Conditional Generative Modeling

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29 papers in the last four weeks, up 142% on the four weeks before. 0.3% of all new papers.

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Latest papers 258

May 13, 2026cs.CV

SynVA: A Modular Toolkit for Vessel Generation and Aneurysm Editing

Intracranial aneurysms (IAs), characterized by unpredictable growth and risk of rupture, are a major cause of stroke and can lead to life-threatening hemorrhages with high mortality and long-term disability. With aging populations, the incidence and overall burden of cerebrovascular diseases are expected to increase, highlighting the need for scalable approaches to analyze complex medical data and improve population-level understanding of these conditions. While digital twins and deep learning offer promising avenues for improving diagnosis, prognosis, and treatment, their effectiveness is limited by the scarcity of large-scale, high-quality medical data and corresponding labels. We present Synthetic VAsculature (SynVA), a modular toolkit for vascular mesh generation and anatomically consistent aneurysm synthesis. SynVA combines novel flow-matching-based methods for generating healthy vessel meshes with learning-based approaches for anatomy-conditioned aneurysm mesh generation - aneurysms are computed from pre-existing vascular geometries rather than being generated in isolation. In addition, we introduce the SynVA procedural model for vascular and aneurysm synthesis based solely on physiological principles and statistical priors, which enables the generation of large-scale datasets (e.g., for the training of mesh-based generative models). To this end, we release a dataset of 50,000 fully labeled mesh samples for a variety of downstream vision tasks, such as semantic segmentation. Extensive quantitative and qualitative evaluations demonstrate that SynVA generates realistic vessel geometries and anatomically plausible aneurysms. Specifically, our experiments indicate that some methods produce aneurysm shapes more aligned with expert human perception while others perform better on quantitative similarity metrics with reconstructions of real aneurysms.

Marten J. Finck, Niklas C. Koser, Sarker M. Mahfuz +7

Visual Computing and Artificial Intelligence, Kiel University, Germany · Institute for Medical Informatics and Statistics, Kiel University, Germany · Clinic for Neuroradiology, Medical Faculty, Magdeburg University, Germany +2

3D Mesh Generation Synthetic Data Generation Medical Image Synthesis Conditional Generative Modeling

May 13, 2026cs.CV

HetScene: Heterogeneity-Aware Diffusion for Dense Indoor Scene Generation

Generating controllable and physically plausible indoor scenes is a pivotal prerequisite for constructing high-fidelity simulation environments for embodied AI. However, existing deeplearning-based methods usually treat all objects as homogeneous instances within a unified generation process. While effective for sparse and simplistic layouts, they struggle to model realistic layouts with dense object arrangements and complex spatial dependencies, leadingto limited scalability and degraded physical plausibility. To deal with these challenges, we revisit indoor layout generation from the perspective of structural heterogeneity and decompose the objects into primary objects and secondary objects according to their distinct roles in shaping a scene. Based on this decomposition, we propose HetScene, a heterogeneous two-stage generation framework that decouples indoor layout synthesis into Structural Layout Generation (SLG) and Contextual Layout Generation (CLG). SLG first generates globally coherent structural layouts with only primary objects conditioned on text descriptions, top-down binary room masks, and spatial relation graphs, establishing a stable global macro-skeleton of large core furniture.

Zini Chen, Junming Huang, Rong Zhang +4

3D Scene Generation 3D Scene Layout Generation Indoor Scene Generation Conditional Generative Modeling Diffusion Models

May 13, 2026cs.LG

Support-Conditioned Flow Matching Is Kernel Smoothing

Generative models are often conditioned on a small set of examples via cross-attention. Under the Gaussian optimal-transport path, we show that the exact velocity field induced by a finite support set is a Nadaraya--Watson kernel smoother whose bandwidth decreases with flow time, from broad averaging at early steps to nearest-neighbor at late steps. A single Gaussian-kernel attention head exactly computes this field, connecting cross-attention conditioning to classical kernel theory. The theory predicts three failure regimes: nearest-neighbor collapse of the kernel at high dimension, mismatch between the isotropic kernel and the data geometry, and insufficient support for nonparametric estimation. Experiments on Gaussian mixtures, spherical shells, and DINOv2 ImageNet features confirm that learned conditioning improves in precisely these regimes, and that IP-Adapter's cross-attention implements approximate NW smoothing in practice.

Daniel Matsui Smola

Department of Computer Science University of Washington Seattle, WA

Flow Matching Cross-Attention Kernel Methods Flow-Based Generative Modeling Conditional Generative Modeling

May 13, 2026cs.LG

CoRe-Gen: Robust Spectrum-to-Structure Generation under Imperfect Fingerprint Conditions

Molecular structure elucidation from tandem mass spectra (MS/MS) remains challenging, particularly for de novo generation beyond database coverage. A common approach decomposes the task into spectrum-to-fingerprint prediction followed by fingerprint-to-structure decoding, enabling the use of large-scale molecular corpora. However, at deployment, the decoder relies on predicted rather than oracle fingerprints, introducing structured errors that propagate into generation. This results in a fundamental condition mismatch, where models trained on clean inputs must operate under noisy, biased predictions, especially for long-tail substructures. We present CoRe-Gen that explicitly addresses this gap. CoRe-Gen improves the intermediate condition via synthetic-spectrum pretraining of the encoder, matches deployment-time noise through frequency-aware fingerprint corruption during decoder training, and mitigates residual errors using structure-aware autoregressive decoding with compositional SELFIES representations, auxiliary structural supervision, and lightweight chemical constraints. Experiments on standard benchmarks show that CoRe-Gen establishes a new state of the art on NPLIB1, achieving 19.54% Top-1 and 29.92% Top-10 exact-match accuracy, while remaining competitive on the more challenging MassSpecGym benchmark. Importantly, CoRe-Gen preserves the efficiency advantages of autoregressive decoding, providing a practical and scalable solution for robust spectrum-to-structure generation under realistic conditions.

