Synthetic Data Generation

Diffusion-based image generation models excel at producing high-quality synthetic content, but suffer from slow and computationally expensive inference. Prior work has attempted to mitigate this by caching and reusing features within diffusion transformers across inference steps. These methods, however, often rely on rigid heuristics that result in limited acceleration or poor generalization across architectures. We propose **E**volutionary **C**aching to **A**ccelerate **D**iffusion models (ECAD), a genetic algorithm that learns efficient, per-model, caching schedules forming a Pareto frontier, using only a small set of calibration prompts. ECAD requires no modifications to network parameters or reference images. It offers significant inference speedups, enables fine-grained control over the quality-latency trade-off, and adapts seamlessly to different diffusion models. Notably, ECAD's learned schedules can generalize effectively to resolutions and model variants not seen during calibration. We evaluate ECAD on PixArt-alpha, PixArt-Sigma, and FLUX-1.dev using multiple metrics (FID, CLIP, Image Reward) across diverse benchmarks (COCO, MJHQ-30k, PartiPrompts), demonstrating consistent improvements over previous approaches. On PixArt-alpha, ECAD identifies a schedule that outperforms the previous state-of-the-art method by 4.47 COCO FID while increasing inference speedup from 2.35x to 2.58x. Our results establish ECAD as a scalable and generalizable approach for accelerating diffusion inference.

Recent advancements in driving world models enable controllable generation of high-quality RGB videos or multimodal videos. Existing methods primarily focus on metrics related to generation quality and controllability. However, they often overlook the evaluation of downstream perception tasks, which are {\bf really crucial} for the performance of autonomous driving. Existing methods usually leverage a training strategy that first pretrains on synthetic data and finetunes on real data, resulting in twice the epochs compared to the baseline (real data only). When we double the epochs in the baseline, the benefit of synthetic data becomes negligible. To thoroughly demonstrate the benefit of synthetic data, we introduce Dream4Drive, a novel synthetic data generation framework designed for enhancing the downstream perception tasks. Dream4Drive first decomposes the input video into several 3D-aware guidance maps and subsequently renders the 3D assets onto these guidance maps. Finally, the driving world model is fine-tuned to produce the edited, multi-view photorealistic videos, which can be used to train the downstream perception models. Dream4Drive enables unprecedented flexibility in generating multi-view corner cases at scale, significantly boosting corner case perception in autonomous driving. To facilitate future research, we also contribute a large-scale 3D asset dataset named DriveObj3D, covering the typical categories in driving scenarios and enabling diverse 3D-aware video editing. We conduct comprehensive experiments to show that Dream4Drive can effectively boost the performance of downstream perception models under various training epochs. Project website: \url{https://wm-research.github.io/Dream4Drive/}.

Large language models (LLMs) achieve strong downstream performance largely due to abundant supervised fine-tuning (SFT) data that imparts problem-solving capabilities. However, as applications expand, high-quality SFT data in knowledge-intensive verticals (e.g., humanities and social sciences, medicine, law, finance) is exceedingly scarce: expert curation is costly, privacy constraints are strict, and label consistency is hard to guarantee. Recent work turns to synthetic data, typically prompting a teacher model over domain documents and filtering with handcrafted rubrics. Yet, rubric design is expert-dependent and rarely transfers across domains; moreover, prevalent heuristic optimization follows a brittle loop (write rubric $\rightarrow$ synthesize $\rightarrow$ train $\rightarrow$ inspect $\rightarrow$ guess tweaks) that lacks reliable, quantitative feedback about a rubric's true contribution to downstream performance. We argue for assessing synthetic data quality through its causal impact on the target model, using this feedback to guide data generation. Inspired by classic influence functions, we repurpose an optimizer-aware estimator that uses gradient information to quantify each synthetic sample's contribution to the objective of a given target model on specific tasks. Our analysis reveals a gap: although synthetic and real samples may be close in embedding space, their influence on learning can differ substantially. Building on this insight, we propose an optimization-based synthetic data framework that adapts rubrics with target-model feedback. Instead of manually engineering domain rubrics, we supply lightweight guiding text and delegate rubric generation to a rubric-specialized model conditioned on the task; crucially, rubric (and data) selection is supervised by estimated downstream impact rather than proxy formality. Empirically, the framework yields consistent gains across domains (HSS and health), target models (e.g., Qwen and Llama families), and data generators, demonstrating broad generalization and engineering portability without task-specific tuning.

