arXiv subjects

Alexandros Kalousis

Publications and source records attributed to Alexandros Kalousis.

At least 19 recordsLinked to original sources

arXiv2026

FOCUS: First-Order Control Using Optimal Transport Supervision for Imitation from Observations

Imitation learning from observations must recover behavior from state-only demonstrations without known temporal correspondence. Differentiable simulators provide pathwise policy gradients, but differentiating through long, contact-rich trajectories can make optimization unstable. We introduce FOCUS, which combines local optimal-transport alignment with short-horizon differentiable actor-critic learning. FOCUS matches agent rollout windows to multiple sampled expert segments using a soft best-of-$K$ objective that emphasizes locally compatible matches. The resulting transport-based costs provide differentiable imitation rewards, while a learned critic bootstraps value beyond the rollout horizon. FOCUS requires neither temporally aligned trajectories nor expert-aligned initialization or teacher forcing. Across contact-rich locomotion tasks in DFlex, including a musculoskeletal humanoid controlled by 152 muscle activations, FOCUS improves sample efficiency and training stability over adversarial imitation-from-observation methods and prior differentiable imitation baselines.

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arXiv2026

Unrestrained Simplex Denoising for Discrete Data. A Non-Markovian Approach Applied to Graph Generation

Denoising models such as Diffusion or Flow Matching have recently advanced generative modeling for discrete structures, yet most approaches operate directly in the discrete state space, leading to abrupt state changes. We introduce simplex denoising, a simple yet effective generative framework that operates on the probability simplex. The key idea is a non-Markovian noising scheme in which, for a given clean data point, noisy representations at different times are conditionally independent. While preserving the theoretical guarantees of denoising-based generative models, our method removes unnecessary constraints, thereby improving performance and simplifying the formulation. Empirically, \emph{unrestrained simplex denoising} surpasses strong discrete diffusion and flow-matching baselines across synthetic and real-world graph benchmarks. These results highlight the probability simplex as an effective framework for discrete generative modeling.

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arXiv2026

Learning $ω$-Powered Conditional Distributions with Importance-Weighted Flow Matching

Classifier-Free Guidance (CFG) with guidance scale $γ$ is commonly motivated by the $ω$-powered conditional distribution obtained by setting $ω=γ$, but CFG does not, in general, sample from this distribution exactly. We study whether the powered target can instead be learned explicitly. We introduce Importance-Weighted Conditional Flow Matching (IW-CFM), which reweights conditional flow-matching examples using density ratios obtained from frozen conditional and unconditional flow models. With exact normalized weights, the resulting objective has the same gradient as flow matching on the powered target; in practice, we use self-normalized estimation and a regularized empirical approximation for high-dimensional data. On synthetic distributions, IW-CFM recovers analytical powered targets for which numerically matched CFG, $γ=ω$, exhibits a visible mismatch. On ImageNet, an amortized lightweight corrector achieves better alignment than fixed- and matched-guidance CFG with the corresponding weighted and filtered reference distributions. We additionally present an exploratory CLIP analysis of powered-density rankings on real ImageNet data. Aggregate shifts across selected prompt-specific contrasts coexist with heterogeneous classwise responses, including nonmonotonic trajectories. These results provide a practical route for studying and approximating model-defined powered conditional distributions.

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arXiv2026

Spatially Adaptive Noise Injection

Diffusion samplers reverse a learned noising process using either stochastic (DDPM) or deterministic (DDIM) updates, which represent endpoints of a single family controlled by a scalar noise-injection variance that is applied identically at every spatial location. This uniform approach neglects the geometry of natural images: high-curvature regions such as edges and textures, where the denoiser is uncertain, benefit from stochastic correction, whereas smooth regions, where the score is precise, are degraded by injected noise. This work investigates whether each pixel requires stochastic correction at a given timestep and introduces Spatially Adaptive Noise Injection (SANI), a novel sampling framework that dynamically adjusts noise application on a per-pixel basis. SANI integrates a probabilistic gating mechanism with a derived spatially adaptive variance, ensuring that noise is injected precisely where needed to refine complex features while preserving well-formed structures. Experimental results and decoupling ablations demonstrate that SANI consistently improves Fréchet Inception Distance (FID) over the vanilla DDPM and DDIM endpoint samplers across diverse sampling timesteps, while remaining competitive with variance-learning baselines, highlighting the importance of spatial adaptivity in diffusion sampling.

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arXiv2026

Climate Physics Dynamic Matching

Deep generative models such as flow matching and diffusion models have shown potential for learning complex dynamical systems, but typically act as black boxes that neglect underlying physical structure, while physics-based models governed by partial differential equations are often incomplete due to missing source terms, or uncertain parametrisations. We present Climate Physics Dynamic Matching (ClimPhyDM), a variational simulation-free dynamics informed framework for weather forecasting that combines an advection-type physics prior with data-driven components in a variational framework. % to capture the stochasticity and multi-modality of unresolved atmospheric dynamics. On the ERA5 benchmark at hourly (42-hour) and monthly (5-month) resolutions, ClimPhyDM outperforms ClimODE, and GB-DM, keeping the lower error at extended horizon, indicating improved temporal stability and resistance to error accumulation, while its simulation-free paradigm also enables training on a single modest 12 GB consumer GPU.

