centric novel view synthesis with a single input image, and 3d-aware super-resolution, to name a few.

We present 3DGH, an unconditional generative model for 3D human heads with composable hair and face components. Unlike previous work that entangles the modeling of hair and face, we propose to separate them using a novel data representation with template-based 3D Gaussian Splatting, in which deformable hair geometry is introduced to capture the geometric variations across different hairstyles. Based on this data representation, we design a 3D GAN-based architecture with dual generators and employ a cross-attention mechanism to model the inherent correlation between hair and face. The model is trained on synthetic renderings using carefully designed objectives to stabilize training and facilitate hair-face separation. We conduct extensive experiments to validate the design choice of 3DGH, and evaluate it both qualitatively and quantitatively by comparing with several state-of-the-art 3D GAN methods, demonstrating its effectiveness in unconditional full-head image synthesis and composable 3D hairstyle editing. More details will be available on our project page: https://c-he.github.io/projects/3dgh/.

Denoising diffusion models have emerged as a powerful tool for various image generation and editing tasks, facilitating the synthesis of visual content in an unconditional or input-conditional manner. The core idea behind them is learning to reverse the process of gradually adding noise to images, allowing them to generate high-quality samples from a complex distribution. In this survey, we provide an exhaustive overview of existing methods using diffusion models for image editing, covering both theoretical and practical aspects in the field. We delve into a thorough analysis and categorization of these works from multiple perspectives, including learning strategies, user-input conditions, and the array of specific editing tasks that can be accomplished. In addition, we pay special attention to image inpainting and outpainting, and explore both earlier traditional context-driven and current multimodal conditional methods, offering a comprehensive analysis of their methodologies. To further evaluate the performance of text-guided image editing algorithms, we propose a systematic benchmark, EditEval, featuring an innovative metric, LMM Score. Finally, we address current limitations and envision some potential directions for future research. The accompanying repository is released at https://github.com/SiatMMLab/Awesome-Diffusion-Model-Based-Image-Editing-Methods.

3D shape generation aims to produce innovative 3D content adhering to specific conditions and constraints. Existing methods often decompose 3D shapes into a sequence of localized components, treating each element in isolation without considering spatial consistency. As a result, these approaches exhibit limited versatility in 3D data representation and shape generation, hindering their ability to generate highly diverse 3D shapes that comply with the specified constraints. In this paper, we introduce a novel spatial-aware 3D shape generation framework that leverages 2D plane representations for enhanced 3D shape modeling. To ensure spatial coherence and reduce memory usage, we incorporate a hybrid shape representation technique that directly learns a continuous signed distance field representation of the 3D shape using orthogonal 2D planes. Additionally, we meticulously enforce spatial correspondences across distinct planes using a transformer-based autoencoder structure, promoting the preservation of spatial relationships in the generated 3D shapes. This yields an algorithm that consistently outperforms state-of-the-art 3D shape generation methods on various tasks, including unconditional shape generation, multi-modal shape completion, single-view reconstruction, and text-to-shape synthesis.

Video prediction is a challenging task. The quality of video frames from current state-of-the-art (SOTA) generative models tends to be poor and generalization beyond the training data is difficult. Furthermore, existing prediction frameworks are typically not capable of simultaneously handling other video-related tasks such as unconditional generation or interpolation. In this work, we devise a general-purpose framework called Masked Conditional Video Diffusion (MCVD) for all of these video synthesis tasks using a probabilistic conditional score-based denoising diffusion model, conditioned on past and/or future frames. We train the model in a manner where we randomly and independently mask all the past frames or all the future frames. This novel but straightforward setup allows us to train a single model that is capable of executing a broad range of video tasks, specifically: future/past prediction -- when only future/past frames are masked; unconditional generation -- when both past and future frames are masked; and interpolation -- when neither past nor future frames are masked. Our experiments show that this approach can generate high-quality frames for diverse types of videos. Our MCVD models are built from simple non-recurrent 2D-convolutional architectures, conditioning on blocks of frames and generating blocks of frames. We generate videos of arbitrary lengths autoregressively in a block-wise manner. Our approach yields SOTA results across standard video prediction and interpolation benchmarks, with computation times for training models measured in 1-12 days using le 4 GPUs. Project page: https://mask-cond-video-diffusion.github.io ; Code : https://github.com/voletiv/mcvd-pytorch

We present Mesh2NeRF, an approach to derive ground-truth radiance fields from textured meshes for 3D generation tasks. Many 3D generative approaches represent 3D scenes as radiance fields for training. Their ground-truth radiance fields are usually fitted from multi-view renderings from a large-scale synthetic 3D dataset, which often results in artifacts due to occlusions or under-fitting issues. In Mesh2NeRF, we propose an analytic solution to directly obtain ground-truth radiance fields from 3D meshes, characterizing the density field with an occupancy function featuring a defined surface thickness, and determining view-dependent color through a reflection function considering both the mesh and environment lighting. Mesh2NeRF extracts accurate radiance fields which provides direct supervision for training generative NeRFs and single scene representation. We validate the effectiveness of Mesh2NeRF across various tasks, achieving a noteworthy 3.12dB improvement in PSNR for view synthesis in single scene representation on the ABO dataset, a 0.69 PSNR enhancement in the single-view conditional generation of ShapeNet Cars, and notably improved mesh extraction from NeRF in the unconditional generation of Objaverse Mugs.

Diffusion models have achieved remarkable success in text-to-image synthesis, largely attributed to the use of classifier-free guidance (CFG), which enables high-quality, condition-aligned image generation. CFG combines the conditional score (e.g., text-conditioned) with the unconditional score to control the output. However, the unconditional score is in charge of estimating the transition between manifolds of adjacent timesteps from x_t to x_{t-1}, which may inadvertently interfere with the trajectory toward the specific condition. In this work, we introduce a novel approach that leverages a geometric perspective on the unconditional score to enhance CFG performance when conditional scores are available. Specifically, we propose a method that filters the singular vectors of both conditional and unconditional scores using singular value decomposition. This filtering process aligns the unconditional score with the conditional score, thereby refining the sampling trajectory to stay closer to the manifold. Our approach improves image quality with negligible additional computation. We provide deeper insights into the score function behavior in diffusion models and present a practical technique for achieving more accurate and contextually coherent image synthesis.

The primary axes of interest in image-generating diffusion models are image quality, the amount of variation in the results, and how well the results align with a given condition, e.g., a class label or a text prompt. The popular classifier-free guidance approach uses an unconditional model to guide a conditional model, leading to simultaneously better prompt alignment and higher-quality images at the cost of reduced variation. These effects seem inherently entangled, and thus hard to control. We make the surprising observation that it is possible to obtain disentangled control over image quality without compromising the amount of variation by guiding generation using a smaller, less-trained version of the model itself rather than an unconditional model. This leads to significant improvements in ImageNet generation, setting record FIDs of 1.01 for 64x64 and 1.25 for 512x512, using publicly available networks. Furthermore, the method is also applicable to unconditional diffusion models, drastically improving their quality.

We propose TR0N, a highly general framework to turn pre-trained unconditional generative models, such as GANs and VAEs, into conditional models. The conditioning can be highly arbitrary, and requires only a pre-trained auxiliary model. For example, we show how to turn unconditional models into class-conditional ones with the help of a classifier, and also into text-to-image models by leveraging CLIP. TR0N learns a lightweight stochastic mapping which "translates" between the space of conditions and the latent space of the generative model, in such a way that the generated latent corresponds to a data sample satisfying the desired condition. The translated latent samples are then further improved upon through Langevin dynamics, enabling us to obtain higher-quality data samples. TR0N requires no training data nor fine-tuning, yet can achieve a zero-shot FID of 10.9 on MS-COCO, outperforming competing alternatives not only on this metric, but also in sampling speed -- all while retaining a much higher level of generality. Our code is available at https://github.com/layer6ai-labs/tr0n.

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly efficient technique for steering generative models toward flexible outcomes, training-free guidance has gained increasing attention in diffusion models. However, existing methods only handle data in continuous spaces, while many scientific applications involve both continuous and discrete data (referred to as multimodality). Another emerging trend is the growing use of the simple and general flow matching framework in building generative foundation models, where guided generation remains under-explored. To address this, we introduce TFG-Flow, a novel training-free guidance method for multimodal generative flow. TFG-Flow addresses the curse-of-dimensionality while maintaining the property of unbiased sampling in guiding discrete variables. We validate TFG-Flow on four molecular design tasks and show that TFG-Flow has great potential in drug design by generating molecules with desired properties.

Classifier-Free Guidance (CFG) is a fundamental technique in training conditional diffusion models. The common practice for CFG-based training is to use a single network to learn both conditional and unconditional noise prediction, with a small dropout rate for conditioning. However, we observe that the joint learning of unconditional noise with limited bandwidth in training results in poor priors for the unconditional case. More importantly, these poor unconditional noise predictions become a serious reason for degrading the quality of conditional generation. Inspired by the fact that most CFG-based conditional models are trained by fine-tuning a base model with better unconditional generation, we first show that simply replacing the unconditional noise in CFG with that predicted by the base model can significantly improve conditional generation. Furthermore, we show that a diffusion model other than the one the fine-tuned model was trained on can be used for unconditional noise replacement. We experimentally verify our claim with a range of CFG-based conditional models for both image and video generation, including Zero-1-to-3, Versatile Diffusion, DiT, DynamiCrafter, and InstructPix2Pix.

