Conditional Generative Modeling

Existing generative models, such as diffusion and auto-regressive networks, are inherently static, relying on a fixed set of pretrained parameters to handle all inputs. In contrast, humans flexibly adapt their internal generative representations to each perceptual or imaginative context. Inspired by this capability, we introduce Composer, a new paradigm for adaptive generative modeling based on test-time instance-specific parameter composition. Composer generates input-conditioned parameter adaptations at inference time, which are injected into the pretrained model's weights, enabling per-input specialization without fine-tuning or retraining. Adaptation occurs once prior to multi-step generation, yielding higher-quality, context-aware outputs with minimal computational and memory overhead. Experiments show that Composer substantially improves performance across diverse generative models and use cases, including lightweight/quantized models and test-time scaling. By leveraging input-aware parameter composition, Composer establishes a new paradigm for designing generative models that dynamically adapt to each input, moving beyond static parameterization.

Molecular discovery is increasingly framed as an inverse design problem: identifying molecular structures that satisfy desired property profiles under feasibility constraints. While recent generative models provide continuous latent representations of chemical space, targeted optimization within these representations often leads to degraded validity, loss of structural fidelity, or unstable behavior. We introduce MoltenFlow, a modular framework that combines property-organized latent representations with flow-matching generative priors and gradient-based guidance. This formulation supports both conditioned generation and local optimization within a single latent-space framework. We show that guided latent flows enable efficient multi-objective molecular optimization under fixed oracle budgets with controllable trade-offs, while a learned flow prior improves unconditional generation quality.

Molecular generative models must jointly ensure validity, diversity, and property control, yet existing approaches typically trade off among these objectives. We present MOLPAQ, a modular quantum-classical generator that assembles molecules from quantum-generated latent patches. A \b{eta}-VAE pretrained on QM9 learns a chemically aligned latent manifold; a reduced conditioner maps molecular descriptors into this space; and a parameter-efficient quantum patch generator produces entangled node embeddings that a valence-aware aggregator reconstructs into valid molecular graphs. Adversarial fine-tuning with a latent critic and chemistry-shaped reward yields 100% RDKit validity, 99.75% novelty, and 0.905 diversity. Beyond aggregate metrics, the pretrained quantum generator, steered by the conditioner, improves mean QED by approx. 2.3% and increases aromatic motif incidence by approx. 10-12% relative to a parameter-matched classical generator, highlighting its role as a compact topology-shaping operator.

Generative modeling has become a central paradigm in protein research, extending machine learning beyond structure prediction toward sequence design, backbone generation, inverse folding, and biomolecular interaction modeling. However, the literature remains fragmented across representations, model classes, and task formulations, making it difficult to compare methods or identify appropriate evaluation standards. This survey provides a systematic synthesis of generative AI in protein research, organized around (i) foundational representations spanning sequence, geometric, and multimodal encodings; (ii) generative architectures including $\mathrm{SE}(3)$-equivariant diffusion, flow matching, and hybrid predictor-generator systems; and (iii) task settings from structure prediction and de novo design to protein-ligand and protein-protein interactions. Beyond cataloging methods, we compare assumptions, conditioning mechanisms, and controllability, and we synthesize evaluation best practices that emphasize leakage-aware splits, physical validity checks, and function-oriented benchmarks. We conclude with critical open challenges: modeling conformational dynamics and intrinsically disordered regions, scaling to large assemblies while maintaining efficiency, and developing robust safety frameworks for dual-use biosecurity risks. By unifying architectural advances with practical evaluation standards and responsible development considerations, this survey aims to accelerate the transition from predictive modeling to reliable, function-driven protein engineering.

In High Energy Physics, detailed calorimeter simulations and reconstructions are essential for accurate energy measurements and particle identification, but their high granularity makes them computationally expensive. Developing data-driven techniques capable of recovering fine-grained information from coarser readouts, a task known as calorimeter superresolution, offers a promising way to reduce both computational and hardware costs while preserving detector performance. This thesis investigates whether a generative model originally designed for fast simulation can be effectively applied to calorimeter superresolution. Specifically, the model proposed in arXiv:2308.11700 is re-implemented independently and trained on the CaloChallenge 2022 dataset based on the Geant4 Par04 calorimeter geometry. Finally, the model's performance is assessed through a rigorous statistical evaluation framework, following the methodology introduced in arXiv:2409.16336, to quantitatively test its ability to reproduce the reference distributions.