Tianbo Liu, Chixiang Lu, Jing Hao +4

The University of Hong Kong · The Chinese University of Hong Kong · Zhejiang Shuren University

Autoregressive Generation Molecular Generation Mass Spectrometry Conditional Generative Modeling

May 13, 2026stat.ML

Coreset-Induced Conditional Velocity Flow Matching

We propose Coreset-Induced Conditional Velocity Flow Matching (CCVFM), a generative model that augments hierarchical rectified flow with a data-informed source distribution. Hierarchical flow matching models the full conditional velocity law in velocity space, but its inner flow is asked to transport isotropic Gaussian noise to a multimodal target velocity distribution from scratch. Our key observation is that this inner source can be replaced by a closed-form surrogate built from a coreset of the target. CCVFM first compresses the target into weighted atoms using an entropic Sinkhorn coreset and lifts them to a Gaussian mixture. The induced conditional velocity law is then a closed-form Gaussian mixture that can be sampled without a learned neural sampler. A lightweight correction flow, trained from this exact surrogate source, then refines the remaining surrogate-to-target residual rather than learning an entire noise-to-data map. We prove that the surrogate transport cost equals the target--surrogate Wasserstein gap under an explicit compression assumption, whereas the noise-source analogue has a dimension-scale lower bound. We further characterize the conditional second moment of the direct surrogate-source training target and show that its source-dependent excess is small when the surrogate conditional law is close to the true conditional velocity law in mean and covariance. Empirically, on MNIST, CIFAR-10, ImageNet-32, and CelebA-HQ, the proposed method reaches competitive few-step generation under matched architectures.

Xiao Wang, Zihua She, Jianxi Su

Department of Statistics, Purdue University

Conditional Flow Matching Rectified Flow Flow-Based Generative Modeling Conditional Generative Modeling

May 12, 2026physics.ao-ph

Assessment of cloud and associated radiation fields from a GAN stochastic cloud subcolumn generator

Modern Earth System Models (ESMs) operate on horizontal scales far larger than typical cloud features, requiring stochastic subcolumn generators to represent subgrid horizontal and vertical cloud variability. Traditional physically-based generators often rely on analytical cloud overlap paradigms, such as exponential-random decorrelation, which can struggle to capture the complex, anti-correlated behavior of non-contiguous cloud layers. In this study, we introduce a novel two-stage machine learning subcolumn generator for the GEOS atmospheric model, utilizing a Conditional Variational Autoencoder combined with a Generative Adversarial Network (CVAE-GAN) and a U-Net architecture. Trained on a merged CloudSat-CALIPSO height-resolved cloud optical depth dataset, the ML generator creates 56 stochastic subcolumns representing cloud occurrence and optical depth profiles. Evaluated against the established Räisänen, the ML approach accurately reproduces bimodal cloud overlap distributions, significantly reduces biases in grid-mean statistics, and halves the root-mean-square error in ISCCP-style cloud-top pressure and optical thickness joint histograms. The improvements brought by our deep generative models translate into more accurate offline radiative transfer calculations, reducing the global-mean shortwave top-of-atmosphere cloud radiative effect bias by a factor of three. Provided that the generator can be accelerated on CPUs, this offers a practical pathway to reduce structural errors at the cloud-radiation interface.

Dongmin Lee, Lazaros Oreopoulos, Nayeong Cho +1

GESTAR-II, Morgan State University, Baltimore, MD, USA. · Earth Sciences Division, NASA’s Goddard Space Flight Center, Greenbelt, MD, USA. · GESTAR-II, University of Maryland – Baltimore County, MD, USA.

Generative Modeling Conditional Generative Modeling Generative Adversarial Networks

May 11, 2026cs.AI

diffGHOST: Diffusion based Generative Hedged Oblivious Synthetic Trajectories

Trajectories are nowadays valuable information for a wide range of applications. However they are also inherently sensitive, as they contain highly personal information about individuals. Facing this challenge, synthesizing mobility trajectories has emerged as a promising solution to leverage mobility information while preserving privacy. State-of-the-art models, often rely on the false assumptions of generative models implicit privacy and fails to provide privacy guarantees while preserving trajectories utility. Here, we introduce diffGHOST, a conditional diffusion model based on latent space segmentation, designed to answer this challenge. Thus, this paper propose a methodology that identify and mitigate memorization of critical samples using condition segments of a learn latent space.

Florent Guépin, Cheick Tidiani Cisse, Denis Renaud +2

Orange Research, Belfort, France · Orange Business, Belfort, France

Trajectory Generation Synthetic Data Generation Memorization in Generative Models Generative Modeling Conditional Generative Modeling Diffusion Models

May 11, 2026cs.LG

Follow the Mean: Reference-Guided Flow Matching

Existing approaches to controllable generation typically rely on fine-tuning, auxiliary networks, or test-time search. We show that flow matching admits a different control interface: adaptation through examples. For deterministic interpolants, the velocity field is solely governed by a conditional endpoint mean; shifting this mean shifts the flow itself. This yields a simple principle for controllable generation: steer a pretrained model by changing the reference set it follows. We instantiate this idea in two forms. Reference-Mean Guidance is training-free: it computes a closed-form endpoint-mean correction from a reference bank and applies it to a frozen FLUX.2-klein (4B) model, enabling control of color, identity, style, and structure while keeping the prompt, seed, and weights fixed. Semi-Parametric Guidance amortizes the same idea through an explicit mean anchor and learned residual refiner, matching unconditional DiT-B/4 quality on AFHQv2 while allowing the reference set to be swapped at inference time. These results point to a broader direction: generative models that adapt through data, not parameter updates.