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arXiv2026

Symmetry-Breaking De Novo Crystal Generation via Markovian Jump Diffusion

Generating crystals has recently attracted significant interest due to their broad applications in materials science. However, existing generative models struggle to produce complete crystallographic specifications, limiting their ability to capture global symmetry and structural dependencies. In particular, current state-of-the-art approaches generate crystals only up to site symmetries and rely on sampling space groups from empirical distributions during generation. Inspired by \emph{spontaneous symmetry breaking} in physics, where crystals break symmetries under external conditions, we propose a novel diffusion-based framework that generates full structure specifications by reversing from the lowest-symmetry priors. Our method leverages a Markovian jump-diffusion process to model these symmetry-breaking dynamics, enabling it to traverse different space groups in a physically motivated manner. Our model, dubbed \emph{Symmetry-breaking Crystal Diffusion} (SbCD), introduces a principled approach to explicitly incorporate inter-space-group transitions into the generative process. In de novo generation experiments on MP20 and MPTS-52, SbCD outperforms its symmetry-preserving counterpart by a substantial margin, offering a promising perspective for generative modeling of crystalline materials.

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arXiv2026

Noise-Guided Transport for Imitation Learning

We consider imitation learning in the low-data regime, where only a limited number of expert demonstrations are available. In this setting, methods that rely on large-scale pretraining or high-capacity architectures can be difficult to apply, and efficiency with respect to demonstration data becomes critical. We introduce Noise-Guided Transport (NGT), a lightweight off-policy method that casts imitation as an optimal transport problem solved via adversarial training. NGT requires no pretraining or specialized architectures, incorporates uncertainty estimation by design, and is easy to implement and tune. Despite its simplicity, NGT achieves strong performance on challenging continuous control tasks, including high-dimensional Humanoid tasks, under ultra-low data regimes with as few as 20 transitions.

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arXiv2026

Stein Diffusion Guidance: Training-Free Posterior Correction for Sampling Beyond High-Density Regions

Training-free diffusion guidance offers a flexible framework for leveraging off-the-shelf classifiers without additional training. Yet, current approaches hinge on posterior approximations via Tweedie's formula, which often yield unreliable guidance, particularly in low-density regions. Stochastic optimal control (SOC), in contrast, enables principled posterior sampling but remains computationally prohibitive for efficient inference. In this work, we reconcile the strengths of these paradigms by introducing Stein Diffusion Guidance (SDG), a novel training-free framework grounded in a surrogate SOC objective. We establish a new theoretical bound on the SOC value function, revealing the necessity of correcting approximate posteriors to reflect true diffusion dynamics. Building on Stein variational inference, SDG computes the steepest descent direction that minimizes the Kullback-Leibler divergence between approximate and true posteriors. By integrating a principled Stein correction mechanism along with a novel running cost functional, SDG enables effective guidance in low-density regions. Our experiments on diverse image-guidance tasks and on challenging small-ligand sampling for protein docking suggest that SDG consistently outperforms standard training-free guidance methods and highlights its potential for broader posterior sampling problems beyond high-density regimes.

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arXiv2026

Variational Grey-Box Dynamics Matching

Deep generative models such as flow matching and diffusion models have shown great potential in learning complex distributions and dynamical systems, but often act as black-boxes, neglecting underlying physics. In contrast, physics-based simulation models described by ODEs/PDEs remain interpretable, but may have missing or unknown terms, unable to fully describe real-world observations. We bridge this gap with a novel grey-box method that integrates incomplete physics models directly into generative models. Our approach learns dynamics from observational trajectories alone, without ground-truth physics parameters, in a simulation-free manner that avoids scalability and stability issues of Neural ODEs. The core of our method lies in modelling a structured variational distribution within the flow matching framework, by using two latent encodings: one to model the missing stochasticity and multi-modal velocity, and a second to encode physics parameters as a latent variable with a physics-informed prior. Furthermore, we present an adaptation of the framework to handle second-order dynamics. Our experiments on representative ODE/PDE problems and real-world weather forecasting demonstrate that our method performs on par with or superior to fully data-driven approaches and previous grey-box baselines, while preserving the interpretability of the physics model. Our code is available at https://github.com/DMML-Geneva/VGB-DM.