Accurate prediction of protein-ligand binding affinities remains a cornerstone problem in drug discovery. While binding affinity is inherently dictated by the 3D structure and dynamics of protein-ligand complexes, current deep learning approaches are limited by the lack of high-quality experimental structures with annotated binding affinities. To address this limitation, we introduce the Structurally Augmented IC50 Repository (SAIR), the largest publicly available dataset of protein-ligand 3D structures with associated activity data. The dataset comprises $5,244,285$ structures across $1,048,857$ unique protein-ligand systems, curated from the ChEMBL and BindingDB databases, which were then computationally folded using the Boltz-1x model. We provide a comprehensive characterization of the dataset, including distributional statistics of proteins and ligands, and evaluate the structural fidelity of the folded complexes using PoseBusters. Our analysis reveals that approximately $3 \%$ of structures exhibit physical anomalies, predominantly related to internal energy violations. As an initial demonstration, we benchmark several binding affinity prediction methods, including empirical scoring functions (Vina, Vinardo), a 3D convolutional neural network (Onionnet-2), and a graph neural network (AEV-PLIG). While machine learning-based models consistently outperform traditional scoring function methods, neither exhibit a high correlation with ground truth affinities, highlighting the need for models specifically fine-tuned to synthetic structure distributions. This work provides a foundation for developing and evaluating next-generation structure and binding-affinity prediction models and offers insights into the structural and physical underpinnings of protein-ligand interactions. The link to the data will be added upon publication, to preserve anonymity of the submission.

Generating graph-structured data is crucial in applications such as molecular generation, knowledge graphs, and network analysis. However, their discrete, unordered nature makes them difficult for traditional generative models, leading to the rise of discrete diffusion and flow matching models. In this work, we introduce GraphBSI, a novel one-shot graph generative model based on Bayesian Sample Inference (BSI). Instead of evolving samples directly, GraphBSI iteratively refines a belief over graphs in the continuous space of distribution parameters, naturally handling discrete structures. Further, we state BSI as a stochastic differential equation (SDE) and derive a noise-controlled family of SDEs that preserves the marginal distributions via an approximation of the score function. Our theoretical analysis further reveals the connection to Bayesian Flow Networks and Diffusion models. Finally, in our empirical evaluation, we demonstrate state-of-the-art performance on molecular and synthetic graph generation, outperforming existing one-shot graph generative models on the standard benchmarks Moses and GuacaMol.

Guidance of generative models is typically achieved by modifying the probability flow vector field through the addition of a guidance field. In this paper, we instead propose the Source-Guided Flow Matching (SGFM) framework, which modifies the source distribution directly while keeping the pre-trained vector field intact. This reduces the guidance problem to a well-defined problem of sampling from the source distribution. We theoretically show that SGFM recovers the desired target distribution exactly. Furthermore, we provide bounds on the Wasserstein error for the generated distribution when using an approximate sampler of the source distribution and an approximate vector field. The key benefit of our approach is that it allows the user to flexibly choose the sampling method depending on their specific problem. To illustrate this, we systematically compare different sampling methods and discuss conditions for asymptotically exact guidance. Moreover, our framework integrates well with optimal flow matching models since the straight transport map generated by the vector field is preserved. Experimental results on synthetic 2D benchmarks, physics-informed generative tasks, and imaging inverse problems demonstrate the effectiveness and flexibility of the proposed framework.