The integration of Non-player characters (NPCs) within digital environments has been increasingly recognized for its potential to augment user immersion and cognitive engagement. The sophisticated orchestration of their daily activities, reflecting the nuances of human daily routines, contributes significantly to the realism of digital environments. Nevertheless, conventional approaches often produce monotonous repetition, falling short of capturing the intricacies of real human activity plans. In response to this, we introduce ORACLE, a novel generative model for the synthesis of realistic indoor daily activity plans, ensuring NPCs' authentic presence in digital habitats. Exploiting the CASAS smart home dataset's 24-hour indoor activity sequences, ORACLE addresses challenges in the dataset, including its imbalanced sequential data, the scarcity of training samples, and the absence of pre-trained models encapsulating human daily activity patterns. ORACLE's training leverages the sequential data processing prowess of Transformers, the generative controllability of Conditional Variational Autoencoders (CVAE), and the discriminative refinement of contrastive learning. Our experimental results validate the superiority of generating NPC activity plans and the efficacy of our design strategies over existing methods.

We present SM-Net, a machine-learning model that learns a continuous spectral manifold from multiple high-resolution stellar libraries. SM-Net generates stellar spectra directly from the fundamental stellar parameters effective temperature (Teff), surface gravity (log g), and metallicity (log Z). It is trained on a combined grid derived from the PHOENIX-Husser, C3K-Conroy, OB-PoWR, and TMAP-Werner libraries. By combining their parameter spaces, we construct a composite dataset that spans a broader and more continuous region of stellar parameter space than any individual library. The unified grid covers Teff = 2,000-190,000 K, log g = -1 to 9, and log Z = -4 to 1, with spectra spanning 3,000-100,000 Angstrom. Within this domain, SM-Net provides smooth interpolation across heterogeneous library boundaries. Outside the sampled region, it can produce numerically smooth exploratory predictions, although these extrapolations are not directly validated against reference models. Zero or masked flux values are treated as unknowns rather than physical zeros, allowing the network to infer missing regions using correlations learned from neighbouring grid points. Across 3,538 training and 11,530 test spectra, SM-Net achieves mean squared errors of 1.47 x 10^-5 on the training set and 2.34 x 10^-5 on the test set in the transformed log1p-scaled flux representation. Inference throughput exceeds 14,000 spectra per second on a single GPU. We also release the model together with an interactive web dashboard for real-time spectral generation and visualisation. SM-Net provides a fast, robust, and flexible data-driven complement to traditional stellar population synthesis libraries.

Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments requires expert guidance, good interatomic potentials, or both. Here, we introduce GLASS, a generative framework that inverts multi-modal spectroscopic measurements into realistic atomistic structures without knowledge of the potential energy surface. A score-based model learns a structural prior from low-fidelity data and samples out-of-distribution structures conditioned on differentiable spectral targets. Reconstructions using pair distribution functions (PDFs), X-ray absorption spectroscopy, and diffraction measurements quantify the complementarity between spectral modalities and demonstrate that PDFs is the most informative probe for our framework. We use GLASS to rationalize three contested experimental problems: paracrystallinity in amorphous silicon, a liquid-liquid phase transition in sulfur, and ball-milled amorphous ice. In each case, generated structures reproduce experimental measurements and reveal mechanisms inaccessible to diffraction analysis alone.

Small protein-family alignments often contain a subset of interest but not enough labeled data to train a conditional generator. We condition a training-free stochastic-attention sampler by adding one multiplicity ratio to its logits. Increasing this ratio shifts generation from the full family toward the designated subset. For unit-norm memories, the resulting Boltzmann distribution is exactly a Gaussian mixture whose component weights are set by the multiplicities. This result separates exact conditioning in latent space from losses caused by sampling, PCA reconstruction, and sequence decoding. Across five Pfam families, attention followed the analytic target, but recovery of single-residue markers depended on how well PCA separated the designated and background sequences. A matched weighted profile HMM reproduced these markers more directly, while stochastic attention gave lower ESM2 pseudo-perplexity in the Kunitz comparison. Using a curated set of 23 omega-conotoxin sequences as the target subset produced diverse sequences that preserved the cysteine scaffold and Tyr13 and shifted other residues toward the designated set. These sequences are candidates for experimental testing; they do not establish binding.