Classifier-free guidance (CFG) has become the standard method for enhancing the quality of conditional diffusion models. However, employing CFG requires either training an unconditional model alongside the main diffusion model or modifying the training procedure by periodically inserting a null condition. There is also no clear extension of CFG to unconditional models. In this paper, we revisit the core principles of CFG and introduce a new method, independent condition guidance (ICG), which provides the benefits of CFG without the need for any special training procedures. Our approach streamlines the training process of conditional diffusion models and can also be applied during inference on any pre-trained conditional model. Additionally, by leveraging the time-step information encoded in all diffusion networks, we propose an extension of CFG, called time-step guidance (TSG), which can be applied to any diffusion model, including unconditional ones. Our guidance techniques are easy to implement and have the same sampling cost as CFG. Through extensive experiments, we demonstrate that ICG matches the performance of standard CFG across various conditional diffusion models. Moreover, we show that TSG improves generation quality in a manner similar to CFG, without relying on any conditional information.

This paper presents Representation-Conditioned image Generation (RCG), a simple yet effective image generation framework which sets a new benchmark in class-unconditional image generation. RCG does not condition on any human annotations. Instead, it conditions on a self-supervised representation distribution which is mapped from the image distribution using a pre-trained encoder. During generation, RCG samples from such representation distribution using a representation diffusion model (RDM), and employs a pixel generator to craft image pixels conditioned on the sampled representation. Such a design provides substantial guidance during the generative process, resulting in high-quality image generation. Tested on ImageNet 256times256, RCG achieves a Frechet Inception Distance (FID) of 3.31 and an Inception Score (IS) of 253.4. These results not only significantly improve the state-of-the-art of class-unconditional image generation but also rival the current leading methods in class-conditional image generation, bridging the long-standing performance gap between these two tasks. Code is available at https://github.com/LTH14/rcg.

This paper introduces UnDiff, a diffusion probabilistic model capable of solving various speech inverse tasks. Being once trained for speech waveform generation in an unconditional manner, it can be adapted to different tasks including degradation inversion, neural vocoding, and source separation. In this paper, we, first, tackle the challenging problem of unconditional waveform generation by comparing different neural architectures and preconditioning domains. After that, we demonstrate how the trained unconditional diffusion could be adapted to different tasks of speech processing by the means of recent developments in post-training conditioning of diffusion models. Finally, we demonstrate the performance of the proposed technique on the tasks of bandwidth extension, declipping, vocoding, and speech source separation and compare it to the baselines. The codes are publicly available.

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization.

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing methods, though effective in various individual applications, often lack theoretical grounding and rigorous testing on extensive benchmarks. As a result, they could even fail on simple tasks, and applying them to a new problem becomes unavoidably difficult. This paper introduces a novel algorithmic framework encompassing existing methods as special cases, unifying the study of training-free guidance into the analysis of an algorithm-agnostic design space. Via theoretical and empirical investigation, we propose an efficient and effective hyper-parameter searching strategy that can be readily applied to any downstream task. We systematically benchmark across 7 diffusion models on 16 tasks with 40 targets, and improve performance by 8.5% on average. Our framework and benchmark offer a solid foundation for conditional generation in a training-free manner.

In this work, we introduce ChemBFN, a language model that handles chemistry tasks based on Bayesian flow networks working on discrete data. A new accuracy schedule is proposed to improve the sampling quality by significantly reducing the reconstruction loss. We show evidence that our method is appropriate for generating molecules with satisfied diversity even when a smaller number of sampling steps is used. A classifier-free guidance method is adapted for conditional generation. It is also worthwhile to point out that after generative training, our model can be fine-tuned on regression and classification tasks with the state-of-the-art performance, which opens the gate of building all-in-one models in a single module style. Our model has been open sourced at https://github.com/Augus1999/bayesian-flow-network-for-chemistry.

We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids. First, we train a denoising neural network that learns to map from a smooth distribution of noisy molecules to the distribution of real molecules. Then, we follow the neural empirical Bayes framework [Saremi and Hyvarinen, 2019] and generate molecules in two steps: (i) sample noisy density grids from a smooth distribution via underdamped Langevin Markov chain Monte Carlo, and (ii) recover the ``clean'' molecule by denoising the noisy grid with a single step. Our method, VoxMol, generates molecules in a fundamentally different way than the current state of the art (i.e., diffusion models applied to atom point clouds). It differs in terms of the data representation, the noise model, the network architecture and the generative modeling algorithm. VoxMol achieves comparable results to state of the art on unconditional 3D molecule generation while being simpler to train and faster to generate molecules.

Diffusion models generating images conditionally on text, such as Dall-E 2 and Stable Diffusion, have recently made a splash far beyond the computer vision community. Here, we tackle the related problem of generating point clouds, both unconditionally, and conditionally with images. For the latter, we introduce a novel geometrically-motivated conditioning scheme based on projecting sparse image features into the point cloud and attaching them to each individual point, at every step in the denoising process. This approach improves geometric consistency and yields greater fidelity than current methods relying on unstructured, global latent codes. Additionally, we show how to apply recent continuous-time diffusion schemes. Our method performs on par or above the state of art on conditional and unconditional experiments on synthetic data, while being faster, lighter, and delivering tractable likelihoods. We show it can also scale to diverse indoors scenes.

Discrete diffusion or flow models could enable faster and more controllable sequence generation than autoregressive models. We show that na\"ive linear flow matching on the simplex is insufficient toward this goal since it suffers from discontinuities in the training target and further pathologies. To overcome this, we develop Dirichlet flow matching on the simplex based on mixtures of Dirichlet distributions as probability paths. In this framework, we derive a connection between the mixtures' scores and the flow's vector field that allows for classifier and classifier-free guidance. Further, we provide distilled Dirichlet flow matching, which enables one-step sequence generation with minimal performance hits, resulting in O(L) speedups compared to autoregressive models. On complex DNA sequence generation tasks, we demonstrate superior performance compared to all baselines in distributional metrics and in achieving desired design targets for generated sequences. Finally, we show that our classifier-free guidance approach improves unconditional generation and is effective for generating DNA that satisfies design targets. Code is available at https://github.com/HannesStark/dirichlet-flow-matching.

Conditional flow matching (CFM) has emerged as a powerful framework for training continuous normalizing flows due to its computational efficiency and effectiveness. However, standard CFM often produces paths that deviate significantly from straight-line interpolations between prior and target distributions, making generation slower and less accurate due to the need for fine discretization at inference. Recent methods enhance CFM performance by inducing shorter and straighter trajectories but typically rely on computationally expensive mini-batch optimal transport (OT). Drawing insights from entropic optimal transport (EOT), we propose Weighted Conditional Flow Matching (W-CFM), a novel approach that modifies the classical CFM loss by weighting each training pair (x, y) with a Gibbs kernel. We show that this weighting recovers the entropic OT coupling up to some bias in the marginals, and we provide the conditions under which the marginals remain nearly unchanged. Moreover, we establish an equivalence between W-CFM and the minibatch OT method in the large-batch limit, showing how our method overcomes computational and performance bottlenecks linked to batch size. Empirically, we test our method on unconditional generation on various synthetic and real datasets, confirming that W-CFM achieves comparable or superior sample quality, fidelity, and diversity to other alternative baselines while maintaining the computational efficiency of vanilla CFM.

In this paper we propose a novel model for unconditional audio generation based on generating one audio sample at a time. We show that our model, which profits from combining memory-less modules, namely autoregressive multilayer perceptrons, and stateful recurrent neural networks in a hierarchical structure is able to capture underlying sources of variations in the temporal sequences over very long time spans, on three datasets of different nature. Human evaluation on the generated samples indicate that our model is preferred over competing models. We also show how each component of the model contributes to the exhibited performance.

Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.

We present X^3 (pronounced XCube), a novel generative model for high-resolution sparse 3D voxel grids with arbitrary attributes. Our model can generate millions of voxels with a finest effective resolution of up to 1024^3 in a feed-forward fashion without time-consuming test-time optimization. To achieve this, we employ a hierarchical voxel latent diffusion model which generates progressively higher resolution grids in a coarse-to-fine manner using a custom framework built on the highly efficient VDB data structure. Apart from generating high-resolution objects, we demonstrate the effectiveness of XCube on large outdoor scenes at scales of 100mtimes100m with a voxel size as small as 10cm. We observe clear qualitative and quantitative improvements over past approaches. In addition to unconditional generation, we show that our model can be used to solve a variety of tasks such as user-guided editing, scene completion from a single scan, and text-to-3D. More results and details can be found at https://research.nvidia.com/labs/toronto-ai/xcube/.

Diffusion probabilistic models (DPMs) have become a popular approach to conditional generation, due to their promising results and support for cross-modal synthesis. A key desideratum in conditional synthesis is to achieve high correspondence between the conditioning input and generated output. Most existing methods learn such relationships implicitly, by incorporating the prior into the variational lower bound. In this work, we take a different route -- we explicitly enhance input-output connections by maximizing their mutual information. To this end, we introduce a Conditional Discrete Contrastive Diffusion (CDCD) loss and design two contrastive diffusion mechanisms to effectively incorporate it into the denoising process, combining the diffusion training and contrastive learning for the first time by connecting it with the conventional variational objectives. We demonstrate the efficacy of our approach in evaluations with diverse multimodal conditional synthesis tasks: dance-to-music generation, text-to-image synthesis, as well as class-conditioned image synthesis. On each, we enhance the input-output correspondence and achieve higher or competitive general synthesis quality. Furthermore, the proposed approach improves the convergence of diffusion models, reducing the number of required diffusion steps by more than 35% on two benchmarks, significantly increasing the inference speed.

Predicting and anticipating future outcomes or reasoning about missing information in a sequence are critical skills for agents to be able to make intelligent decisions. This requires strong, temporally coherent generative capabilities. Diffusion models have shown remarkable success in several generative tasks, but have not been extensively explored in the video domain. We present Random-Mask Video Diffusion (RaMViD), which extends image diffusion models to videos using 3D convolutions, and introduces a new conditioning technique during training. By varying the mask we condition on, the model is able to perform video prediction, infilling, and upsampling. Due to our simple conditioning scheme, we can utilize the same architecture as used for unconditional training, which allows us to train the model in a conditional and unconditional fashion at the same time. We evaluate RaMViD on two benchmark datasets for video prediction, on which we achieve state-of-the-art results, and one for video generation. High-resolution videos are provided at https://sites.google.com/view/video-diffusion-prediction.