Pedro M. P. Curvo, Maksim Zhdanov, Floor Eijkelboom +1

University of Amsterdam · AMLab

Flow Matching Flow-Based Generative Modeling Conditional Generative Modeling Controllable Image Generation

May 11, 2026cs.HC

HapticLDM: A Diffusion Model for Text-to-Vibrotactile Generation

Text-to-vibration generation converts natural language into haptic feedback, enabling vibration-effect designers to get scenarios-fitted vibrations more efficiently, which shows great potentials in application fields such as metaverse, games, and film to enrich the user experience in interactive scenarios. The core challenge in this field is how to generate accurate, consistent, and complete vibrations according to textual semantics. Very recent autoregressive (AR) approaches (e.g., HapticGen) exhibit limited capacity in fully capturing global dependencies, owing to the inherent sequential nature of their modeling and prevailing data constraints. In this paper, we proposed HapticLDM, the first text-to-vibration generative model built upon Latent Diffusion Models (LDMs). Firstly, with respect to the data, we introduced a text-processing strategy that emphasizes dynamic characteristics to curate high-quality data pairs for fine-grained dynamic modeling. Secondly, HapticLDM incorporates a global denoising mechanism that regulates coherent and stable variations in the temporal envelope. Furthermore, we conduct extensive evaluations, including A/B testing against the state-of-the-art baseline and a user study involving 30 participants. The results demonstrate that our model enhances realism and semantic alignment. Qualitative feedback further indicates that HapticLDM simplifies the haptic design workflow while generating diverse, subtle, and physically precise vibrations.

Jiahao Xiong, Fei Wang, Anran Xu +4

Technology Development Center, Guangzhou Shiyuan Electronic Technology Company Limited, Guangzhou 510535, China · School of Automation and Intelligence, Beijing Jiaotong University, Beijing 100044, China · Department of Architecture, University of California, Berkeley, Berkeley, CA 94720, USA +1

Haptic Feedback Conditional Generative Modeling

May 10, 2026cs.LG

Inverse Design for Conditional Distribution Matching

Generative models are powerful tools for sampling from a learned distribution

\mathcal{P}(Y \mid X)

, and inverse-design methods invert this map to find an input

x

that produces a desired point output

y^*

. However, many design goals are naturally distributional rather than pointwise, incorporating the inherent uncertainty of

Y

and targeting a specific form for it, a task not addressed by standard inverse design. To address this issue we introduce Conditional Distribution Matching (CDM), a new inverse-design problem class in generative modeling: given a joint distribution

\mathcal{P}(X, Y)

and a target distribution

\mathcal{G}(Y)

, find an input

x^*

whose induced conditional distribution

\mathcal{P}(Y \mid X = x^*)

matches

\mathcal{G}

. We formally define two variants: Conditional Distribution Matching Sampling (CDMS) and Conditional Distribution Matching Optimization (CDMO). To solve these problems, we propose MLGD-F (Matching-Loss Guided Diffusion with a Fast inner sampler), a plug-and-play inference-time algorithm that combines a pretrained score-based diffusion model with a pretrained fast conditional sampler, requiring no additional training or fine-tuning. By leveraging single-step conditional sampling, MLGD-F enables tractable gradient computation, making the estimation of

\mathcal{P}(Y \mid X)

both memory-efficient and computationally lightweight. We validate MLGD-F on synthetic benchmarks, structured image transformations, and generative editing optimization, demonstrating reliable recovery of inputs whose conditional distributions match diverse user-specified targets, including discrete mixtures and continuous low-rank supports.

Ori Meidler, Shaul Tolkovsky, Or Zuk

Department of Statistics and Data Science Hebrew University of Jerusalem

Diffusion Model Guidance Distribution Matching Conditional Generative Modeling Inverse Design

May 9, 2026cs.GR

HairGPT: Strand-as-Language Autoregressive Modeling for Realistic 3D Hairstyle Synthesis

Hair is a rich medium of visual and cultural expression, yet its digital modeling remains challenging due to the duality of fluidity and structure. Many existing generative approaches rely primarily on continuous diffusion fields, which entangle global topology with local texture and obscure the semantic and structural organization of hairstyles. To address this, we propose HairGPT, a strand-centric framework that treats strands as generative primitives and formulates realistic 3D hairstyle synthesis as a dual-decoupled autoregressive sequence modeling problem. Our method applies spatial decoupling across semantic scalp regions and structural decoupling along a hierarchical strand representation, progressing from global layout to fine-grained style. We further introduce a geometric tokenizer and region-aware semantic annotations to guide strand-level generation, enabling compositional editing, synthesis of rare and complex hairstyles, and adaptation to stylized domains. By aligning generative modeling with the workflow of digital grooming, HairGPT turns hair generation from opaque texture synthesis into a structured and semantically controllable authoring process, supporting robust semantic conditioning and high-fidelity results across realistic and stylized domains. Project Page: https://haiminluo.github.io/hairgpt/