Although recent generative models can produce time series with close marginal distributions, they often face a fundamental tension between preserving global temporal structure and modeling stochastic local variations, particularly for highly volatile signals with weak or irregular periodicity. Direct distribution matching in such settings can amplify noise or suppress meaningful temporal patterns. In this work, we propose a structure-residual perspective on time-series generation, viewing temporal data as the combination of a structural backbone and stochastic residual dynamics, thereby motivating the separation of global organization from sample-level variability. Based on this insight, we represent time-series structure using a quantile-based transition graph that compactly captures global distributional and temporal dependencies. Building on this representation, we propose Graph2TS, a quantile-graph conditioned variational autoencoder that performs cross-modal generation from structural graphs to time series. By conditioning generation on structure rather than labels or metadata, the model preserves global temporal organization while enabling controlled stochastic variation. Experiments on diverse datasets, including sunspot, electricity load, ECG, and EEG signals, demonstrate improved distributional fidelity, temporal alignment, and representativeness compared to diffusion- and GAN-based baselines, highlighting structure-controlled and cross-modal generation as a promising direction for time-series modeling.

Spatial transcriptomics (ST) enables spot-level in situ expression profiling, but its high cost and limited throughput motivate predicting expression directly from HE-stained histology. Recent advances explore using score- or flow-based generative models to estimate the conditional distribution of gene expression from histology, offering a flexible alternative to deterministic regression approaches. However, most existing generative approaches omit explicit modeling of gene-gene dependencies, undermining biological coherence. Single-cell foundation models (sc-FMs), pre-trained across diverse cell populations, capture these critical gene relationships that histology alone cannot reveal. Yet, applying expression-only sc-FMs to histology-conditioned expression modeling is nontrivial due to the absence of a visual pathway, a mismatch between their pre-training and conditional ST objectives, and the scarcity of mixed-cell ST supervision. To address these challenges, we propose HINGE (HIstology-coNditioned GEneration), which retrofits a pre-trained sc-FM into a conditional expression generator while mostly preserving its learned gene relationships. We achieve this by introducing SoftAdaLN, a lightweight, identity-initialized modulation that injects layer-wise visual context into the backbone, coupled with an expression-space masked diffusion objective and a warm-start curriculum to ensure objective alignment and training stability. Evaluated on three ST datasets, ours outperforms state-of-the-art baselines on mean Pearson correlation and yields more accurate spatial marker expression patterns and higher pairwise co-expression consistency, establishing a practical route to adapt pre-trained sc-FMs for histology-conditioned spatial expression generation.

Seismic inversion is a core problem in geophysical exploration, where traditional methods suffer from high computational costs and are susceptible to initial model dependence. In recent years, deep generative model-based seismic inversion methods have achieved remarkable progress, but existing generative models struggle to balance sampling efficiency and inversion accuracy. This paper proposes an end-to-end fast seismic inversion method based on Conditional Rectified Flow[1], which designs a dedicated seismic encoder to extract multi-scale seismic features and adopts a layer-by-layer injection control strategy to achieve fine-grained conditional control. Experimental results demonstrate that the proposed method achieves excellent inversion accuracy on the OpenFWI[2] benchmark dataset. Compared with Diffusion[3,4] methods, it achieves sampling acceleration; compared with InversionNet[5,6,7] methods, it achieves higher accuracy in generation. Our zero-shot generalization experiments on Marmousi[8,9] real data further verify the practical value of the method. Experimental results show that the proposed method achieves excellent inversion accuracy on the OpenFWI benchmark dataset; compared with Diffusion methods, it achieves sampling acceleration while maintaining higher accuracy than InversionNet methods; experiments based on the Marmousi standard model further verify that this method can generate high-quality initial velocity models in a zero-shot manner, effectively alleviating the initial model dependency problem in traditional Full Waveform Inversion (FWI), and possesses industrial practical value.