Idempotence is the stability of image codec to re-compression. At the first glance, it is unrelated to perceptual image compression. However, we find that theoretically: 1) Conditional generative model-based perceptual codec satisfies idempotence; 2) Unconditional generative model with idempotence constraint is equivalent to conditional generative codec. Based on this newfound equivalence, we propose a new paradigm of perceptual image codec by inverting unconditional generative model with idempotence constraints. Our codec is theoretically equivalent to conditional generative codec, and it does not require training new models. Instead, it only requires a pre-trained mean-square-error codec and unconditional generative model. Empirically, we show that our proposed approach outperforms state-of-the-art methods such as HiFiC and ILLM, in terms of Fr\'echet Inception Distance (FID). The source code is provided in https://github.com/tongdaxu/Idempotence-and-Perceptual-Image-Compression.

Diffusion models have recently been shown to be relevant for high-quality speech generation. Most work has been focused on generating spectrograms, and as such, they further require a subsequent model to convert the spectrogram to a waveform (i.e., a vocoder). This work proposes a diffusion probabilistic end-to-end model for generating a raw speech waveform. The proposed model is autoregressive, generating overlapping frames sequentially, where each frame is conditioned on a portion of the previously generated one. Hence, our model can effectively synthesize an unlimited speech duration while preserving high-fidelity synthesis and temporal coherence. We implemented the proposed model for unconditional and conditional speech generation, where the latter can be driven by an input sequence of phonemes, amplitudes, and pitch values. Working on the waveform directly has some empirical advantages. Specifically, it allows the creation of local acoustic behaviors, like vocal fry, which makes the overall waveform sounds more natural. Furthermore, the proposed diffusion model is stochastic and not deterministic; therefore, each inference generates a slightly different waveform variation, enabling abundance of valid realizations. Experiments show that the proposed model generates speech with superior quality compared with other state-of-the-art neural speech generation systems.

Diffusion models are widely used for generative tasks across domains. Given a pre-trained diffusion model, it is often desirable to fine-tune it further either to correct for errors in learning or to align with downstream applications. Towards this, we examine the effect of shaping the distribution at intermediate noise levels induced by diffusion models. First, we show that existing variants of Rejection sAmpling based Fine-Tuning (RAFT), which we unify as GRAFT, can implicitly perform KL regularized reward maximization with reshaped rewards. Motivated by this observation, we introduce P-GRAFT to shape distributions at intermediate noise levels and demonstrate empirically that this can lead to more effective fine-tuning. We mathematically explain this via a bias-variance tradeoff. Next, we look at correcting learning errors in pre-trained flow models based on the developed mathematical framework. In particular, we propose inverse noise correction, a novel algorithm to improve the quality of pre-trained flow models without explicit rewards. We empirically evaluate our methods on text-to-image(T2I) generation, layout generation, molecule generation and unconditional image generation. Notably, our framework, applied to Stable Diffusion v2, improves over policy gradient methods on popular T2I benchmarks in terms of VQAScore and shows an 8.81% relative improvement over the base model. For unconditional image generation, inverse noise correction improves FID of generated images at lower FLOPs/image.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Coarse-guided visual generation, which synthesizes fine visual samples from degraded or low-fidelity coarse references, is essential for various real-world applications. While training-based approaches are effective, they are inherently limited by high training costs and restricted generalization due to paired data collection. Accordingly, recent training-free works propose to leverage pretrained diffusion models and incorporate guidance during the sampling process. However, these training-free methods either require knowing the forward (fine-to-coarse) transformation operator, e.g., bicubic downsampling, or are difficult to balance between guidance and synthetic quality. To address these challenges, we propose a novel guided method by using the h-transform, a tool that can constrain stochastic processes (e.g., sampling process) under desired conditions. Specifically, we modify the transition probability at each sampling timestep by adding to the original differential equation with a drift function, which approximately steers the generation toward the ideal fine sample. To address unavoidable approximation errors, we introduce a noise-level-aware schedule that gradually de-weights the term as the error increases, ensuring both guidance adherence and high-quality synthesis. Extensive experiments across diverse image and video generation tasks demonstrate the effectiveness and generalization of our method.

Diffusion models have made substantial advances in image generation, yet models trained on large, unfiltered datasets often yield outputs misaligned with human preferences. Numerous methods have been proposed to fine-tune pre-trained diffusion models, achieving notable improvements in aligning generated outputs with human preferences. However, we argue that existing preference alignment methods neglect the critical role of handling unconditional/negative-conditional outputs, leading to a diminished capacity to avoid generating undesirable outcomes. This oversight limits the efficacy of classifier-free guidance~(CFG), which relies on the contrast between conditional generation and unconditional/negative-conditional generation to optimize output quality. In response, we propose a straightforward but versatile effective approach that involves training a model specifically attuned to negative preferences. This method does not require new training strategies or datasets but rather involves minor modifications to existing techniques. Our approach integrates seamlessly with models such as SD1.5, SDXL, video diffusion models and models that have undergone preference optimization, consistently enhancing their alignment with human preferences.

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. There have been considerable attempts to address this problem, but given the exponentially large combinatorial space of synthesizable molecules, existing methods have shown limited coverage of the space and poor molecular optimization performance. To tackle these problems, we introduce ReaSyn, a generative framework for synthesizable projection where the model explores the neighborhood of given molecules in the synthesizable space by generating pathways that result in synthesizable analogs. To fully utilize the chemical knowledge contained in the synthetic pathways, we propose a novel perspective that views synthetic pathways akin to reasoning paths in large language models (LLMs). Specifically, inspired by chain-of-thought (CoT) reasoning in LLMs, we introduce the chain-of-reaction (CoR) notation that explicitly states reactants, reaction types, and intermediate products for each step in a pathway. With the CoR notation, ReaSyn can get dense supervision in every reaction step to explicitly learn chemical reaction rules during supervised training and perform step-by-step reasoning. In addition, to further enhance the reasoning capability of ReaSyn, we propose reinforcement learning (RL)-based finetuning and goal-directed test-time compute scaling tailored for synthesizable projection. ReaSyn achieves the highest reconstruction rate and pathway diversity in synthesizable molecule reconstruction and the highest optimization performance in synthesizable goal-directed molecular optimization, and significantly outperforms previous synthesizable projection methods in synthesizable hit expansion. These results highlight ReaSyn's superior ability to navigate combinatorially-large synthesizable chemical space.

Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. These must be fully descriptive of the system, must facilitate the training process and must be invertible, so that one can extract the atomic configurations corresponding to the output of the model. In general, this last requirement is not automatically satisfied by the most efficient structural descriptors, namely the representation is not directly invertible. Such drawback severely limits our freedom of choice in selecting the most appropriate descriptors for the problem, and thus our flexibility to construct generative models. In this work, we present a general optimization method capable of inverting any local many-body descriptor of the chemical environment, back to a cartesian representation. The algorithm is then implemented together with the bispectrum representation of the local structure and demonstrated for a number of molecules. The scheme presented here, thus, represents a general approach to the inversion of structural descriptors, enabling the construction of efficient structural generative models.

Differentially private (DP) text synthesis promises to unlock sensitive corpora for model training, but it remains unclear whether DP synthetic data transmits genuinely new knowledge and capabilities present only in those corpora. This is because existing evaluations rely on tasks that are nearly solvable without training, so strong benchmark performance does not establish that DP synthesis can substitute original data access. Thus, we introduce ContinuousBench, a continuously and automatically-regenerated benchmark that measures capability gain from DP synthetic text. Each quarter, a new release pairs a never-before-seen training corpus with a derived QA set, constructed to be: (1) unsolvable sans-corpus; and (2) learnable under DP, as the tested knowledge is supported by hundreds of independent records. Researchers produce DP synthetic data from the training corpus and run our standardized training and evaluation harness on their synthetic data to measure gains. We instantiate two tracks: Geminon, a procedurally-generated dataset about fictional creatures; and News, a stream of newly crawled public news articles. Although standard benchmarks are nearly saturated, on ContinuousBench we find that non-private synthesis transfers substantial knowledge from the original corpus, while state-of-the-art DP synthesis methods generally fail to do so, even at varepsilon=100.

We propose Guided-TTS, a high-quality text-to-speech (TTS) model that does not require any transcript of target speaker using classifier guidance. Guided-TTS combines an unconditional diffusion probabilistic model with a separately trained phoneme classifier for classifier guidance. Our unconditional diffusion model learns to generate speech without any context from untranscribed speech data. For TTS synthesis, we guide the generative process of the diffusion model with a phoneme classifier trained on a large-scale speech recognition dataset. We present a norm-based scaling method that reduces the pronunciation errors of classifier guidance in Guided-TTS. We show that Guided-TTS achieves a performance comparable to that of the state-of-the-art TTS model, Grad-TTS, without any transcript for LJSpeech. We further demonstrate that Guided-TTS performs well on diverse datasets including a long-form untranscribed dataset.

In recent years, diffusion models have gained popularity for their ability to generate higher-quality images in comparison to GAN models. However, like any other large generative models, these models require a huge amount of data, computational resources, and meticulous tuning for successful training. This poses a significant challenge, rendering it infeasible for most individuals. As a result, the research community has devised methods to leverage pre-trained unconditional diffusion models with additional guidance for the purpose of conditional image generative. These methods enable conditional image generations on diverse inputs and, most importantly, circumvent the need for training the diffusion model. In this paper, our objective is to reduce the time-required and computational overhead introduced by the addition of guidance in diffusion models -- while maintaining comparable image quality. We propose a set of methods based on our empirical analysis, demonstrating a reduction in computation time by approximately threefold.

