Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by a group action as equivalent, hence the target distribution is essentially defined on the quotient space with respect to the group. In this work, we establish a formal framework for diffusion modeling on a general quotient space, and apply it to molecular structure generation which follows the special Euclidean group $\text{SE}(3)$ symmetry. The framework reduces the necessity of learning the component corresponding to the group action, hence simplifies learning difficulty over conventional group-equivariant diffusion models, and the sampler guarantees recovering the target distribution, while heuristic alignment strategies lack proper samplers. The arguments are empirically validated on structure generation for small molecules and proteins, indicating that the principled quotient-space diffusion model provides a new framework that outperforms previous symmetry treatments.

Large language models (LLMs) can struggle to memorize factual knowledge in their parameters, often leading to hallucinations and poor performance on knowledge-intensive tasks. In this paper, we formalize fact memorization from an information-theoretic perspective and study how training data distributions affect fact accuracy. We show that fact accuracy is suboptimal (below the capacity limit) whenever the amount of information contained in the training data facts exceeds model capacity. This is further exacerbated when the fact frequency distribution is skewed (e.g. a power law). We propose data selection schemes based on the training loss alone that aim to limit the number of facts in the training data and flatten their frequency distribution. On semi-synthetic datasets containing high-entropy facts, our selection method effectively boosts fact accuracy to the capacity limit. When pretraining language models from scratch on an annotated Wikipedia corpus, our selection method enables a GPT2-Small model (110m parameters) to memorize 1.3X more entity facts compared to standard training, matching the performance of a 10X larger model (1.3B parameters) pretrained on the full dataset.

We study the role of batch size in stochastic conditional gradient methods under a $μ$-Kurdyka-Łojasiewicz ($μ$-KL) condition. Focusing on momentum-based stochastic conditional gradient algorithms (e.g., Scion), we derive a new analysis that explicitly captures the interaction between stepsize, batch size, and stochastic noise. Our study reveals a regime-dependent behavior: increasing the batch size initially improves optimization accuracy but, beyond a critical threshold, the benefits saturate and can eventually degrade performance under a fixed token budget. Notably, the theory predicts the magnitude of the optimal stepsize and aligns well with empirical practices observed in large-scale training. Leveraging these insights, we derive principled guidelines for selecting the batch size and stepsize, and propose an adaptive strategy that increases batch size and sequence length during training while preserving convergence guarantees. Experiments on NanoGPT are consistent with the theoretical predictions and illustrate the emergence of the predicted scaling regimes. Overall, our results provide a theoretical framework for understanding batch size scaling in stochastic conditional gradient methods and offer guidance for designing efficient training schedules in large-scale optimization.

Despite the success of reinforcement learning from human feedback (RLHF) in aligning language models, current reward modeling heavily relies on experimental feedback data collected from human annotators under controlled and costly conditions. In this work, we introduce observational reward modeling -- learning reward models with observational user feedback (e.g., clicks, copies, and upvotes) -- as a scalable and cost-effective alternative. We identify two fundamental challenges in this setting: (1) observational feedback is noisy due to annotation errors, which deviates it from true user preference; (2) observational feedback is biased by user preference, where users preferentially provide feedback on responses they feel strongly about, which creats a distribution shift between training and inference data. To address these challenges, we propose CausalRM, a causal-theoretic reward modeling framework that aims to learn unbiased reward models from observational feedback. To tackle challenge (1), CausalRM introduces a noise-aware surrogate loss term that is provably equivalent to the primal loss under noise-free conditions by explicitly modeling the annotation error generation process. To tackle challenge (2), CausalRM uses propensity scores -- the probability of a user providing feedback for a given response -- to reweight training samples, yielding a loss function that eliminates user preference bias. Extensive experiments across diverse LLM backbones and benchmark datasets validate that CausalRM effectively learns accurate reward signals from noisy and biased observational feedback and delivers substantial performance improvements on downstream RLHF tasks -- including a 49.2% gain on WildGuardMix and a 32.7% improvement on HarmBench. Code is available on our project website.

We study the problem of video-to-video synthesis, whose goal is to learn a mapping function from an input source video (e.g., a sequence of semantic segmentation masks) to an output photorealistic video that precisely depicts the content of the source video. While its image counterpart, the image-to-image translation problem, is a popular topic, the video-to-video synthesis problem is less explored in the literature. Without modeling temporal dynamics, directly applying existing image synthesis approaches to an input video often results in temporally incoherent videos of low visual quality. In this paper, we propose a video-to-video synthesis approach under the generative adversarial learning framework. Through carefully-designed generators and discriminators, coupled with a spatio-temporal adversarial objective, we achieve high-resolution, photorealistic, temporally coherent video results on a diverse set of input formats including segmentation masks, sketches, and poses. Experiments on multiple benchmarks show the advantage of our method compared to strong baselines. In particular, our model is capable of synthesizing 2K resolution videos of street scenes up to 30 seconds long, which significantly advances the state-of-the-art of video synthesis. Finally, we apply our method to future video prediction, outperforming several competing systems. Code, models, and more results are available at our website: https://github.com/NVIDIA/vid2vid. (Please use Adobe Reader to see the embedded videos in the paper.)

Imbalanced datasets pose a difficulty in fraud detection, as classifiers are often biased toward the majority class and perform poorly on rare fraudulent transactions. Synthetic data generation is therefore commonly used to mitigate this problem. In this work, we propose the Clustered Embedding Diffusion-Transformer (EmDT), a diffusion model designed to generate fraudulent samples. Our key innovation is to leverage UMAP clustering to identify distinct fraudulent patterns, and train a Transformer denoising network with sinusoidal positional embeddings to capture feature relationships throughout the diffusion process. Once the synthetic data has been generated, we employ a standard decision-tree-based classifier (e.g., XGBoost) for classification, as this type of model remains better suited to tabular datasets. Experiments on a credit card fraud detection dataset demonstrate that EmDT significantly improves downstream classification performance compared to existing oversampling and generative methods, while maintaining comparable privacy protection and preserving feature correlations present in the original data.

Your Out-of-Distribution Detection Method is Not Robust!

This task has received a considerable amount of attention, particularly for classical ways of modeling distributions like structured prediction.

Score-based generative models (SGMs) aim at generating samples from a target distribution by approximating the reverse-time dynamics of a stochastic differential equation. Despite their strong empirical performance, classical samplers initialized from a Gaussian distribution require a long time horizon noising typically inducing a large number of discretization steps and high computational cost. In this work, we present a Kullback-Leibler convergence analysis of Variance Exploding diffusion samplers that highlights the critical role of the backward process initialization. Based on this result, we propose a theoretically grounded sampling strategy that learns the reverse-time initialization, directly minimizing the initialization error. The resulting procedure is independent of the specific score training procedure, network architecture, and discretization scheme. Experiments on toy distributions and benchmark datasets demonstrate competitive or improved generative quality while using significantly fewer sampling steps.

Then we introduce a semantic mapper that produces the proxy masks from various input conditions including semantic masks.