Pathological gait analysis is constrained by limited and variable clinical datasets, which restrict the modeling of diverse gait impairments. To address this challenge, we propose a Pathological Gait-conditioned Generative Adversarial Network (PGcGAN) that synthesises pathology-specific gait sequences directly from observed 3D pose keypoint trajectories data. The framework incorporates one-hot encoded pathology labels within both the generator and discriminator, enabling controlled synthesis across six gait categories. The generator adopts a conditional autoencoder architecture trained with adversarial and reconstruction objectives to preserve structural and temporal gait characteristics. Experiments on the Pathological Gait Dataset demonstrate strong alignment between real and synthetic sequences through PCA and t-SNE analyses, visual kinematic inspection, and downstream classification tasks. Augmenting real data with synthetic sequences improved pathological gait recognition across GRU, LSTM, and CNN models, indicating that pathology-conditioned gait synthesis can effectively support data augmentation in pathological gait analysis.

The upcoming decade of observational cosmology will be shaped by large sky surveys, such as the ground-based LSST at the Vera C. Rubin Observatory and the space-based Euclid mission. While they promise an unprecedented view of the Universe across depth, resolution, and wavelength, their differences in observational modality, sky coverage, point-spread function, and scanning cadence make joint analysis beneficial, but also challenging. To facilitate joint analysis, we introduce A(stronomical)S(urvey)-Bridge, a bidirectional generative model that translates between ground- and space-based observations. AS-Bridge learns a diffusion model that employs a stochastic Brownian Bridge process between the LSST and Euclid observations. The two surveys have overlapping sky regions, where we can explicitly model the conditional probabilistic distribution between them. We show that this formulation enables new scientific capabilities beyond single-survey analysis, including faithful probabilistic predictions of missing survey observations and inter-survey detection of rare events. These results establish the feasibility of inter-survey generative modeling. AS-Bridge is therefore well-positioned to serve as a complementary component of future LSST-Euclid joint data pipelines, enhancing the scientific return once data from both surveys become available. Data and code are available at https://github.com/ZHANG7DC/AS-Bridge.

Reliable uncertainty quantification is paramount for forecasting multivariate time series and spatiotemporal data. While Transformer architectures excel at sequence modeling, current probabilistic approaches typically rely on restrictive parametric likelihoods or quantile-based objectives, thereby limiting their ability to capture complex joint distributions in correlated time series. To overcome these limitations, we propose Enformer and its spatiotemporal extension, GEnformer. These models synthesize the expressive power of Transformers with engression, a stochastic learning paradigm for modeling conditional distributions. By injecting stochastic noise and optimizing a strictly proper scoring objective, our frameworks directly learn conditional predictive distributions without imposing parametric assumptions. This design ensures the generation of coherent multivariate trajectories while maintaining the Transformer's efficacy in modeling long-range dependencies and cross-series interactions. The probabilistic capability of Enformer is achieved with an asymptotic overhead of only a constant factor over a deterministic Transformer with an identical configuration. We extensively evaluate our frameworks on prominent multivariate benchmarks for temporal dynamics and real-world epidemic datasets for spatiotemporal dynamics. Empirical results demonstrate that both frameworks yield calibrated probabilistic forecasts and consistently outperform state-of-the-art baselines.

Silicon photonic devices often exhibit fabrication-induced variations such as over-etching, underetching, and corner rounding, which can significantly alter device performance. These variations are non-uniform and are influenced by feature size and shape. Accurate digital twins are therefore needed to predict the range of possible fabricated outcomes for a given design. In this paper, we introduce Gen-Fab, a conditional generative adversarial network (cGAN) based on Pix2Pix to predict and model uncertainty in photonic fabrication outcomes. The proposed method takes a design layout (in GDS format) as input and produces diverse high-resolution predictions similar to scanning electron microscope (SEM) images of fabricated devices, capturing the range of process variations at the nanometer scale. To enable one-to-many mapping, we inject a latent noise vector at the model bottleneck. We compare Gen-Fab against three baselines: (1) a deterministic U-Net predictor, (2) an inference-time Monte Carlo Dropout U-Net, and (3) an ensemble of varied U-Nets. Evaluations on an out-of-distribution dataset of fabricated photonic test structures demonstrate that Gen-Fab outperforms all baselines in both accuracy and uncertainty modeling. An additional distribution shift analysis further confirms its strong generalization to unseen fabrication geometries. Gen-Fab achieves the highest intersection-over-union (IoU) score of 89.8%, outperforming the deterministic U-Net (85.3%), the MC-Dropout U-Net (83.4%), and varying U-Nets (85.8%). It also better aligns with the distribution of real fabrication outcomes, achieving lower Kullback-Leibler divergence and Wasserstein distance.