Conditional diffusion models have shown remarkable success in visual content generation, producing high-quality samples across various domains, largely due to classifier-free guidance (CFG). Recent attempts to extend guidance to unconditional models have relied on heuristic techniques, resulting in suboptimal generation quality and unintended effects. In this work, we propose Smoothed Energy Guidance (SEG), a novel training- and condition-free approach that leverages the energy-based perspective of the self-attention mechanism to enhance image generation. By defining the energy of self-attention, we introduce a method to reduce the curvature of the energy landscape of attention and use the output as the unconditional prediction. Practically, we control the curvature of the energy landscape by adjusting the Gaussian kernel parameter while keeping the guidance scale parameter fixed. Additionally, we present a query blurring method that is equivalent to blurring the entire attention weights without incurring quadratic complexity in the number of tokens. In our experiments, SEG achieves a Pareto improvement in both quality and the reduction of side effects. The code is available at https://github.com/SusungHong/SEG-SDXL.

Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D for geometry-based conditional generation remains largely unexplored. In this work, we present SynCoGen (Synthesizable Co-Generation), a single framework that combines simultaneous masked graph diffusion and flow matching for synthesizable 3D molecule generation. SynCoGen samples from the joint distribution of molecular building blocks, chemical reactions, and atomic coordinates. To train the model, we curated SynSpace, a dataset family containing over 1.2M synthesis-aware building block graphs and 7.5M conformers. SynCoGen achieves state-of-the-art performance in unconditional small molecule graph and conformer co-generation. For protein ligand generation in drug discovery, the amortized model delivers superior performance in both molecular linker design and pharmacophore-conditioned generation across diverse targets without relying on any scoring functions. Overall, this multimodal non-autoregressive formulation represents a foundation for a range of molecular design applications, including analog expansion, lead optimization, and direct de novo design.

We study a capability the dominant paradigm in synthetic tabular data does not provide: exact satisfaction of a declared analytical outcome with no source data. Imitation methods (copulas, GANs, diffusion) learn a real distribution and sample from it, and are judged on fidelity to real data. A large, practical class of needs is different: generating data with no source data ("cold start") that reproduces a declared outcome (a revenue curve, a churn rate, a group share) across a relational schema. Off-the-shelf imitation tools offer no interface for such targets, and no sampler can hit an exact aggregate, because sampling has variance. On a real public dataset, off-the-shelf learned synthesizers trained on that very data miss the declared monthly aggregate by 74 to 86 percent; a per-period steelman cuts the miss to about 19 percent and still cannot reach 0; a closed-form generator reaches exactly 0. We name this task outcome-conformant synthesis, argue its evaluation axis is conformance rather than fidelity, and show the two axes are orthogonal. We contribute: (1) a formal account showing a widely-used family of exact-aggregate generators is exactly conditional-sum sampling of a Gamma population (via Lukacs' characterization), with closed-form exactness, a closed-form marginal CV, and scale-invariance; a controlled experiment maps the boundary, enforcing the exact aggregate costs at most 0.006 in 1-Wasserstein distance to an arbitrary external marginal, the rest being shape-family mismatch; (2) SpecBench, to our knowledge the first benchmark to measure conformance to analytical outcomes for cold-start relational synthesis; and (3) a closed-form, deterministic reference system. Exact aggregation alone is trivial; the contribution is conformance jointly with closed-form marginals, integrity, determinism, and zero source data. We concede fidelity to imitation where real data exists.

Multi-modality image fusion aims to combine different modalities to produce fused images that retain the complementary features of each modality, such as functional highlights and texture details. To leverage strong generative priors and address challenges such as unstable training and lack of interpretability for GAN-based generative methods, we propose a novel fusion algorithm based on the denoising diffusion probabilistic model (DDPM). The fusion task is formulated as a conditional generation problem under the DDPM sampling framework, which is further divided into an unconditional generation subproblem and a maximum likelihood subproblem. The latter is modeled in a hierarchical Bayesian manner with latent variables and inferred by the expectation-maximization (EM) algorithm. By integrating the inference solution into the diffusion sampling iteration, our method can generate high-quality fused images with natural image generative priors and cross-modality information from source images. Note that all we required is an unconditional pre-trained generative model, and no fine-tuning is needed. Our extensive experiments indicate that our approach yields promising fusion results in infrared-visible image fusion and medical image fusion. The code is available at https://github.com/Zhaozixiang1228/MMIF-DDFM.

Denoising diffusion probabilistic models (DDPMs) have been proven capable of synthesizing high-quality images with remarkable diversity when trained on large amounts of data. Typical diffusion models and modern large-scale conditional generative models like text-to-image generative models are vulnerable to overfitting when fine-tuned on extremely limited data. Existing works have explored subject-driven generation using a reference set containing a few images. However, few prior works explore DDPM-based domain-driven generation, which aims to learn the common features of target domains while maintaining diversity. This paper proposes a novel DomainStudio approach to adapt DDPMs pre-trained on large-scale source datasets to target domains using limited data. It is designed to keep the diversity of subjects provided by source domains and get high-quality and diverse adapted samples in target domains. We propose to keep the relative distances between adapted samples to achieve considerable generation diversity. In addition, we further enhance the learning of high-frequency details for better generation quality. Our approach is compatible with both unconditional and conditional diffusion models. This work makes the first attempt to realize unconditional few-shot image generation with diffusion models, achieving better quality and greater diversity than current state-of-the-art GAN-based approaches. Moreover, this work also significantly relieves overfitting for conditional generation and realizes high-quality domain-driven generation, further expanding the applicable scenarios of modern large-scale text-to-image models.

Progress in computer-aided synthesis planning (CASP) is obscured by the lack of standardized evaluation infrastructure and the reliance on metrics that prioritize topological completion over chemical validity. We introduce RetroCast, a unified evaluation suite that standardizes heterogeneous model outputs into a common schema to enable statistically rigorous, apples-to-apples comparison. The framework includes a reproducible benchmarking pipeline with stratified sampling and bootstrapped confidence intervals, accompanied by SynthArena, an interactive platform for qualitative route inspection. We utilize this infrastructure to evaluate leading search-based and sequence-based algorithms on a new suite of standardized benchmarks. Our analysis reveals a divergence between "solvability" (stock-termination rate) and route quality; high solvability scores often mask chemical invalidity or fail to correlate with the reproduction of experimental ground truths. Furthermore, we identify a "complexity cliff" in which search-based methods, despite high solvability rates, exhibit a sharp performance decay in reconstructing long-range synthetic plans compared to sequence-based approaches. We release the full framework, benchmark definitions, and a standardized database of model predictions to support transparent and reproducible development in the field.

We introduce nested diffusion models, an efficient and powerful hierarchical generative framework that substantially enhances the generation quality of diffusion models, particularly for images of complex scenes. Our approach employs a series of diffusion models to progressively generate latent variables at different semantic levels. Each model in this series is conditioned on the output of the preceding higher-level models, culminating in image generation. Hierarchical latent variables guide the generation process along predefined semantic pathways, allowing our approach to capture intricate structural details while significantly improving image quality. To construct these latent variables, we leverage a pre-trained visual encoder, which learns strong semantic visual representations, and modulate its capacity via dimensionality reduction and noise injection. Across multiple datasets, our system demonstrates significant enhancements in image quality for both unconditional and class/text conditional generation. Moreover, our unconditional generation system substantially outperforms the baseline conditional system. These advancements incur minimal computational overhead as the more abstract levels of our hierarchy work with lower-dimensional representations.

Classifier-Free Guidance (CFG) significantly enhances controllability in generative models by interpolating conditional and unconditional predictions. However, standard CFG often employs a static unconditional input, which can be suboptimal for iterative generation processes where model uncertainty varies dynamically. We introduce Adaptive Classifier-Free Guidance (A-CFG), a novel method that tailors the unconditional input by leveraging the model's instantaneous predictive confidence. At each step of an iterative (masked) diffusion language model, A-CFG identifies tokens in the currently generated sequence for which the model exhibits low confidence. These tokens are temporarily re-masked to create a dynamic, localized unconditional input. This focuses CFG's corrective influence precisely on areas of ambiguity, leading to more effective guidance. We integrate A-CFG into a state-of-the-art masked diffusion language model and demonstrate its efficacy. Experiments on diverse language generation benchmarks show that A-CFG yields substantial improvements over standard CFG, achieving, for instance, a 3.9 point gain on GPQA. Our work highlights the benefit of dynamically adapting guidance mechanisms to model uncertainty in iterative generation.

The overwhelming majority of molecules remains unexplored. This is mostly due to the sheer number of them, which prohibits any enumeration of chemical space, the set of all such molecules. In practice, only subsets of chemical space are considered, but those subsets exhibit substantial bias, prohibiting data-driven characterization of chemical space itself. In this work, we provide a method produce unbiased representative random samples of chemical space without enumeration of constituent molecules and to estimate the number of molecules in any custom chemical space. The approach is applicable to molecules which can be represented as graph and runs efficiently even for molecules of 30 atoms. We use it to estimate the representativeness of current databases with respect to their underlying chemical space and to establish a necessary criterion for a lower bound of database sizes to be representative of an underlying chemical space.

Generating 3D images of complex objects conditionally from a few 2D views is a difficult synthesis problem, compounded by issues such as domain gap and geometric misalignment. For instance, a unified framework such as Generative Adversarial Networks cannot achieve this unless they explicitly define both a domain-invariant and geometric-invariant joint latent distribution, whereas Neural Radiance Fields are generally unable to handle both issues as they optimize at the pixel level. By contrast, we propose a simple and novel 2D to 3D synthesis approach based on conditional diffusion with vector-quantized codes. Operating in an information-rich code space enables high-resolution 3D synthesis via full-coverage attention across the views. Specifically, we generate the 3D codes (e.g. for CT images) conditional on previously generated 3D codes and the entire codebook of two 2D views (e.g. 2D X-rays). Qualitative and quantitative results demonstrate state-of-the-art performance over specialized methods across varied evaluation criteria, including fidelity metrics such as density, coverage, and distortion metrics for two complex volumetric imagery datasets from in real-world scenarios.