Obtaining high-quality generations in modern LLMs has largely been framed as a selection problem: identifying a single winning generation from a diverse pool of $N$ samples, the Best-of-$N$ (BoN). Yet, this approach is inherently zero-sum, discarding diverse and potentially useful information from the pool. Instead, we explore a collaborative setup, where all candidates can potentially contribute to the final winning generation. To this end, we propose Fusion-of-$N$ (FusioN): a method that uses a general LLM judge to synthesize the most informative elements of each sample into a single final answer. We compare FusioN to BoN in two settings, (i) test-time scaling, where we sample and aggregate from a single model at test-time (ii) synthetic data generation, where we fuse samples from a pool of diverse teachers to improve a student model. We extensively benchmark both setups across 11 languages, 3 diverse benchmarks and varying model scales. Across the bench, FusionN consistently outperforms BoN showing versatility and robustness both in test-time scaling and in downstream gains from synthetic data generation. We also perform extensive analysis on FusioN, where it shows surprising strengths and robustness under challenging settings. These results show that we should shift how we think about evaluating and utilizing LLM generations from a monolithic measure of quality, to embracing their polylithic nature. This shift allows us to integrate diverse strengths, unlock latent potential, and achieve improvements that were previously inaccessible through selection alone.

Post-Training Multimodal Large Language Models (MLLMs) to build interactive agents holds promise across domains such as computer-use, web navigation, and robotics. A key challenge in scaling such post-training is lack of high-quality downstream agentic task datasets with tasks that are diverse, feasible, and verifiable. Existing approaches for task generation rely heavily on human annotation or prompting MLLM with limited downstream environment information, which is either costly or poorly scalable as it yield tasks with limited coverage. To remedy this, we present AutoPlay, a scalable pipeline for task generation that explicitly explores interactive environments to discover possible interactions and current state information to synthesize environment-grounded tasks. AutoPlay operates in two stages: (i) an exploration phase, where an MLLM explorer agent systematically uncovers novel environment states and functionalities, and (ii) a task generation phase, where a task generator leverages exploration trajectories and a set of task guideline prompts as context to synthesize diverse, executable, and verifiable tasks. We show AutoPlay generates $20$k tasks across $20$ Android applications and $10$k tasks across 13 applications Ubuntu applications to train mobile-use and computer-use agents. AutoPlay generated tasks enable large-scale task demonstration synthesis without human annotation by employing an MLLM task executor and verifier. This data enables training MLLM-based UI agents that improve success rates up to $20.0\%$ on mobile-use and $10.9\%$ on computer-use scenarios. In addition, AutoPlay generated tasks combined with MLLM verifier-based rewards enable scaling reinforcement learning training of UI agents, leading to an additional $5.7\%$ gain. coverage. These results establish AutoPlay as a scalable approach for post-training capable MLLM agents reducing reliance on human annotation.

Synthetic time series generation (TSG) is crucial for applications such as privacy preservation, data augmentation, and anomaly detection. A key challenge in TSG lies in modeling the multi-modal distributions of time series, which requires simultaneously capturing diverse high-level representation distributions and preserving local temporal fidelity. Most existing diffusion models, however, are constrained by their single-space focus: latent-space models capture representation distributions but often compromise local fidelity, while data-space models preserve local details in the data space but struggle to learn high-level representations essential for multi-modal time series. To address these limitations, we propose L2D-Diff, a dual-space diffusion framework for synthetic time series generation. Specifically, L2D-Diff first compresses input sequences into a latent space to efficiently model the distribution of time series representations. The distribution then guides a data-space diffusion model to refine local data details, enabling faithful generation of time series distribution without relying on external conditions. Experiments on both single-modal and multi-modal datasets demonstrate the effectiveness of L2D-Diff in tackling unconditional TSG tasks. Ablation studies further highlight the necessity and impact of its dual-space design, showcasing its capability to achieve representation coherence and local fidelity.