Polygenic risk scores and other genomic analyses require large individual-level genotype datasets, yet strict data access restrictions impede sharing. Synthetic genotype generation offers a privacy-preserving alternative, but most existing methods operate unconditionally, producing samples without phenotype alignment, or rely on unsupervised compression, creating a gap between statistical fidelity and downstream task utility. We present SNPgen, a two-stage conditional latent diffusion framework for generating phenotype-supervised synthetic genotypes. SNPgen combines GWAS-guided variant selection (1,024-2,048 trait-associated SNPs) with a variational autoencoder for genotype compression and a latent diffusion model conditioned on binary disease labels via classifier-free guidance. Evaluated on 458,724 UK Biobank individuals across four complex diseases (coronary artery disease, breast cancer, type 1 and type 2 diabetes), models trained on synthetic data matched real-data predictive performance in a train-on-synthetic, test-on-real protocol, approaching genome-wide PRS methods that use $2$-$6\times$ more variants. Privacy analysis confirmed zero identical matches, near-random membership inference (AUC $\approx 0.50$), preserved linkage disequilibrium structure, and high allele frequency correlation ($r \geq 0.95$) with source data. A controlled simulation with known causal effects verified faithful recovery of the imposed genetic association structure.

Deep generative models can help with data scarcity and privacy by producing synthetic training data, but they struggle in low-data, imbalanced tabular settings to fully learn the complex data distribution. We argue that striving for the full joint distribution could be overkill; for greater data efficiency, models should prioritize learning the conditional distribution $P(y\mid \bm{X})$, as suggested by recent theoretical analysis. Therefore, we overcome this limitation with ReTabSyn, a Reinforced Tabular Synthesis pipeline that provides direct feedback on feature correlation preservation during synthesizer training. This objective encourages the generator to prioritize the most useful predictive signals when training data is limited, thereby strengthening downstream model utility. We empirically fine-tune a language model-based generator using this approach, and across benchmarks with small sample sizes, class imbalance, and distribution shift, ReTabSyn consistently outperforms state-of-the-art baselines. Moreover, our approach can be readily extended to control various aspects of synthetic tabular data, such as applying expert-specified constraints on generated observations.

We propose Generative Adversarial Regression (GAR), a framework for learning conditional risk scenarios through generators aligned with downstream risk objectives. GAR builds on a regression characterization of conditional risk for elicitable functionals, including quantiles, expectiles, and jointly elicitable pairs. We extend this principle from point prediction to generative modeling by training generators whose policy-induced risk matches that of real data under the same context. To ensure robustness across all policies, GAR adopts a minimax formulation in which an adversarial policy identifies worst-case discrepancies in risk evaluation while the generator adapts to eliminate them. This structure preserves alignment with the risk functional across a broad class of policies rather than a fixed, pre-specified set. We illustrate GAR through a tail-risk instantiation based on jointly elicitable $(\mathrm{VaR}, \mathrm{ES})$ objectives. Experiments on S&P 500 data show that GAR produces scenarios that better preserve downstream risk than unconditional, econometric, and direct predictive baselines while remaining stable under adversarially selected policies.