We present a feed-forward framework for Gaussian full-head synthesis from a single unposed image. Unlike previous work that relies on time-consuming GAN inversion and test-time optimization, our framework can reconstruct the Gaussian full-head model given a single unposed image in a single forward pass. This enables fast reconstruction and rendering during inference. To mitigate the lack of large-scale 3D head assets, we propose a large-scale synthetic dataset from trained 3D GANs and train our framework using only synthetic data. For efficient high-fidelity generation, we introduce a coarse-to-fine Gaussian head generation pipeline, where sparse points from the FLAME model interact with the image features by transformer blocks for feature extraction and coarse shape reconstruction, which are then densified for high-fidelity reconstruction. To fully leverage the prior knowledge residing in pretrained 3D GANs for effective reconstruction, we propose a dual-branch framework that effectively aggregates the structured spherical triplane feature and unstructured point-based features for more effective Gaussian head reconstruction. Experimental results show the effectiveness of our framework towards existing work. Project page at: https://panolam.github.io/.

Classifier-free guidance (CFG) has become an essential component of modern diffusion models to enhance both generation quality and alignment with input conditions. However, CFG requires specific training procedures and is limited to conditional generation. To address these limitations, we propose Token Perturbation Guidance (TPG), a novel method that applies perturbation matrices directly to intermediate token representations within the diffusion network. TPG employs a norm-preserving shuffling operation to provide effective and stable guidance signals that improve generation quality without architectural changes. As a result, TPG is training-free and agnostic to input conditions, making it readily applicable to both conditional and unconditional generation. We further analyze the guidance term provided by TPG and show that its effect on sampling more closely resembles CFG compared to existing training-free guidance techniques. Extensive experiments on SDXL and Stable Diffusion 2.1 show that TPG achieves nearly a 2times improvement in FID for unconditional generation over the SDXL baseline, while closely matching CFG in prompt alignment. These results establish TPG as a general, condition-agnostic guidance method that brings CFG-like benefits to a broader class of diffusion models. The code is available at https://github.com/TaatiTeam/Token-Perturbation-Guidance

Synthesis procedures play a critical role in materials research, as they directly affect material properties. With data-driven approaches increasingly accelerating materials discovery, there is growing interest in extracting synthesis procedures from scientific literature as structured data. However, existing studies often rely on rigid, domain-specific schemas with predefined fields for structuring synthesis procedures or assume that synthesis procedures are linear sequences of operations, which limits their ability to capture the structural complexity of real-world procedures. To address these limitations, we adopt PROV-DM, an international standard for provenance information, which supports flexible, graph-based modeling of procedures. We present MatPROV, a dataset of PROV-DM-compliant synthesis procedures extracted from scientific literature using large language models. MatPROV captures structural complexities and causal relationships among materials, operations, and conditions through visually intuitive directed graphs. This representation enables machine-interpretable synthesis knowledge, opening opportunities for future research such as automated synthesis planning and optimization.

Discovering functional crystalline materials entails navigating an immense combinatorial design space. While recent advances in generative artificial intelligence have enabled the sampling of chemically plausible compositions and structures, a fundamental challenge remains: the objective misalignment between likelihood-based sampling in generative modelling and targeted focus on underexplored regions where novel compounds reside. Here, we introduce a reinforcement learning framework that guides latent denoising diffusion models toward diverse and novel, yet thermodynamically viable crystalline compounds. Our approach integrates group relative policy optimisation with verifiable, multi-objective rewards that jointly balance creativity, stability, and diversity. Beyond de novo generation, we demonstrate enhanced property-guided design that preserves chemical validity, while targeting desired functional properties. This approach establishes a modular foundation for controllable AI-driven inverse design that addresses the novelty-validity trade-off across scientific discovery applications of generative models.

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic pi-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million pi-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).

Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be requested during the generation process. However, conditioning of transformer-based approaches, in particular, is constrained by discrete tokenisation schemes and the risk of catastrophic forgetting during fine-tuning. This work introduces CrystaLLM-π (property injection), a conditional autoregressive framework that integrates continuous property representations directly into the transformer's attention mechanism. Two architectures, Property-Key-Value (PKV) Prefix attention and PKV Residual attention, are presented. These methods bypass inefficient sequence-level tokenisation and preserve foundational knowledge from unsupervised pre-training on Crystallographic Information Files (CIFs) as textual input. We establish the efficacy of these mechanisms through systematic robustness studies and evaluate the framework's versatility across two distinct tasks. First, for structure recovery, the model processes high-dimensional, heterogeneous X-ray diffraction patterns, achieving structural accuracy competitive with specialised models and demonstrating applications to experimental structure recovery and polymorph differentiation. Second, for materials discovery, the model is fine-tuned on a specialised photovoltaic dataset to generate novel, stable candidates validated by Density Functional Theory (DFT). It implicitly learns to target optimal band gap regions for high photovoltaic efficiency, demonstrating a capability to map complex structure-property relationships. CrystaLLM-π provides a unified, flexible, and computationally efficient framework for inverse materials design.

Unconditional human image generation is an important task in vision and graphics, which enables various applications in the creative industry. Existing studies in this field mainly focus on "network engineering" such as designing new components and objective functions. This work takes a data-centric perspective and investigates multiple critical aspects in "data engineering", which we believe would complement the current practice. To facilitate a comprehensive study, we collect and annotate a large-scale human image dataset with over 230K samples capturing diverse poses and textures. Equipped with this large dataset, we rigorously investigate three essential factors in data engineering for StyleGAN-based human generation, namely data size, data distribution, and data alignment. Extensive experiments reveal several valuable observations w.r.t. these aspects: 1) Large-scale data, more than 40K images, are needed to train a high-fidelity unconditional human generation model with vanilla StyleGAN. 2) A balanced training set helps improve the generation quality with rare face poses compared to the long-tailed counterpart, whereas simply balancing the clothing texture distribution does not effectively bring an improvement. 3) Human GAN models with body centers for alignment outperform models trained using face centers or pelvis points as alignment anchors. In addition, a model zoo and human editing applications are demonstrated to facilitate future research in the community.

Diffusion models trained with mean squared error loss tend to generate unrealistic samples. Current state-of-the-art models rely on classifier-free guidance to improve sample quality, yet its surprising effectiveness is not fully understood. In this paper, We show that the effectiveness of classifier-free guidance partly originates from it being a form of implicit perceptual guidance. As a result, we can directly incorporate perceptual loss in diffusion training to improve sample quality. Since the score matching objective used in diffusion training strongly resembles the denoising autoencoder objective used in unsupervised training of perceptual networks, the diffusion model itself is a perceptual network and can be used to generate meaningful perceptual loss. We propose a novel self-perceptual objective that results in diffusion models capable of generating more realistic samples. For conditional generation, our method only improves sample quality without entanglement with the conditional input and therefore does not sacrifice sample diversity. Our method can also improve sample quality for unconditional generation, which was not possible with classifier-free guidance before.

We investigate a relatively under-explored class of hybrid neurosymbolic models that integrate symbolic learning with neural reasoning to construct data generators meeting formal correctness criteria. In Symbolic Neural Generators (SNGs), symbolic learners examine logical specifications of feasible data from a small set of instances -- sometimes just one. Each specification in turn constrains the conditional information supplied to a neural-based generator, which rejects any instance violating the symbolic specification. Like other neurosymbolic approaches, SNG exploits the complementary strengths of symbolic and neural methods. The outcome of an SNG is a pair (H, X), where H is a symbolic description of feasible instances constructed from data, and X a set of generated new instances that satisfy the description. We introduce a semantics for such systems, based on the construction of appropriate base and fibre partially-ordered sets combined into an overall partial order. We implement an SNG combining a restricted form of Inductive Logic Programming (ILP) with a large language model (LLM) and evaluate it on early-stage drug design. Our main interest is the description and the set of potential inhibitor molecules generated by the SNG. On benchmark problems -- where drug targets are well understood -- SNG performance is statistically comparable to state-of-the-art methods. On exploratory problems with poorly understood targets, generated molecules exhibit binding affinities on par with leading clinical candidates. Experts further find the symbolic specifications useful as preliminary filters, with several generated molecules identified as viable for synthesis and wet-lab testing.

The screenplay serves as the foundation for television production, defining narrative structure, character development, and dialogue. While Large Language Models (LLMs) show great potential in creative writing, direct end-to-end generation approaches often fail to produce well-crafted screenplays. We argue this failure stems from forcing a single model to simultaneously master two disparate capabilities: creative narrative construction and rigid format adherence. The resulting outputs may mimic superficial style but lack the deep structural integrity and storytelling substance required for professional use. To enable LLMs to generate high-quality screenplays, we introduce Dual-Stage Refinement (DSR), a decomposed framework that decouples creative narrative generation from format conversion. The first stage transforms a brief outline into rich, novel-style prose. The second stage refines this narrative into a professionally formatted screenplay. This separation enables the model to specialize in one distinct capability at each stage. A key challenge in implementing DSR is the scarcity of paired outline-to-novel training data. We address this through hybrid data synthesis: reverse synthesis deconstructs existing screenplays into structured inputs, while forward synthesis leverages these inputs to generate high-quality narrative texts as training targets. Blind evaluations by professional screenwriters show that DSR achieves a 75% win rate against strong baselines like Gemini-2.5-Pro and reaches 82.7% of human-level performance. Our work demonstrates that decomposed generation architecture with tailored data synthesis effectively specializes LLMs in complex creative domains.