Prompt quality plays a critical role in the performance of large language models (LLMs), motivating a growing body of work on prompt optimization. Most existing methods optimize prompts over a fixed dataset, assuming static input distributions and offering limited support for iterative improvement. We introduce SIPDO (Self-Improving Prompts through Data-Augmented Optimization), a closed-loop framework for prompt learning that integrates synthetic data generation into the optimization process. SIPDO couples a synthetic data generator with a prompt optimizer, where the generator produces new examples that reveal current prompt weaknesses and the optimizer incrementally refines the prompt in response. This feedback-driven loop enables systematic improvement of prompt performance without assuming access to external supervision or new tasks. Experiments across question answering and reasoning benchmarks show that SIPDO outperforms standard prompt tuning methods, highlighting the value of integrating data synthesis into prompt learning workflows.

Scaling generative AI models is bottlenecked by the scarcity of high-quality training data. The ease of synthesizing from a generative model suggests using (unverified) synthetic data to augment a limited corpus of real data for the purpose of fine-tuning in the hope of improving performance. Unfortunately, however, the resulting positive feedback loop leads to model autophagy disorder (MAD, aka model collapse) that results in a rapid degradation in sample quality and/or diversity. In this paper, we introduce Neon (for Negative Extrapolation frOm self-traiNing), a new learning method that turns the degradation from self-training into a powerful signal for self-improvement. Given a base model, Neon first fine-tunes it on its own self-synthesized data but then, counterintuitively, reverses its gradient updates to extrapolate away from the degraded weights. We prove that Neon works because typical inference samplers that favor high-probability regions create a predictable anti-alignment between the synthetic and real data population gradients, which negative extrapolation corrects to better align the model with the true data distribution. Neon is remarkably easy to implement via a simple post-hoc merge that requires no new real data, works effectively with as few as 1k synthetic samples, and typically uses less than 1\% additional training compute. We demonstrate Neon’s universality across a range of architectures (diffusion, flow matching, autoregressive, and inductive moment matching models) and datasets (ImageNet, CIFAR-10, and FFHQ). In particular, on ImageNet 256x256, Neon elevates the xAR-L model to a new state-of-the-art FID of 1.02 with only 0.36\% additional training compute.

A fundamental challenge in graph learning is understanding how models generalize to new, unseen graphs. While synthetic benchmarks offer controlled settings for analysis, existing approaches are confined to single-graph, transductive settings where models train and test on the same graph structure. Addressing this gap, we introduce GraphUniverse, a framework for generating entire families of graphs to enable the first systematic evaluation of inductive generalization at scale. Our core innovation is the generation of graphs with persistent semantic communities, ensuring conceptual consistency while allowing fine-grained control over structural properties like homophily and degree distributions. This enables crucial but underexplored robustness tests, such as performance under controlled distribution shifts. Benchmarking a wide range of architectures—from GNNs to graph transformers and topological architectures—reveals that strong transductive performance is a poor predictor of inductive generalization. Furthermore, we find that robustness to distribution shift is highly sensitive not only to model architecture choice but also to the initial graph regime (e.g., high vs. low homophily). Beyond benchmarking, GraphUniverse’s flexibility and scalability can facilitate the development of robust and truly generalizable architectures. An interactive demo is available at https://graphuniverse.streamlit.app.

Diffusion model distillation has emerged as a powerful technique for creating efficient few-step and single-step generators. Among these, Distribution Matching Distillation (DMD) and its variants stand out for their impressive performance, which is widely attributed to their core mechanism of matching the student's output distribution to that of a pre-trained teacher model. In this work, we challenge this conventional understanding. Through a rigorous decomposition of the DMD training objective, we reveal that the primary driver of few-step generation is not the distribution matching term, but a previously overlooked component we identify as \textit{\textbf{C}FG \textbf{A}ugmentation} (\textbf{CA}). We demonstrate that this term acts as the core "engine" of distillation, while the \textbf{D}istribution \textbf{M}atching (\textbf{DM}) term functions as a "regularizer" that ensures training stability and mitigates artifacts. We further validate this decoupling by demonstrating that while the DM term is a highly effective regularizer, it is not unique; simpler non-parametric constraints or GAN-based objectives can serve the same stabilizing function, albeit with different trade-offs. This decoupling of labor between CA and DM also allows a more principled analysis of the properties of both terms, leading to a more systematic and in-depth understanding. This new understanding enables us to propose principled modifications to the distillation process, such as decoupling the noise schedules for the engine and the regularizer, leading to further performance gains.