Haimin Luo, Min Ouyang, Lan Xu +1

ShanghaiTech University, China · ShanghaiTech University and Deemos Technology Co., Ltd., China

3D Asset Generation 3D Shape Generation Autoregressive Generation Conditional Generative Modeling

May 9, 2026cs.AI

From Holo Pockets to Electron Density: GPT-style Drug Design with Density

Recent advances in generative modeling have enabled significant progress in structure-based drug design (SBDD). Existing methods typically condition molecule generation on empty binding pockets from holo complexes, overlooking informative components such as the filler (ligands and solvent). Here, we leverage low-resolution electron density (ED) derived from the filler as a physically grounded condition for \textit{de novo} drug design. We consider two types of ED, calculated and cryo-EM/X-ray, obtainable from computational or experimental sources, supporting unified pre-training and experimental integration. Compared with rigid pocket representations, experimental ED naturally captures conformational flexibility and provides a more faithful description of the binding environment. Based on this, we introduce EDMolGPT, a decoder-only autoregressive framework that generates molecules from low-resolution ED point clouds. By grounding generation in physically meaningful density signals, EDMolGPT mitigates structural bias and produces molecules with 3D conformations. Evaluations on 101 biological targets verify the effectiveness. Our project page: https://jiahaochen1.github.io/EDMolGPT_Page/.

Jiahao Chen, Letian Gao, Yanhao Zhu +4

Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China · Beijing Key Laboratory of Research on Large Models and Intelligent Governance, Beijing, China · Engineering Research Center of Next Generation Intelligent Search and Recommendation, MOE, Beijing, China +3

Structure-Based Drug Design 3D Molecular Generation Molecular Generation Conditional Generative Modeling Drug Discovery

May 9, 2026eess.SP

PG-LRF: Physiology-Guided Latent Rectified Flow for Electro-Hemodynamic PPG-to-ECG Generation

Electrocardiography (ECG) is the clinical standard for cardiac assessment but requires dedicated hardware that does not scale to daily-life monitoring. Photoplethysmography (PPG) is ubiquitous in wearables but lacks ECG-specific diagnostic morphology and is corrupted by motion and sensor noise. PPG-to-ECG generation aims to bridge this gap by recovering electrical morphology and timing from peripheral pulse signals. However, existing methods largely rely on statistical alignment and data-driven generation. They fail to explicitly structure the latent space around physiology-aware electro-hemodynamic factors and lack constraints from forward physiological dynamics. To address these challenges, we propose PG-LRF, a physiology-guided latent rectified flow framework. PG-LRF introduces an electro-hemodynamic simulator that co-models ECG and PPG through shared cardiac phase dynamics. Guided by this simulator, a Physiology-Aware AutoEncoder learns a structured electro-hemodynamic latent space. Then we integrate this simulator guidance into a PPG-conditioned latent rectified flow, enforcing ECG-side morphology consistency and ECG-to-PPG forward hemodynamic consistency during generative transport. Experiments on the large-scale MC-MED dataset demonstrate that PG-LRF significantly improves PPG-to-ECG generation and downstream cardiovascular disease classification, proving its ability to generate ECGs that are both signal-faithful and physiologically plausible under the ECG-to-PPG hemodynamic pathway

Xiaoda Wang, Minxiao Wang, Kaiqiao Han +10

Department of Computer Science, Emory University · Department of Computer Science, University of California, Los Angeles · Nell Hodgson Woodruff School of Nursing, Emory University +2

Electrocardiography Physics-Informed ML Photoplethysmography Conditional Generative Modeling Conditional Generation

May 9, 2026physics.plasm-ph

Energy-based models for diagnostic reconstruction and analysis in a laboratory plasma device

Energy-based models (EBMs) provide a powerful and flexible way of learning a joint probability distribution over data by constructing an energy surface. This energy surface enables insight extraction and conditional sampling. We apply EBMs to laboratory plasma physics, a domain characterized by highly nonlinear phenomena. These phenomena are studied using plasma diagnostics, which are often difficult to analyze and subject to hardware degradation. In addition, the possible configuration space of a plasma device is sufficiently large that it cannot be efficiently searched using conventional analysis techniques. EBMs address these issues. At the Large Plasma Device (LAPD), a CNN- and attention-based EBM is trained on a set of randomly generated machine conditions and their corresponding diagnostic time series. We demonstrate diagnostic reconstruction using this EBM on real data and show that additional diagnostics improves reconstruction error and generation quality. The energy surface is directly evaluated for an ill-posed inverse problem: inferring probe position from a time-series measurement. This inference illuminates symmetries in the data, potentially leading to a method of inquiry to supplement conventional data analysis. Trends in diagnostic signals are inferred via conditional sampling over machine inputs. In addition, this multimodal EBM is able to unconditionally reproduce all distributional modes, suggesting future potential in anomaly detection on the LAPD. Fundamentally, this work demonstrates the flexibility and efficacy of EBM-based generative modeling of laboratory plasma data, and showcases multiple practical uses of just a single trained EBM in the physical sciences.