Brain tumors result in 20 years of lost life on average. Standard therapies induce complex structural changes in the brain that are monitored through MRI. Recent developments in artificial intelligence (AI) enable conditional multimodal image generation from clinical data. In this study, we investigate AI-driven generation of follow-up MRI in patients with intracranial tumors through conditional image generation. This approach enables realistic modeling of post-radiotherapy changes, allowing for treatment optimization. The public SAILOR dataset of 25 patients was used to create a 2D rectified flow model conditioned on axial slices of pre-treatment MRI and RT dose maps. Cross-attention conditioning was used to incorporate temporal and chemotherapy data. The resulting images were validated with structural similarity index measure (SSIM), peak signal-to-noise ratio (PSNR), Dice scores and Jacobian determinants. The resulting model generates realistic follow-up MRI for any time point, while integrating treatment information. Comparing real versus predicted images, SSIM is 0.88, and PSNR is 22.82. Tissue segmentations from real versus predicted MRI result in a mean Dice-Sørensen coefficient (DSC) of 0.91. The rectified flow (RF) model enables up to 250x faster inference than Denoising Diffusion Probabilistic Models (DDPM). The proposed model generates realistic follow-up MRI in real-time, preserving both semantic and visual fidelity as confirmed by image quality metrics and tissue segmentations. Conditional generation allows counterfactual simulations by varying treatment parameters, producing predicted morphological changes. This capability has potential to support adaptive treatment dose planning and personalized outcome prediction for patients with intracranial tumors. Code will be available upon peer-reviewed publication at: https://github.com/SelenaIHuisman/RF-GlioPREDICT

Existing concept customization methods have achieved remarkable outcomes in high-fidelity and multi-concept customization. However, they often neglect the influence on the original model's behavior and capabilities when learning new personalized concepts. To address this issue, we propose PureCC. PureCC introduces a novel decoupled learning objective for concept customization, which combines the implicit guidance of the target concept with the original conditional prediction. This separated form enables PureCC to substantially focus on the original model during training. Moreover, based on this objective, PureCC designs a dual-branch training pipeline that includes a frozen extractor providing purified target concept representations as implicit guidance and a trainable flow model producing the original conditional prediction, jointly achieving pure learning for personalized concepts. Furthermore, PureCC introduces a novel adaptive guidance scale $λ^\star$ to dynamically adjust the guidance strength of the target concept, balancing customization fidelity and model preservation. Extensive experiments show that PureCC achieves state-of-the-art performance in preserving the original behavior and capabilities while enabling high-fidelity concept customization. The code is available at https://github.com/lzc-sg/PureCC.

Flow maps enable high-quality image generation in a single forward pass. However, unlike iterative diffusion models, their lack of an explicit sampling trajectory impedes incorporating external constraints for conditional generation and solving inverse problems. We put forth Variational Flow Maps, a framework for conditional sampling that shifts the perspective of conditioning from "guiding a sampling path", to that of "learning the proper initial noise". Specifically, given an observation, we seek to learn a noise adapter model that outputs a noise distribution, so that after mapping to the data space via flow map, the samples respect the observation and data prior. To this end, we develop a principled variational objective that jointly trains the noise adapter and the flow map, improving noise-data alignment, such that sampling from complex data posterior is achieved with a simple adapter. Experiments on various inverse problems show that VFMs produce well-calibrated conditional samples in a single (or few) steps. For ImageNet, VFM attains competitive fidelity while accelerating the sampling by orders of magnitude compared to alternative iterative diffusion/flow models. Code is available at https://github.com/abbasmammadov/VFM

Conditional Optimal Transport (COT) problem aims to find a transport map between conditional source and target distributions while minimizing the transport cost. Recently, these transport maps have been utilized in conditional generative modeling tasks to establish efficient mappings between the distributions. However, classical COT inherits a fundamental limitation of optimal transport, i.e., sensitivity to outliers, which arises from the hard distribution matching constraints. This limitation becomes more pronounced in a conditional setting, where each conditional distribution is estimated from a limited subset of data. To address this, we introduce the Conditional Unbalanced Optimal Transport (CUOT) framework, which relaxes conditional distribution-matching constraints through Csiszár divergence penalties while strictly preserving the conditioning marginals. We establish a rigorous formulation of the CUOT problem and derive its dual and semi-dual formulations. Based on the semi-dual form, we propose Conditional Unbalanced Optimal Transport Maps (CUOTM), an outlier-robust conditional generative model built upon a triangular $c$-transform parameterization. We theoretically justify the validity of this parameterization by proving that the optimal triangular map satisfies the $c$-transform relationships. Our experiments on 2D synthetic and image-scale datasets demonstrate that CUOTM achieves superior outlier robustness and competitive distribution-matching performance compared to existing COT-based baselines, while maintaining high sampling efficiency.