With the help of simple fine-tuning, one can artificially embed hidden text into large language models (LLMs). This text is revealed only when triggered by a specific query to the LLM. Two primary applications are LLM fingerprinting and steganography. In the context of LLM fingerprinting, a unique text identifier (fingerprint) is embedded within the model to verify licensing compliance. In the context of steganography, the LLM serves as a carrier for hidden messages that can be disclosed through a designated trigger. Our work demonstrates that embedding hidden text in the LLM via fine-tuning, though seemingly secure due to the vast number of potential triggers (any sequence of characters or tokens could serve as a trigger), is susceptible to extraction through analysis of the LLM's output decoding process. We propose a novel approach to extraction called Unconditional Token Forcing. It is premised on the hypothesis that iteratively feeding each token from the LLM's vocabulary into the model should reveal sequences with abnormally high token probabilities, indicating potential embedded text candidates. Additionally, our experiments show that when the first token of a hidden fingerprint is used as an input, the LLM not only produces an output sequence with high token probabilities, but also repetitively generates the fingerprint itself. We also present a method to hide text in such a way that it is resistant to Unconditional Token Forcing, which we named Unconditional Token Forcing Confusion.

Metasurfaces are ultrathin, engineered materials composed of nanostructures that manipulate light in ways unattainable by natural materials. Recent advances have leveraged computational optimization, machine learning, and deep learning to automate their design. However, existing approaches exhibit two fundamental limitations: (1) they often restrict the model to generating only a subset of design parameters, and (2) they rely on heavily downsampled spectral targets, which compromises both the novelty and accuracy of the resulting structures. The core challenge lies in developing a generative model capable of exploring a large, unconstrained design space while precisely capturing the intricate physical relationships between material parameters and their high-resolution spectral responses. In this paper, we introduce MetaDiT, a novel framework for high-fidelity metasurface design that addresses these limitations. Our approach leverages a robust spectrum encoder pretrained with contrastive learning, providing strong conditional guidance to a Diffusion Transformer-based backbone. Experiments demonstrate that MetaDiT outperforms existing baselines in spectral accuracy, we further validate our method through extensive ablation studies. Our code and model weights will be open-sourced to facilitate future research.

It is widely believed that noise conditioning is indispensable for denoising diffusion models to work successfully. This work challenges this belief. Motivated by research on blind image denoising, we investigate a variety of denoising-based generative models in the absence of noise conditioning. To our surprise, most models exhibit graceful degradation, and in some cases, they even perform better without noise conditioning. We provide a theoretical analysis of the error caused by removing noise conditioning and demonstrate that our analysis aligns with empirical observations. We further introduce a noise-unconditional model that achieves a competitive FID of 2.23 on CIFAR-10, significantly narrowing the gap to leading noise-conditional models. We hope our findings will inspire the community to revisit the foundations and formulations of denoising generative models.

Automated Verilog code synthesis poses significant challenges and typically demands expert oversight. Traditional high-level synthesis (HLS) methods often fail to scale for real-world designs. While large language models (LLMs) have enhanced scalability, they often introduce syntactical and logical errors requiring extensive post-generation verification. Here, we introduce a novel conjunctive normal form (CNF)-guided synthesis methodology. The idea is to have an LLM generate CNF clauses, a format widely used for formal verification and synthesis validation in hardware design, but here it is used to formally describe the desired circuit functionality. These CNF specifications are then deterministically converted into Verilog, ensuring correctness by construction. Our approach fine-tunes an open-source and lightweight LLM, namely the CPU-deployable LLama-3.2-3B-Instruct model (parameters < 4B), on a dataset of standard RTL components. Experimental results demonstrate that our approach reliably produces functionally correct Verilog code on the first attempt, compared to other lightweight open-source SoTA works such as Verigen (2B parameters) and RTLCoder (4-bit quantized with around 7B parameters). We will release our method and data in full post peer-review.

This work introduces audio2chart, a framework for the automatic generation of Guitar Hero style charts directly from raw audio. The task is formalized as a sequence prediction problem, where models are trained to generate discrete chart tokens aligned with the audio on discrete time steps. An unconditional baseline demonstrates strong predictive performance, while the addition of audio conditioning yields consistent improvements across accuracy based metrics. This work demonstrates that incorporating audio conditioning is both feasible and effective for improving note prediction in automatic chart generation. The complete codebase for training and inference is publicly available on GitHub supporting reproducible research on neural chart generation. A family of pretrained models is released on Hugging Face.

Discovering novel materials is critical for technological advancements such as solar cells, batteries, and carbon capture. However, the development of new materials is constrained by a slow and expensive trial-and-error process. To accelerate this pipeline, we introduce PLaID++, a Large Language Model (LLM) fine-tuned for stable and property-guided crystal generation. We fine-tune Qwen-2.5 7B to generate crystal structures using a novel Wyckoff-based text representation. We show that generation can be effectively guided with a reinforcement learning technique based on Direct Preference Optimization (DPO), with sampled structures categorized by their stability, novelty, and space group. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a sim50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our experiments highlight the effectiveness of iterative DPO, achieving sim115\% and sim50\% improvements in unconditional and space group conditioned generation, respectively, compared to fine-tuning alone. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either require artifactual dequantization or specific node/edge orderings, lack desiderata such as permutation invariance, or induce discrepancy between the encoding and the decoding steps that necessitates post hoc validity correction. We circumvent these issues with novel continuous normalizing E(3)-equivariant flows, based on a system of node ODEs coupled as a graph PDE, that repeatedly reconcile locally toward globally aligned densities. Our models can be cast as message-passing temporal networks, and result in superlative performance on the tasks of density estimation and molecular generation. In particular, our generated samples achieve state-of-the-art on both the standard QM9 and ZINC250K benchmarks.

Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existing approaches rely on template-based models that define subgraph matching rules, but whether or not a chemical reaction can proceed is not defined by hard decision rules. In this work, we propose a new approach to this task using the Conditional Graph Logic Network, a conditional graphical model built upon graph neural networks that learns when rules from reaction templates should be applied, implicitly considering whether the resulting reaction would be both chemically feasible and strategic. We also propose an efficient hierarchical sampling to alleviate the computation cost. While achieving a significant improvement of 8.1% over current state-of-the-art methods on the benchmark dataset, our model also offers interpretations for the prediction.

Bold claims about AI's role in science-from "AGI will cure all diseases" to promises of radically accelerated discovery-raise a central epistemic question: do large language models (LLMs) truly generate new knowledge, or do they merely remix memorized fragments? We propose unlearning-as-ablation as a falsifiable probe of constructive scientific discovery. The idea is to systematically remove a target result together with its forget-closure (supporting lemmas, paraphrases, and multi-hop entailments) and then evaluate whether the model can re-derive the result from only permitted axioms and tools. Success would indicate generative capability beyond recall; failure would expose current limits. Unlike prevailing motivations for unlearning-privacy, copyright, or safety-our framing repositions it as an epistemic probe for AI-for-Science. We outline a minimal pilot in mathematics and algorithms to illustrate feasibility, and sketch how the same approach could later be extended to domains such as physics or chemistry. This is a position paper: our contribution is conceptual and methodological, not empirical. We aim to stimulate discussion on how principled ablation tests could help distinguish models that reconstruct knowledge from those that merely retrieve it, and how such probes might guide the next generation of AI-for-Science benchmarks.

Reliable verifiable data has become a key driver of capability gains in modern language models, enabling stable reinforcement learning with verifiable rewards and effective distillation that transfers competence across math, coding, and agentic tasks. Yet constructing generalizable synthetic verifiable data remains difficult due to hallucination-prone generation, and weak or trivial verification artifacts that fail to separate strong from weak solutions. Existing approaches often rely on task-specific heuristics or post-hoc filters that do not transfer across domains and lack a principled, universal evaluator of verifiability. In this work, we introduce an evolutionary, task-agnostic, strategy-guided, executably-checkable data synthesis framework that, from minimal seed supervision, jointly synthesizes problems, diverse candidate solutions, and verification artifacts, and iteratively discovers strategies via a consistency-based evaluator that enforces agreement between human-annotated and strategy-induced checks. This pipeline upgrades filtering into principled synthesis: it reliably assembles coherent, verifiable training instances and generalizes without domain-specific rules. Our experiments demonstrate the effectiveness of the proposed approach under both RLVR and model distillation training paradigms. The results show that training with our synthesized data yields significant improvements on both the LiveCodeBench and AgentBench-OS tasks, highlighting the robust generalization of our framework.

Large-scale pre-training frameworks like CLIP have revolutionized multimodal learning, but their reliance on web-scraped datasets, frequently containing private user data, raises serious concerns about misuse. Unlearnable Examples (UEs) have emerged as a promising countermeasure against unauthorized model training, employing carefully crafted unlearnable noise to disrupt the learning of meaningful representations from protected data. Current approaches typically generate UEs by jointly optimizing unlearnable noise for both images and their associated text descriptions (or labels). However, this optimization process is often computationally prohibitive for on-device execution, forcing reliance on external third-party services. This creates a fundamental privacy paradox: users must initially expose their data to these very services to achieve protection, thereby compromising privacy in the process. Such a contradiction has severely hindered the development of practical, scalable data protection solutions. To resolve this paradox, we introduce Text-to-Unlearnable Example (T2UE), a novel framework that enables users to generate UEs using only text descriptions. T2UE circumvents the need for original image data by employing a text-to-image (T2I) model to map text descriptions into the image (noise) space, combined with an error-minimization framework to produce effective unlearnable noise. Extensive experiments show that T2UE-protected data substantially degrades performance in downstream tasks (e.g., cross-modal retrieval) for state-of-the-art models. Notably, the protective effect generalizes across diverse architectures and even to supervised learning settings. Our work demonstrates the feasibility of "zero-contact data protection", where personal data can be safeguarded based solely on their textual descriptions, eliminating the need for direct data exposure.

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving de novo design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both de novo design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks.