Phil Travis, Troy Carter

Ergodic LLC, USA · Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, USA

Energy-Based Models Conditional Generative Modeling

May 9, 2026cs.CV

ECTraj: Enhanced Consistency Training for Multi-Agent Trajectory Prediction

Diffusion models for multi-agent trajectory prediction are limited by iterative denoising, which causes inference latency that hinders their use in time-critical settings like autonomous driving. Fast-sampling variants using DDIM and informed initial noise distributions partially alleviate this issue, but they either fail to achieve true single-step generation or are constrained by the chosen noise distribution. Consistency Models (CMs) offer high-quality one-step generation by mapping noise directly to data, but are difficult to train from scratch. We propose ECTraj, an enhanced CM pipeline with improved training and conditional generation for trajectory prediction. Our framework extends the student-teacher consistency training scheme: the student produces standard outputs, while the teacher explicitly fuses its predictions with parts of the ground truth to give stronger supervision. We also exploit CMs' direct denoising for top-K multi-shot generation during training. Combining conditional generation with this enhanced consistency objective yields faster inference and improved prediction accuracy, establishing competitive new benchmarks on the large-scale Argoverse 2 dataset.

Alen Mrdovic, Qingze, Liu +6

Tony · Rutgers University, New Brunswick · The College of New Jersey

Trajectory Generation Multi-Agent Trajectory Prediction Consistency Distillation Agent Trajectory Analysis Conditional Generative Modeling Diffusion Model Inference Acceleration+1

May 8, 2026cs.LG

Toward Better Geometric Representations for Molecule Generative Models

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a meaningful molecule representation, and then generating a 3D molecule conditioned on this representation-the efficiency and quality of the generation process can be significantly enhanced. However, its effectiveness is fundamentally limited by the quality of the representation space: pretrained molecular encoders, such as UniMol, produce representations that are non-smooth and not fully exploited during the generative training process. In this work, we propose LENSEs, a framework that better exploits the potential of molecule representations in representation-conditioned generation methods. In particular, LENSEs introduces three complementary mechanisms: (1) a representation head, simultaneously trained during generative tasks, that extracts multi-level representations from the pretrained encoder; (2) a molecule perceptual loss that optimizes the generator in a semantic-informative representation space; and (3) a node-level representation alignment (REPA) loss that explicitly aligns the generator's hidden states with encoder representations, reducing the semantic gap between pretraining and generation. We demonstrate the effectiveness of these improvements through extensive molecule generation tasks. Specifically, on the challenging molecule generation dataset GEOM-DRUG, LENSEs achieves 97.28% validity and 98.51% molecule stability, surpassing existing advanced methods. Further analyses through Lipschitz constant reduction (4.6x) and QM9 probing tasks also demonstrate the smoother, more informative refined representations, establishing generative training with alignment objectives as a potential pretraining paradigm for molecular encoders.

Shaoheng Yan, Zian Li, Cai Zhou +3

Institute for Artificial Intelligence, PKU · ByteDance AI Drug Discovery · School of Intelligence Science and Technology, PKU +3

Geometric Representation Learning 3D Molecular Generation Molecular Generation Conditional Generative Modeling Molecular Representation Learning

May 8, 2026cs.LG

Excluding the Target Domain Improves Extrapolation: Deconfounded Hierarchical Physics Constraints

Extrapolation to out-of-distribution conditions is a fundamental challenge for physics-constrained deep generative models. Existing methods apply physical constraints as a single static regularization term uniformly across the generation process, and address neither the hierarchical structure of physical laws and the confounding variable problem. We propose the Deconfounded Hierarchical Gate (DHG), which serves as a diagnostic and control mechanism: it identifies when and how strongly temperature confounding contaminates each constraint level, so that hierarchical gates reflect intrinsic physical inconsistency rather than spurious temperature effects. DHG combines counterfactual estimation via the do-operator with backdoor adjustment to remove confounding, then applies Coarse-to-Fine physical constraints progressively. We report a counter-intuitive finding in pretraining: excluding the target-domain data from pretraining outperforms including it by 39% in extrapolation performance (RMSE 0.224 vs. 0.324). This occurs because FNO learns domain-agnostic physical patterns that transfer more effectively when the target domain is withheld. On a lithium-ion battery temperature extrapolation benchmark (trained at 24 degrees Celsius, evaluated at 4.0--43.0 degrees Celsius), our method achieves RMSE = 0.215, a 46% improvement over the unconstrained baseline (Pure CFM: 0.397).

Tsuyoshi Okita

Kyushu Institute of Technology

OOD Generalization Physics-Informed ML Conditional Generative Modeling

May 7, 2026cs.LG

Tyche: One Step Flow for Efficient Probabilistic Weather Forecasting

Probabilistic weather forecasting requires not only accurate trajectories, but calibrated distributions over plausible atmospheric futures. Recent data-driven systems have achieved remarkable deterministic skill, and diffusion-based ensemble forecasters have substantially improved sample realism and uncertainty quantification. However, their inference cost scales with forecast horizon, ensemble size, and the number of denoising steps required for each transition, making large operational ensembles expensive. To address this, we present Tyche, a one-step conditional flow model for efficient probabilistic weather forecasting. Tyche models the conditional forecast distribution with a destination-aware average-velocity flow that maps Gaussian noise directly to future weather states in a single function evaluation (1-NFE). To make this one-step transport learnable in high-dimensional geophysical fields, we derive a JVP-regularized rectification objective that enforces temporal self-consistency across source and destination flow timesteps without explicitly forming Jacobians. The transport field is parameterized by an isotropic Swin-style transformer that preserves fine-scale spatial structure while remaining scalable on global grids. To improve ensemble reliability under autoregressive forecasting, we further introduce a rollout-based finetuning stage with curriculum CRPS calibration supervision. Experiments on ERA5 at 1.5

^\circ

and 6-hour resolution show that our Tyche, using merely a single NFE, matches or exceeds the forecast skill and calibration of state-of-the-art multi-step generative baselines and the operational ECMWF IFS ensemble.