Attention heads retrieve: given a query, they return a weighted average of stored values. We showed that this computation is one step of gradient descent on the modern Hopfield energy, and that Langevin sampling from the corresponding Boltzmann distribution yielded stochastic attention, a training-free sampler controlled by a single temperature parameter. Lowering the temperature gave exact retrieval; raising it gave open-ended generation. Because the energy gradient equals the attention map, no score network, training loop, or learned model was required, making the approach particularly suited to the low-data regime where learned generative models are starved of training signal. We derived an entropy inflection condition that identified the retrieval-to-generation transition temperature for any memory geometry and validated the sampler on five domains spanning two orders of magnitude in dimension. A single Boolean mask on the attention softmax, identical to the causal mask used in transformers but applied along the memory axis rather than the sequence axis, turned the sampler into a zero-shot class-conditional generator on Olivetti faces with no retraining and no learned classifier. On MNIST digit images, stochastic attention produced samples that were markedly more novel and more diverse than the best learned baseline while matching a Metropolis-corrected gold standard. On protein sequences from a small Pfam family, the generation regime preserved amino acid composition far more faithfully than a variational autoencoder at matched novelty, indicating that the training-free score function retained family-level fidelity that learned models lost. A denoising diffusion baseline failed across all memory sizes tested, producing samples indistinguishable from isotropic noise. The approach required no architectural changes to the underlying attention mechanism.

Generative zero-shot learning (ZSL) synthesizes visual features for unseen classes by learning a semantic-conditioned generator from seen classes. Since semantic conditions determine the knowledge transfer from seen to unseen classes, their effectiveness is critical for generating plausible features. However, existing class-level semantic prototypes lack semantic diversity to capture intra-class variations, while exhibiting inconsistent inter-class structures with the visual space due to the semantic-visual gap. To address these issues, we propose Adaptive Attribute Distribution and Visual Structure Alignment (AAVS), a unified semantic condition learning framework for generative ZSL. Specifically, the Adaptive Attribute Distribution (AAD) learns dimension-adaptive attribute distributions with discriminability-guided variation calibration to capture transferable semantic diversity, while Visual Structure Alignment (VSA) aligns the diverse attributes with refined visual prototypes to learn visual inter-class structures. By jointly modeling semantic diversity and visual structural consistency, AAVS provides more effective generation conditions for unseen classes to generate visual features. Extensive quantitative and qualitative evaluations on three benchmarks demonstrate that AAVS outperforms existing generative ZSL methods and validate the effectiveness of the learned generation conditions.

Predicting tumor evolution during radiotherapy is a clinically critical challenge, particularly when longitudinal changes are driven by both anatomy and treatment. In this work, we introduce a Virtual Treatment (VT) framework that formulates non-small cell lung cancer (NSCLC) progression as a dose-aware multimodal conditional image-to-image translation problem. Given a CT scan, baseline clinical variables, and a specified radiation dose increment, VT aims to synthesize plausible follow-up CT images reflecting treatment-induced anatomical changes. We evaluate the proposed framework on a longitudinal dataset of 222 stage III NSCLC patients, comprising 895 CT scans acquired during radiotherapy under irregular clinical schedules. The generative process is conditioned on delivered dose increments together with demographic and tumor-related clinical variables. Representative GAN-based and diffusion-based models are benchmarked across 2D and 2.5D configurations. Quantitative and qualitative results indicate that diffusion-based models benefit more consistently from multimodal, dose-aware conditioning and produce more stable and anatomically plausible tumor evolution trajectories than GAN-based baselines, supporting the potential of VT as a tool for in-silico treatment monitoring and adaptive radiotherapy research in NSCLC.