The sharp increase in data-related expenses has motivated research into condensing datasets while retaining the most informative features. Dataset distillation has thus recently come to the fore. This paradigm generates synthetic datasets that are representative enough to replace the original dataset in training a neural network. To avoid redundancy in these synthetic datasets, it is crucial that each element contains unique features and remains diverse from others during the synthesis stage. In this paper, we provide a thorough theoretical and empirical analysis of diversity within synthesized datasets. We argue that enhancing diversity can improve the parallelizable yet isolated synthesizing approach. Specifically, we introduce a novel method that employs dynamic and directed weight adjustment techniques to modulate the synthesis process, thereby maximizing the representativeness and diversity of each synthetic instance. Our method ensures that each batch of synthetic data mirrors the characteristics of a large, varying subset of the original dataset. Extensive experiments across multiple datasets, including CIFAR, Tiny-ImageNet, and ImageNet-1K, demonstrate the superior performance of our method, highlighting its effectiveness in producing diverse and representative synthetic datasets with minimal computational expense. Our code is available at https://github.com/AngusDujw/Diversity-Driven-Synthesis.https://github.com/AngusDujw/Diversity-Driven-Synthesis.

Computational synthesis planning approaches have achieved recent success in organic chemistry, where tabulated synthesis procedures are readily available for supervised learning. The syntheses of inorganic materials, however, exist primarily as natural language narratives contained within scientific journal articles. This synthesis information must first be extracted from the text in order to enable analogous synthesis planning methods for inorganic materials. In this work, we present a system for automatically extracting structured representations of synthesis procedures from the texts of materials science journal articles that describe explicit, experimental syntheses of inorganic compounds. We define the structured representation as a set of linked events made up of extracted scientific entities and evaluate two unsupervised approaches for extracting these structures on expert-annotated articles: a strong heuristic baseline and a generative model of procedural text. We also evaluate a variety of supervised models for extracting scientific entities. Our results provide insight into the nature of the data and directions for further work in this exciting new area of research.

Flow-based generative models have achieved remarkable progress, with classifier-free guidance (CFG) becoming the standard for high-fidelity generation. However, the conventional practice of applying a strong, fixed guidance scale throughout inference is poorly suited for the rapid, few-step sampling required by modern applications. In this work, we uncover the root cause of this conflict: a fundamental sampling instability where the earliest steps are acutely sensitive to guidance. We trace this to a significant spike in the ratio of conditional to unconditional predictions--a spike that we prove to be an inherent property of the training data distribution itself, making it a almost inevitable challenge. Applying a high, static guidance value during this volatile initial phase leads to an exponential amplification of error, degrading image quality. To resolve this, we propose a simple, theoretically grounded, adaptive guidance schedule that automatically dampens the guidance scale at early steps based on the evolving ratio. Our method is lightweight, incurs no inference overhead, and is compatible with standard frameworks. Experiments across state-of-the-art image (SD3.5, Qwen-Image) and video (WAN2.1) models show our approach enables up to 3x faster sampling while maintaining or improving quality, robustness, and semantic alignment. Our findings highlight that adapting guidance to the sampling process, rather than fixing it, is critical for unlocking the full potential of fast, flow-based models.

We introduce transductive program synthesis, a new formulation of the program synthesis task that explicitly leverages test inputs during synthesis. While prior approaches to program synthesis--whether based on natural language descriptions or input-output examples--typically aim to generalize from training examples, they often struggle with robustness, especially in real-world settings where training examples are limited and test inputs involve various edge cases. To address this, we propose a novel framework that improves robustness by treating synthesis as an active learning over a finite hypothesis class defined by programs' outputs. We use an LLM to predict outputs for selected test inputs and eliminate inconsistent hypotheses, where the inputs are chosen via a greedy maximin algorithm to minimize the number of LLM queries required. We evaluate our approach on four benchmarks: Playgol, MBPP+, 1D-ARC, and programmatic world modeling on MiniGrid. We demonstrate that our method significantly improves program synthesis in both accuracy and efficiency. We release our code at https://github.com/klee972/SYNTRA.

Novel view synthesis from a single input image is a challenging task, where the goal is to generate a new view of a scene from a desired camera pose that may be separated by a large motion. The highly uncertain nature of this synthesis task due to unobserved elements within the scene (i.e. occlusion) and outside the field-of-view makes the use of generative models appealing to capture the variety of possible outputs. In this paper, we propose a novel generative model capable of producing a sequence of photorealistic images consistent with a specified camera trajectory, and a single starting image. Our approach is centred on an autoregressive conditional diffusion-based model capable of interpolating visible scene elements, and extrapolating unobserved regions in a view, in a geometrically consistent manner. Conditioning is limited to an image capturing a single camera view and the (relative) pose of the new camera view. To measure the consistency over a sequence of generated views, we introduce a new metric, the thresholded symmetric epipolar distance (TSED), to measure the number of consistent frame pairs in a sequence. While previous methods have been shown to produce high quality images and consistent semantics across pairs of views, we show empirically with our metric that they are often inconsistent with the desired camera poses. In contrast, we demonstrate that our method produces both photorealistic and view-consistent imagery.

Unconditional flow-matching trains diffusion models to transport samples from a source distribution to a target distribution by enforcing that the flows between sample pairs are unique. However, in conditional settings (e.g., class-conditioned models), this uniqueness is no longer guaranteed--flows from different conditions may overlap, leading to more ambiguous generations. We introduce Contrastive Flow Matching, an extension to the flow matching objective that explicitly enforces uniqueness across all conditional flows, enhancing condition separation. Our approach adds a contrastive objective that maximizes dissimilarities between predicted flows from arbitrary sample pairs. We validate Contrastive Flow Matching by conducting extensive experiments across varying model architectures on both class-conditioned (ImageNet-1k) and text-to-image (CC3M) benchmarks. Notably, we find that training models with Contrastive Flow Matching (1) improves training speed by a factor of up to 9x, (2) requires up to 5x fewer de-noising steps and (3) lowers FID by up to 8.9 compared to training the same models with flow matching. We release our code at: https://github.com/gstoica27/DeltaFM.git.

Music performance synthesis aims to synthesize a musical score into a natural performance. In this paper, we borrow recent advances in text-to-speech synthesis and present the Deep Performer -- a novel system for score-to-audio music performance synthesis. Unlike speech, music often contains polyphony and long notes. Hence, we propose two new techniques for handling polyphonic inputs and providing a fine-grained conditioning in a transformer encoder-decoder model. To train our proposed system, we present a new violin dataset consisting of paired recordings and scores along with estimated alignments between them. We show that our proposed model can synthesize music with clear polyphony and harmonic structures. In a listening test, we achieve competitive quality against the baseline model, a conditional generative audio model, in terms of pitch accuracy, timbre and noise level. Moreover, our proposed model significantly outperforms the baseline on an existing piano dataset in overall quality.

Current advances in human head modeling allow to generate plausible-looking 3D head models via neural representations. Nevertheless, constructing complete high-fidelity head models with explicitly controlled animation remains an issue. Furthermore, completing the head geometry based on a partial observation, e.g. coming from a depth sensor, while preserving details is often problematic for the existing methods. We introduce a generative model for detailed 3D head meshes on top of an articulated 3DMM which allows explicit animation and high-detail preservation at the same time. Our method is trained in two stages. First, we register a parametric head model with vertex displacements to each mesh of the recently introduced NPHM dataset of accurate 3D head scans. The estimated displacements are baked into a hand-crafted UV layout. Second, we train a StyleGAN model in order to generalize over the UV maps of displacements. The decomposition of the parametric model and high-quality vertex displacements allows us to animate the model and modify it semantically. We demonstrate the results of unconditional generation and fitting to the full or partial observation. The project page is available at https://seva100.github.io/headcraft.

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and, with data-driven guidance, conditional generation within their training domain. Reliably sampling from high-value regions beyond the training data, however, remains an open challenge -- with current methods predominantly focusing on modifying the diffusion process itself. In this paper, we develop context-guided diffusion (CGD), a simple plug-and-play method that leverages unlabeled data and smoothness constraints to improve the out-of-distribution generalization of guided diffusion models. We demonstrate that this approach leads to substantial performance gains across various settings, including continuous, discrete, and graph-structured diffusion processes with applications across drug discovery, materials science, and protein design.

Logic synthesis, a pivotal stage in chip design, entails optimizing chip specifications encoded in hardware description languages like Verilog into highly efficient implementations using Boolean logic gates. The process involves a sequential application of logic minimization heuristics (``synthesis recipe"), with their arrangement significantly impacting crucial metrics such as area and delay. Addressing the challenge posed by the broad spectrum of design complexities - from variations of past designs (e.g., adders and multipliers) to entirely novel configurations (e.g., innovative processor instructions) - requires a nuanced `synthesis recipe` guided by human expertise and intuition. This study conducts a thorough examination of learning and search techniques for logic synthesis, unearthing a surprising revelation: pre-trained agents, when confronted with entirely novel designs, may veer off course, detrimentally affecting the search trajectory. We present ABC-RL, a meticulously tuned alpha parameter that adeptly adjusts recommendations from pre-trained agents during the search process. Computed based on similarity scores through nearest neighbor retrieval from the training dataset, ABC-RL yields superior synthesis recipes tailored for a wide array of hardware designs. Our findings showcase substantial enhancements in the Quality-of-result (QoR) of synthesized circuits, boasting improvements of up to 24.8% compared to state-of-the-art techniques. Furthermore, ABC-RL achieves an impressive up to 9x reduction in runtime (iso-QoR) when compared to current state-of-the-art methodologies.