Fan Xu, Yuan Gao, Kun Wang +4

1USTC · 2SLAI · 3THU +3

Flow Matching Probabilistic Forecasting One-Step Generative Modeling Conditional Generative Modeling

May 7, 2026cs.LG

Flow Matching with Arbitrary Auxiliary Paths

We introduce a new generative modeling framework, \textbf{Flow Matching with Arbitrary Auxiliary Paths (AuxPath-FM)}, which generalizes conditional flow matching by incorporating an auxiliary variable drawn from an arbitrary distribution into the probability path. Unlike prior methods that restrict auxiliary components to Gaussian noise, AuxPath-FM allows the variable

η

to follow any distribution, producing trajectories of the form

X_t = a(t)X_1 + b(t)X_0 + c(t)η

. We theoretically demonstrate that this construction preserves the continuity equation and maintains a training objective consistent with the marginal formulation. This flexibility enables the design of diverse probability paths using various priors, including Gaussian, Uniform, Laplace, and discrete Rademacher distributions, each offering unique geometric properties for generative flows. Furthermore, our framework allows for specialized tasks such as label-guided generation by encoding structured semantic information into the auxiliary distribution. Overall, AuxPath-FM provides a principled and general foundation for probability path design, offering both theoretical generality and practical flexibility for diverse generative modeling tasks.

Xin Peng, Ang Gao

School of Physical Science and Technology, Beijing University of Posts and Telecommunications, Beijing, China

Conditional Flow Matching Flow-Based Generative Modeling Conditional Generative Modeling

May 7, 2026cs.LG

A Flow Matching Algorithm for Many-Shot Adaptation to Unseen Distributions

While generative modeling has achieved remarkable success on tasks like natural language-conditioned image generation, enabling model adaptation from example data points remains a relatively underexplored and challenging problem. To this end, we propose Function Projection for Flow Matching (FP-FM), an algorithm that directly conditions generation on samples from the target distribution. FP-FM learns basis functions to span the velocity fields corresponding to a set of training distributions, and adapts to new distributions by computing a simple least-squares projection onto this basis. This enables efficient generation of samples from diverse target distributions without additional training at inference time. We further introduce multiple variants of FP-FM that provide a trade-off in expressivity and compute by enriching the coefficient calculation, e.g., by making the coefficients dependent on time. FP-FM achieves greatly improved precision and recall relative to baselines across synthetic and image-based datasets, with especially strong gains on unseen distributions.

Tyler Ingebrand, Ruihan Zhao, Kushagra Gupta +3

University of Texas at Austin

Flow Matching Flow-Based Generative Modeling Conditional Generative Modeling

May 7, 2026cs.LG

Conditional generation of antibody sequences with classifier-guided germline-absorbing discrete diffusion

Antibody therapeutics are among the most successful modern medicines, yet computationally designing antibodies with desirable binding and developability properties remains challenging. While protein language models (pLMs) have emerged as powerful tools for antibody sequence design, existing approaches largely suffer from two key limitations: they predominantly memorize germline sequences rather than modeling biologically meaningful somatic variation, and they offer limited support for flexible classifier-guided conditional generation. We address these challenges through two primary contributions. First, we demonstrate that discrete diffusion fine-tuning achieves strong language modeling performance on antibody sequences while allowing for generation conditioned on any off-the-shelf classifier. Second, we introduce germline absorbing diffusion, a novel modification of the discrete diffusion noise process in which the germline sequence - rather than a masked sequence - serves as the absorbing state. This biologically motivated inductive bias restricts the model to learning the trajectory from germline to observed sequence, effectively excluding genetic variation and V(D)J recombination statistics from the learned distribution and dramatically mitigating germline bias. We show that germline diffusion improves non-germline residue prediction accuracy from 26 percent to 46 percent, approaching the theoretical upper bound set by true biological variability. We then demonstrate the utility of our germline diffusion model on the conditional generation tasks of sampling antibodies with improved hydrophobicity and predicted binding affinity. On both tasks our model shows an improved tradeoff between class adherence and sample quality, significantly outperforming EvoProtGrad, a popular strategy to sample from pLMs with gradient-based discrete Markov Chain Monte Carlo.

Justin Sanders, Luca Giancardo, Lan Guo +4

Paul G. Allen School of Computer Science and Engineering, University of Washington · ∗Work performed during internship at Amazon Web Services · Life Sciences, Amazon Web Services

Diffusion Model Guidance Protein Language Models Molecular Generation Protein Design Conditional Generative Modeling Diffusion Models

May 7, 2026cs.AI

GCCM: Enhancing Generative Graph Prediction via Contrastive Consistency Model

Conditional generative models, particularly diffusion-based methods, have recently been applied to graph prediction by modeling the target as a conditional distribution given the input graph, yielding competitive results compared to deterministic predictor. However, existing diffusion-based prediction methods typically require expensive iterative denoising at inference and often suffer from unstable sampling, which motivates recent efforts to reduce inference denoising steps and enable stable sampling via techniques such as consistency training. Despite this progress, we find that existing consistency training methods for graph prediction could potentially fall into a shortcut solution: the model may attempt to satisfy the self-consistency constraint by ignoring the noisy target (i.e., assigning it negligible weight), ultimately collapsing into a purely deterministic predictor. To mitigate such shortcut solution, we propose GCCM, a graph contrastive consistency model that goes beyond isolated pairwise matching between the same target at different noise levels by introducing negative pairs into a contrastive consistency objective. This adds an additional separation requirement, making the shortcut solution no longer trivially sufficient to satisfy the proposed objective. Moreover, we apply feature perturbation to the input node/edge features to break identical conditioning on the input graph, so that the shortcut no longer yields the same predictions across noise levels and becomes less attractive. Extensive experiments on benchmark datasets demonstrate that GCCM mitigates the shortcut solution and yields consistent performance improvements in graph prediction compared to deterministic predictors.