Despite the impressive capabilities of large language models across various tasks, their continued scaling is severely hampered not only by data scarcity but also by the performance degradation associated with excessive data repetition during training. To overcome this critical bottleneck, we introduce the Massive Genre-Audience (MGA) reformulation method, a framework designed to augment corpora in a way that supports more effective model performance scaling. Instead of relying on complex, predefined seed systems, MGA systematically reformulates existing corpora into diverse, contextually-rich variations by adaptively generating genre-audience pairs. We present this framework and the resulting 770 billion token MGACorpus, created as a practical instantiation of our methodology. We experimentally validate MGA's core benefits by demonstrating superior scaling properties, in terms of both model size and data budget, against data repetition and upsampling (up to 13B parameters). Furthermore, our comprehensive analysis investigates the role of synthesis principles in generation quality and reveals nuances in evaluating model capabilities using standard loss metrics. Our work shows that a systematic framework like MGA provides a reliable pathway to substantially augment training datasets, effectively alleviating repetition bottlenecks and enabling more efficient scaling of large language models.

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effectively navigate exponentially large combinatorial space of synthesizable molecules and suffer from poor coverage. To address this problem, we introduce ReaSyn, an iterative generative pathway refinement framework that obtains synthesizable analogs to input molecules by projecting them onto synthesizable space. Specifically, we propose a simple synthetic pathway representation that allows for generating pathways in both bottom-up and top-down traversal of synthetic trees. We design ReaSyn so that both bottom-up and top-down pathways can be sampled with a single unified autoregressive model. ReaSyn can thus iteratively refine subtrees of generated synthetic trees in a bidirectional manner. Further, we introduce a discrete flow model that refines the generated pathway at the entire pathway level with edit operations: insertion, deletion, and substitution. The iterative refinement cycle of (1) bottom-up decoding, (2) top-down decoding, and (3) holistic editing constitutes a powerful pathway reasoning strategy, allowing the model to explore the vast space of synthesizable molecules. Experimentally, 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.

The Synthetic Minority Over-sampling Technique (SMOTE) is one of the most widely used methods for addressing class imbalance and generating synthetic data. Despite its popularity, little attention has been paid to its privacy implications; yet, it is used in the wild in many privacy-sensitive applications. In this work, we conduct the first systematic study of privacy leakage in SMOTE: We begin by showing that prevailing evaluation practices, i.e., naive distinguishing and distance-to-closest-record metrics, completely fail to detect any leakage and that membership inference attacks (MIAs) can be instantiated with high accuracy. Then, by exploiting SMOTE's geometric properties, we build two novel attacks with very limited assumptions: DistinSMOTE, which perfectly distinguishes real from synthetic records in augmented datasets, and ReconSMOTE, which reconstructs real minority records from synthetic datasets with perfect precision and recall approaching one under realistic imbalance ratios. We also provide theoretical guarantees for both attacks. Experiments on eight standard imbalanced datasets confirm the practicality and effectiveness of these attacks. Overall, our work reveals that SMOTE is inherently non-private and disproportionately exposes minority records, highlighting the need to reconsider its use in privacy-sensitive applications and as a baseline for assessing the privacy of modern generative models.

Despite the progress in the development of generative models, their usefulness in creating synthetic data that improve prediction performance of classifiers has been put into question. Besides heuristic principles such as ''synthetic data should be close to the real data distribution'', it is actually not clear which specific properties affect the generalization error. Our paper addresses this question through the lens of high-dimensional regression. Theoretically, we show that, for linear models, the *covariance shift* between the target distribution and the distribution of the synthetic data affects the generalization error but, surprisingly, the mean shift does not. Furthermore, in some regimes, we prove that matching the covariance of the target distribution is optimal. Remarkably, the theoretical insights for linear models carry over to deep neural networks and generative models. We empirically demonstrate that the *covariance matching* procedure (matching the covariance of the synthetic data with that of the data coming from the target distribution) performs well against several recent approaches for synthetic data selection, across various training paradigms, datasets and generative models used for augmentation.