Inductive program synthesis, or programming by example, requires synthesizing functions from input-output examples that generalize to unseen inputs. While large language model agents have shown promise in programming tasks guided by natural language, their ability to perform inductive program synthesis is underexplored. Existing evaluation protocols rely on static sets of examples and held-out tests, offering no feedback when synthesized functions are incorrect and failing to reflect real-world scenarios such as reverse engineering. We propose CodeARC, the Code Abstraction and Reasoning Challenge, a new evaluation framework where agents interact with a hidden target function by querying it with new inputs, synthesizing candidate functions, and iteratively refining their solutions using a differential testing oracle. This interactive setting encourages agents to perform function calls and self-correction based on feedback. We construct the first large-scale benchmark for general-purpose inductive program synthesis, featuring 1114 functions. Among 18 models evaluated, o3-mini performs best with a success rate of 52.7%, highlighting the difficulty of this task. Fine-tuning LLaMA-3.1-8B-Instruct on curated synthesis traces yields up to a 31% relative performance gain. CodeARC provides a more realistic and challenging testbed for evaluating LLM-based program synthesis and inductive reasoning.

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

Classifier guidance is a recently introduced method to trade off mode coverage and sample fidelity in conditional diffusion models post training, in the same spirit as low temperature sampling or truncation in other types of generative models. Classifier guidance combines the score estimate of a diffusion model with the gradient of an image classifier and thereby requires training an image classifier separate from the diffusion model. It also raises the question of whether guidance can be performed without a classifier. We show that guidance can be indeed performed by a pure generative model without such a classifier: in what we call classifier-free guidance, we jointly train a conditional and an unconditional diffusion model, and we combine the resulting conditional and unconditional score estimates to attain a trade-off between sample quality and diversity similar to that obtained using classifier guidance.

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT integrates an encoder to learn numerical and categorical property representations with the Transformer-based denoiser. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, Graph DiT is trained with a novel graph-dependent noise model for accurate estimation of graph-related noise in molecules. We extensively validate Graph DiT for multi-conditional polymer and small molecule generation. Results demonstrate the superiority of Graph DiT across nine metrics from distribution learning to condition control for molecular properties. A polymer inverse design task for gas separation with feedback from domain experts further demonstrates its practical utility.

Synthesis planning aiming to find pathways of reactions for a target molecule is one of the most important and challenging tasks in drug discovery. Recent progress has produced both specialized deep-learning retrosynthesis systems and general-purpose large language models, but objective comparison remains difficult due to the lack of flexible, chemically interpretable benchmarking protocols. In the current study, we are introducing the URSA (Utilitarian RetroSynthesis Assessment) evaluation framework that provides the opportunity to benchmark the synthetic routes not only from a formal perspective, such as convergence to commercially available starting materials, but also from a chemical plausibility perspective, mimicking the way expert chemists evaluate the reactions and routes. The study covers a comprehensive evaluation of both conventional end-to-end retrosynthesis solutions and LLMs for the synthesis planning task on a set of novel, diverse target molecules with undisclosed synthetic routes, which represent realistic tasks in the daily drug design routine. We find that while LLMs can support high-level strategic planning, they currently underperform specialized retrosynthesis models in reliably solving synthesis planning tasks.

Hyperspectral unmixing is one of the crucial steps for many hyperspectral applications. The problem of hyperspectral unmixing has proven to be a difficult task in unsupervised work settings where the endmembers and abundances are both unknown. What is more, this task becomes more challenging in the case that the spectral bands are degraded with noise. This paper presents a robust model for unsupervised hyperspectral unmixing. Specifically, our model is developed with the correntropy based metric where the non-negative constraints on both endmembers and abundances are imposed to keep physical significance. In addition, a sparsity prior is explicitly formulated to constrain the distribution of the abundances of each endmember. To solve our model, a half-quadratic optimization technique is developed to convert the original complex optimization problem into an iteratively re-weighted NMF with sparsity constraints. As a result, the optimization of our model can adaptively assign small weights to noisy bands and give more emphasis on noise-free bands. In addition, with sparsity constraints, our model can naturally generate sparse abundances. Experiments on synthetic and real data demonstrate the effectiveness of our model in comparison to the related state-of-the-art unmixing models.

Large language models (LLMs) trained on unfiltered corpora inherently risk retaining sensitive information, necessitating selective knowledge unlearning for regulatory compliance and ethical safety. However, existing parameter-modifying methods face fundamental limitations: high computational costs, uncontrollable forgetting boundaries, and strict dependency on model weight access. These constraints render them impractical for closed-source models, yet current non-invasive alternatives remain unsystematic and reliant on empirical experience. To address these challenges, we propose the Controllable Alignment Prompting for Unlearning (CAP) framework, an end-to-end prompt-driven unlearning paradigm. CAP decouples unlearning into a learnable prompt optimization process via reinforcement learning, where a prompt generator collaborates with the LLM to suppress target knowledge while preserving general capabilities selectively. This approach enables reversible knowledge restoration through prompt revocation. Extensive experiments demonstrate that CAP achieves precise, controllable unlearning without updating model parameters, establishing a dynamic alignment mechanism that overcomes the transferability limitations of prior methods.

Diffusion probabilistic models (DPMs) have demonstrated a very promising ability in high-resolution image synthesis. However, sampling from a pre-trained DPM usually requires hundreds of model evaluations, which is computationally expensive. Despite recent progress in designing high-order solvers for DPMs, there still exists room for further speedup, especially in extremely few steps (e.g., 5~10 steps). Inspired by the predictor-corrector for ODE solvers, we develop a unified corrector (UniC) that can be applied after any existing DPM sampler to increase the order of accuracy without extra model evaluations, and derive a unified predictor (UniP) that supports arbitrary order as a byproduct. Combining UniP and UniC, we propose a unified predictor-corrector framework called UniPC for the fast sampling of DPMs, which has a unified analytical form for any order and can significantly improve the sampling quality over previous methods. We evaluate our methods through extensive experiments including both unconditional and conditional sampling using pixel-space and latent-space DPMs. Our UniPC can achieve 3.87 FID on CIFAR10 (unconditional) and 7.51 FID on ImageNet 256times256 (conditional) with only 10 function evaluations. Code is available at https://github.com/wl-zhao/UniPC

High-quality material synthesis is essential for replicating complex surface properties to create realistic digital scenes. However, existing methods often suffer from inefficiencies in time and memory, require domain expertise, or demand extensive training data, with high-dimensional material data further constraining performance. Additionally, most approaches lack multi-modal guidance capabilities and standardized evaluation metrics, limiting control and comparability in synthesis tasks. To address these limitations, we propose NeuMaDiff, a novel neural material synthesis framework utilizing hyperdiffusion. Our method employs neural fields as a low-dimensional representation and incorporates a multi-modal conditional hyperdiffusion model to learn the distribution over material weights. This enables flexible guidance through inputs such as material type, text descriptions, or reference images, providing greater control over synthesis. To support future research, we contribute two new material datasets and introduce two BRDF distributional metrics for more rigorous evaluation. We demonstrate the effectiveness of NeuMaDiff through extensive experiments, including a novel statistics-based constrained synthesis approach, which enables the generation of materials of desired categories.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex molecules typically considered beyond the reach of existing retrosynthetic methods. DeepRetro is a novel, open-source framework that tightly integrates large language models (LLMs), traditional retrosynthetic engines, and expert human feedback in an iterative design loop. Prior approaches rely solely on template-based methods or unconstrained LLM outputs. In contrast, DeepRetro combines the precision of template-based methods with the generative flexibility of LLMs, controlled by rigorous chemical validity checks and enhanced by recursive refinement. This hybrid system dynamically explores and revises synthetic pathways, guided by both algorithmic checks and expert chemist feedback through an interactive user interface. While DeepRetro achieves strong performance on standard retrosynthesis benchmarks, its true strength lies in its ability to propose novel, viable pathways to highly complex natural products-targets that have historically eluded automated planning. Through detailed case studies, we illustrate how this approach enables new routes for total synthesis and facilitates human-machine collaboration in organic chemistry. Beyond retrosynthesis, DeepRetro represents a working model for how to leverage LLMs in scientific discovery. We provide a transparent account of the system's design, algorithms, and human-feedback loop, enabling broad adaptation across scientific domains. By releasing DeepRetro as an open-source tool, we aim to empower chemists to tackle increasingly ambitious synthetic targets, accelerating progress in drug discovery, materials design, and beyond.

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure that designs are synthetically tractable. By incorporating a scalable transformer architecture and a diffusion module for building block selection, SynFormer surpasses existing models in synthesizable molecular design. We demonstrate SynFormer's effectiveness in two key applications: (1) local chemical space exploration, where the model generates synthesizable analogs of a reference molecule, and (2) global chemical space exploration, where the model aims to identify optimal molecules according to a black-box property prediction oracle. Additionally, we demonstrate the scalability of our approach via the improvement in performance as more computational resources become available. With our code and trained models openly available, we hope that SynFormer will find use across applications in drug discovery and materials science.

We introduce UnpredictaBench, an evaluation that tests the ability of large language models (LLMs) to capture true underlying distributions. As LLMs are increasingly used as substitutes for other entities (e.g., for humans in economic simulations), the tendency of many models to collapse towards a single plausible answer means a failure to capture the unpredictability of real systems. Recent work on improving output diversity is insufficient for this setting: simulation requires samples that are calibrated to a target distribution, not merely varied outputs. UnpredictaBench isolates a simplified but fundamental version of this problem: sampling outcomes from individual target distributions, including canonical statistical distributions, distributions induced by stochastic programs, and natural-language scenarios that describe random processes. We introduce 448 such problems together with KS@N, a general-purpose evaluation metric that quantifies how well a model outputs approximate black-box target distributions via the Kolmogorov-Smirnov statistical test. This is the rate at which we fail to reject model samples of size N against ground-truth samples, with larger N indicating greater difficulty. Tested across open and proprietary models, we find a large spread in distributional capabilities. For instance, when models generate samples of size 100 (KS@100, our standard metric), scores range from near 0 to over 20%. No model is able to achieve over 40% at KS@100, showing significant headroom in distributional sampling as a capability. Although adding reasoning can somewhat increase scores, we find no immediate solution for this issue. UnpredictaBench shows that even simple distributional simulation remains challenging, making it a necessary first step toward using LLMs as stand-ins for complex systems.