Shaozhen Ma, Wei Huang, Hanchen Wang +2

University of New South Wales · University of Technology Sydney

Conditional Generative Modeling Consistency Models Graph Diffusion

May 6, 2026cs.LG

Active Learning for Conditional Generative Compressed Sensing

Generative compressed sensing uses the range of a pretrained generator as a nonlinear model for recovering structured signals from limited measurements. We study a conditional version of this problem for image recovery from subsampled Fourier measurements using prompt-conditioned generative models. Our framework separates two roles of conditioning: the prompt used to design the sampling distribution and the prompt used to define the recovery model. For ReLU and Lipschitz conditional generators, we prove stable recovery bounds showing that prompt-matched Christoffel sampling retains the same Christoffel complexity constant as existing near-optimal generative compressed sensing theory, while prompt mismatch incurs an explicit compatibility penalty. Experiments with Stable Diffusion show that prompts meaningfully reshape Christoffel sampling distributions and influence image recovery. Overall, our results suggest that prompts should be treated as design variables with distinct effects on sensing, approximation, and recovery.

Alexander DeLise, Nick Dexter

Department of Scientific Computing Department of Mathematics Florida State University · Department of Scientific Computing Florida State University

Compressed Sensing Conditional Generative Modeling

May 4, 2026cs.AI

Fine-Grained Graph Generation through Latent Mixture Scheduling

Structure aware graph generation aims to generate graphs that satisfy given topological properties. It has applications in domains such as drug discovery, social network modeling, and knowledge graph construction. Unlike existing methods that only provide coarse control over graph properties, we introduce a novel conditional variational autoencoder for fine-grained structural control in graph generation. The approach refines the decoder's latent space by dynamically aligning graph- and property-driven representations to improve both graph fidelity and control satisfaction. Specifically, the approach implements a mixture scheduler that progressively integrates graph and control priors. Experiments on five real-world datasets show the efficacy of the proposed model compared to recent baselines, achieving high generation quality while maintaining high controllability.

Nidhi Vakil, Hadi Amiri

Department of Computer Science University of Massachusetts Lowell

Graph Generation Generative Modeling Conditional Variational Autoencoder Conditional Generative Modeling

May 2, 2026cs.LG

Arbitrarily Conditioned Hierarchical Flows for Spatiotemporal Events

Events in spatiotemporal systems are ubiquitous, yet modeling their complex distributions remains challenging. Existing point process models often rely on strong structural assumptions and are typically limited to autoregressive, event-by-event prediction. As a result, they struggle to support broader inference tasks such as inverse inference, trajectory reconstruction, and recovery of missing event locations. We introduce Arbitrarily Conditioned Hierarchical Flows (ARCH), a hierarchical flow matching framework for spatiotemporal event modeling. ARCH is expressive enough to capture complex event distributions while enabling tractable and accurate computation of conditional intensities, which quantify instantaneous event risk. Built on a history-encoder-generative-decoder architecture, ARCH introduces a hybrid masking strategy for flexible conditioning on arbitrary observed events. This enables a unified treatment of forecasting, inverse inference, and partial trajectory recovery within a single framework. Experiments on synthetic and real-world datasets show that ARCH consistently outperforms existing baselines across both prediction and conditional inference tasks.

Keyan Chen, Qiwei Yuan, Zhitong Xu +2

Kahlert School of Computing University of Utah · Celonis AI

Temporal Point Processes Flow Matching Spatiotemporal Forecasting Conditional Generative Modeling

May 1, 2026q-bio.QM

Co-Generative De Novo Functional Protein Design

De novo functional protein design aims to generate protein sequences that realize specified biochemical functions without relying on evolutionary templates, enabling broad applications in biotechnology and medicine. Existing approaches adopt either direct function-to-sequence mapping or decoupled structure-sequence generation strategies but often fail to achieve functionality and foldability simultaneously. To address this, we propose CodeFP, a Co-generative protein language model for de novo Functional Protein design that simultaneously decodes sequence and structure tokens, thereby enabling superior simultaneous realization of functionality and foldability. CodeFP utilizes functional local structures to enrich functional semantic encodings, overcoming the suboptimal translation of flat encodings into structure tokens, while introducing auxiliary functional supervision to alleviate training ambiguity stemming from the one-to-many structure-to-token mapping. Extensive experiments show that CodeFP consistently achieves average improvements of 6.1% in functional consistency and 3.2% in foldability over the strongest baseline.

Xinrui Chen, Yizhen Luo, Siqi Fan +1

Institute for AI Industry Research (AIR), Tsinghua University · Department of Computer Science and Technology, Tsinghua University · PharMolix Inc.