We introduce Latent Space Distribution Matching (LSDM), a novel framework for semi-supervised generative modeling of conditional distributions. LSDM operates in two stages: (i) learning a low-dimensional latent space from both paired and unpaired data, and (ii) performing joint distribution matching in this space via the 1-Wasserstein distance, using only paired data. This two-step approach minimizes an upper bound on the 1-Wasserstein distance between joint distributions, reducing reliance on scarce paired samples while enabling fast one-step generation. Theoretically, we establish non-asymptotic error bounds and demonstrate a key benefit of unpaired data: enhanced geometric fidelity in generated outputs. Furthermore, by extending the scope of its two core steps, LSDM provides a coherent statistical perspective that connects to a broad class of latent-space approaches. Notably, Latent Diffusion Models (LDMs) can be viewed as a variant of LSDM, in which joint distribution matching is achieved indirectly via score matching. Consequently, our results also provide theoretical insights into the consistency of LDMs. Empirical evaluations on real-world image tasks, including class-conditional generation and image super-resolution, demonstrate the effectiveness of LSDM in leveraging unpaired data to enhance generation quality.

Generative models hold great promise for accelerating material discovery but are often limited by their inflexible single-stage generative process in designing valid and diverse materials. To address this, we propose a two-stage generative framework, Lang2Str, that combines the strengths of large language models (LLMs) and flow-based models for flexible and precise material generation. Our method frames the generative process as a conditional generative task, where an LLM provides high-level conditions by generating descriptions of material unit cells' geometric layouts and properties. These descriptions, informed by the LLM's extensive background knowledge, ensure reasonable structure designs. A conditioned flow model then decodes these textual conditions into precise continuous coordinates and unit cell parameters. This staged approach combines the structured reasoning of LLMs and the distribution modeling capabilities of flow models. Experimental results show that our method achieves competitive performance on ab initio material generation and crystal structure prediction tasks, with generated structures exhibiting closer alignment to ground truth in both geometry and energy levels, surpassing state-of-the-art models. The flexibility and modularity of our framework further enable fine-grained control over the generation process, potentially leading to more efficient and customizable material design.

Method validation and study design in causal inference rely on synthetic data with known counterfactuals. Existing simulators trade off distributional realism, the ability to capture mixed-type and multimodal tabular data, against causal controllability, including explicit control over overlap, unmeasured confounding, and treatment effect heterogeneity. We introduce CausalMix, a variational generative framework that closes this gap by coupling a mixture of Gaussian latent priors with data-type-specific decoders for continuous, binary, and categorical variables. The model incorporates explicit causal controls: an overlap regularizer shaping propensity-score distributions, alongside direct parameterizations of confounding strength and effect heterogeneity. This unified objective preserves fidelity to the observed data while enabling factorial manipulation of causal mechanisms, allowing overlap, confounding strength, and treatment effect heterogeneity to be varied independently at design time. Across benchmarks, CausalMix achieves state-of-the-art distributional metrics on mixed-type tables while providing stable, fine-grained causal control. We demonstrate practical utility in a comparative safety study of metastatic castration-resistant prostate cancer treatments, using CausalMix to compare estimators under calibrated data-generating processes, tune hyperparameters, and conduct simulation-based power analyses under targeted treatment effect heterogeneity scenarios.

Human mobility trajectories are widely studied in public health and social science, where different demographic groups exhibit significantly different mobility patterns. However, existing trajectory generation models rarely capture this heterogeneity because most trajectory datasets lack demographic labels. To address this gap in data, we propose ATLAS, a weakly supervised approach for demographic-conditioned trajectory generation using only (i) individual trajectories without demographic labels, (ii) region-level aggregated mobility features, and (iii) region-level demographic compositions from census data. ATLAS trains a trajectory generator and fine-tunes it so that simulated mobility matches observed regional aggregates while conditioning on demographics. Experiments on real trajectory data with demographic labels show that ATLAS substantially improves demographic realism over baselines (JSD $\downarrow$ 12%--69%) and closes much of the gap to strongly supervised training. We further develop theoretical analyses for when and why ATLAS works, identifying key factors including demographic diversity across regions and the informativeness of the aggregate feature, paired with experiments demonstrating the practical implications of our theory. We release our code at https://github.com/schang-lab/ATLAS.