Evaluating tabular generators remains a challenging problem, as the unique causal structural prior of heterogeneous tabular data does not lend itself to intuitive human inspection. Recent work has introduced structural fidelity as a tabular-specific evaluation dimension to assess whether synthetic data complies with the causal structures of real data. However, existing benchmarks often neglect the interplay between structural fidelity and conventional evaluation dimensions, thus failing to provide a holistic understanding of model performance. Moreover, they are typically limited to toy datasets, as quantifying existing structural fidelity metrics requires access to ground-truth causal structures, which are rarely available for real-world datasets. In this paper, we propose a novel evaluation framework that jointly considers structural fidelity and conventional evaluation dimensions. We introduce a new evaluation metric, global utility, which enables the assessment of structural fidelity even in the absence of ground-truth causal structures. In addition, we present TabStruct, a comprehensive evaluation benchmark offering large-scale quantitative analysis on 13 tabular generators from nine distinct categories, across 29 datasets. Our results demonstrate that global utility provides a task-independent, domain-agnostic lens for tabular generator performance. We release the TabStruct benchmark suite, including all datasets, evaluation pipelines, and raw results.

Synthetically augmenting training datasets with diffusion models has been an effective strategy for improving generalization of image classifiers. However, existing techniques struggle to ensure the diversity of generation and increase the size of the data by up to 10-30x to improve the in-distribution performance. In this work, we show that synthetically augmenting part of the data that is not learned early in training with faithful images—containing same features but different noise—outperforms augmenting the entire dataset. By analyzing a two-layer CNN, we prove that this strategy improves generalization by promoting homogeneity in feature learning speed without amplifying noise. Our extensive experiments show that by augmenting only 30%-40% of the data, our method boosts generalization by up to 2.8% in a variety of scenarios, including training ResNet, ViT, ConvNeXt, and Swin Transformer on CIFAR-10/100, and TinyImageNet, with various optimizers including SGD and SAM. Notably, our method applied with SGD outperforms the SOTA optimizer, SAM, on CIFAR-100 and TinyImageNet.

Hypergraph network data, which capture multi-way interactions among entities, have become increasingly prevalent in the big data era, spanning fields such as social science, medical research, and biology. Generating synthetic hyperlinks with attributes from an observed hypergraph has broad applications in data augmentation, simulation, and advancing the understanding of real-world complex systems. This task, however, poses unique challenges due to special properties of hypergraphs, including discreteness, hyperlink sparsity, and the mixed data types of hyperlinks and their attributes, rendering many existing generative models unsuitable. In this paper, we introduce ReLaSH (REconstructing joint LAtent Spaces for Hypergraphs with attributes), a general generative framework for producing realistic synthetic hypergraph data with hyperlink attributes via training a likelihood-based joint embedding model and reconstructing the joint latent space. Given a hypergraph dataset, ReLaSH first embeds the hyperlinks and their attributes into a joint latent space by training a likelihood-based model, and then reconstructs this joint latent space using a distribution-free generator. The generation task is completed by first sampling embeddings from the distribution-free generator and then decoding them into hyperlinks and attributes through the trained likelihood-based model. Compared with existing generative models, ReLaSH explicitly accounts for the unique structure of hypergraphs and jointly models hyperlinks and their attributes. Moreover, the likelihood-based embedding model provides efficiency and interpretability relative to deep black-box architectures, while the distribution-free generator in the joint latent space ensures flexibility. We theoretically demonstrate consistency and generalizability of ReLaSH. Empirical results on a range of real-world datasets from diverse domains demonstrate the strong performance of ReLaSH, underscoring its broad utility and effectiveness in practical applications.