Protein Language Models Molecular Generation Protein Design Conditional Generative Modeling

May 1, 2026cs.LG

Proteo-R1: Reasoning Foundation Models for De Novo Protein Design

Deep learning in \emph{de novo} protein design has achieved atomic-level fidelity. However, existing models remain largely non-deliberative: they directly synthesize molecular geometries without explicitly reasoning about which residues or interactions are functionally essential. As a result, design decisions are entangled with continuous sampling dynamics, limiting interpretability, controllability, and systematic reuse of biochemical knowledge. We introduce \textbf{Proteo-R1}, a reasoning-guided protein design framework that explicitly decouples \emph{molecular understanding} from \emph{geometric generation}. Proteo-R1 adopts a dual-expert architecture in which a multimodal large language model (MLLM) serves as an \emph{understanding expert}, analyzing protein sequences, structures, and textual context to identify key functional residues that govern binding and specificity. These residue-level decisions are then passed as hard constraints to a separate diffusion-based \emph{generation expert}, which performs conditional co-design while respecting the fixed interaction anchors. This factorization mirrors how human experts approach molecular engineering: first, reasoning about critical interactions, then optimizing geometry subject to those constraints. By operationalizing reasoning as explicit residue-level commitments rather than latent textual guidance, Proteo-R1 achieves stable, interpretable, and modular integration of LLM reasoning with state-of-the-art geometric generative models. Code, data, and demos are available at https://smiles724.github.io/r1/.

Fang Wu, Weihao Xuan, Heli Qi +26

Stanford University

Generative Modeling 3D Molecular Generation Molecular Generation Protein Design Large Language Model-Guided Scientific Discovery Conditional Generative Modeling

Apr 30, 2026cs.LG

AMGenC: Generating Charge Balanced Amorphous Materials

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells containing a few to hundreds of atoms, amorphous materials require larger simulation cells with at least hundreds to thousands of atoms. To advance the design of amorphous materials with desired properties and facilitate the exploration of their vast design space, generative inverse design has emerged as a promising approach. It aims to directly output materials with properties closely aligned with the desired ones using probabilistic generative models conditioned on desired properties, which can be more resource efficient than the traditional trial-and-error approach. However, due to the inherent stochasticity of probabilistic generative models, when element assignments are unconstrained, a large portion of generated materials may be charge unbalanced, and no existing methods can effectively mitigate this limitation. In this work, we propose AMGenC, a new generative inverse design method for amorphous materials that can guarantee the generation of charge balanced samples, with minimal additional computational overhead and without sacrificing inverse design accuracy. AMGenC achieves this through an element noise that gives the generation process a starting point centered around charge balance, and the combination of a per-step soft projection and a final discrete projection for steering the elements toward exact charge balance throughout the generation. We perform extensive experiments on two amorphous materials datasets. Experimental results provide evidence that AMGenC achieves its design goal.

Yan Lin, Jilin Hu, N. M. Anoop Krishnan +1

Department of Computer Science, Aalborg University, Denmark · School of Data Science and Engineering, East China Normal University, China · Department of Civil Engineering, Indian Institute of Technology Delhi, India +2

Materials Science Generative Modeling Conditional Generative Modeling Inverse Design

Apr 29, 2026cs.LG

Preserving Temporal Dynamics in Time Series Generation

Time-series data augmentation plays a crucial role in regression-oriented forecasting tasks, where limited data restricts the performance of deep learning models. While Generative Adversarial Networks (GANs) have shown promise in synthetic time-series generation, existing approaches primarily focus on matching marginal data distributions and often overlook the temporal dynamics that naturally exist in the original multivariate time series. When generating multivariate time series, this mismatch leads to distribution shift and temporal drift, thereby degrading the fidelity of the synthetic sequences. In this work, we propose a model-agnostic Markov Chain Monte Carlo (MCMC)-based framework to mitigate distribution shift and preserve temporal dynamics in synthetic time series. We provide a theoretical analysis of how conditional generative models accumulate deviations under sequential generation and demonstrate that the MCMC algorithm can correct these discrepancies by enforcing consistency with empirical transition statistics between neighboring time points. Extensive experiments on the Lorenz, Licor, ETTh, and ILI datasets using RCGAN, GCWGAN, TimeGAN, SigCWGAN, and AECGAN demonstrate that the proposed MCMC framework consistently improves autocorrelation alignment, skewness error, kurtosis error, R

^2

, discriminative score, and predictive score. These results suggest that synthetic time series consistent with the original data require explicit preservation of transition laws rather than solely relying on adversarial distribution matching, thereby offering a principled direction for improving generative modeling of time-series data.

Ci Lin, Futong Li, Tet Yeap +1

Time Series Generation Time Series Data Augmentation Conditional Generative Modeling Sequence Modeling

Apr 29, 2026cs.LG

How to Guide Your Flow: Few-Step Alignment via Flow Map Reward Guidance

In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as \textit{guidance}. Despite their widespread use, existing guidance methods either require expensive multi-particle, many-step schemes or rely on poorly understood approximations. We reformulate guidance as a \textit{deterministic optimal control problem}, yielding a hierarchy of algorithms that subsumes existing approaches at the coarsest level. We show that the \textit{flow map}, an object of significant recent interest for its role in fast inference, arises naturally in the optimal solution. Based on this observation, we propose \textbf{Flow Map Reward Guidance (FMRG)}: a training-free, \textit{single-trajectory} framework that uses the flow map to both integrate and guide the flow. At text-to-image scale, FMRG matches or surpasses baselines across inverse problems and reward-guided generation with \textbf{as few as 3 NFEs}, giving at least an order-of-magnitude speedup in comparison to prior state of the art. Code is available at https://github.com/jrrhuang/fmrg.

Jerry Y. Huang, Justin Lin, Sheel Shah +2

Carnegie Mellon University

Generative Modeling Flow-Based Generative Modeling Conditional Generative Modeling