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arXiv2026

Hierarchical Discrete Flow Matching for Graph Generation

Denoising-based models, including diffusion and flow matching, have led to substantial advances in graph generation. Despite this progress, such models remain constrained by two fundamental limitations: a computational cost that scales quadratically with the number of nodes and a large number of function evaluations required during generation. In this work, we introduce a novel hierarchical generative framework that reduces the number of node pairs that must be evaluated and adopts discrete flow matching to significantly decrease the number of denoising iterations. We empirically demonstrate that our approach more effectively captures graph distributions while substantially reducing generation time.

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arXiv2025

Hybrid Generative Modeling for Incomplete Physics: Deep Grey-Box Meets Optimal Transport

Physics phenomena are often described by ordinary and/or partial differential equations (ODEs/PDEs), and solved analytically or numerically. Unfortunately, many real-world systems are described only approximately with missing or unknown terms in the equations. This makes the distribution of the physics model differ from the true data-generating process (DGP). Using limited and unpaired data between DGP observations and the imperfect model simulations, we investigate this particular setting by completing the known-physics model, combining theory-driven models and data-driven to describe the shifted distribution involved in the DGP. We present a novel hybrid generative model approach combining deep grey-box modelling with Optimal Transport (OT) methods to enhance incomplete physics models. Our method implements OT maps in data space while maintaining minimal source distribution distortion, demonstrating superior performance in resolving the unpaired problem and ensuring correct usage of physics parameters. Unlike black-box alternatives, our approach leverages physics-based inductive biases to accurately learn system dynamics while preserving interpretability through its domain knowledge foundation. Experimental results validate our method's effectiveness in both generation tasks and model transparency, offering detailed insights into learned physics dynamics.

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arXiv2025

GLAD: Improving Latent Graph Generative Modeling with Simple Quantization

Learning graph generative models over latent spaces has received less attention compared to models that operate on the original data space and has so far demonstrated lacklustre performance. We present GLAD a latent space graph generative model. Unlike most previous latent space graph generative models, GLAD operates on a discrete latent space that preserves to a significant extent the discrete nature of the graph structures making no unnatural assumptions such as latent space continuity. We learn the prior of our discrete latent space by adapting diffusion bridges to its structure. By operating over an appropriately constructed latent space we avoid relying on decompositions that are often used in models that operate in the original data space. We present experiments on a series of graph benchmark datasets that demonstrates GLAD as the first equivariant latent graph generative method achieves competitive performance with the state of the art baselines.

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arXiv2025

MING: A Functional Approach to Learning Molecular Generative Models

Traditional molecule generation methods often rely on sequence- or graph-based representations, which can limit their expressive power or require complex permutation-equivariant architectures. This paper introduces a novel paradigm for learning molecule generative models based on functional representations. Specifically, we propose Molecular Implicit Neural Generation (MING), a diffusion-based model that learns molecular distributions in the function space. Unlike standard diffusion processes in the data space, MING employs a novel functional denoising probabilistic process, which jointly denoises information in both the function's input and output spaces by leveraging an expectation-maximization procedure for latent implicit neural representations of data. This approach enables a simple yet effective model design that accurately captures underlying function distributions. Experimental results on molecule-related datasets demonstrate MING's superior performance and ability to generate plausible molecular samples, surpassing state-of-the-art data-space methods while offering a more streamlined architecture and significantly faster generation times. The code is available at https://github.com/v18nguye/MING.

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arXiv2024

Mimicking Better by Matching the Approximate Action Distribution

In this paper, we introduce MAAD, a novel, sample-efficient on-policy algorithm for Imitation Learning from Observations. MAAD utilizes a surrogate reward signal, which can be derived from various sources such as adversarial games, trajectory matching objectives, or optimal transport criteria. To compensate for the non-availability of expert actions, we rely on an inverse dynamics model that infers plausible actions distribution given the expert's state-state transitions; we regularize the imitator's policy by aligning it to the inferred action distribution. MAAD leads to significantly improved sample efficiency and stability. We demonstrate its effectiveness in a number of MuJoCo environments, both int the OpenAI Gym and the DeepMind Control Suite. We show that it requires considerable fewer interactions to achieve expert performance, outperforming current state-of-the-art on-policy methods. Remarkably, MAAD often stands out as the sole method capable of attaining expert performance levels, underscoring its simplicity and efficacy.

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arXiv2024

Kolmogorov-Smirnov GAN

We propose a novel deep generative model, the Kolmogorov-Smirnov Generative Adversarial Network (KSGAN). Unlike existing approaches, KSGAN formulates the learning process as a minimization of the Kolmogorov-Smirnov (KS) distance, generalized to handle multivariate distributions. This distance is calculated using the quantile function, which acts as the critic in the adversarial training process. We formally demonstrate that minimizing the KS distance leads to the trained approximate distribution aligning with the target distribution. We propose an efficient implementation and evaluate its effectiveness through experiments. The results show that KSGAN performs on par with existing adversarial methods, exhibiting stability during training, resistance to mode dropping and collapse, and tolerance to variations in hyperparameter settings. Additionally, we review the literature on the Generalized KS test and discuss the connections between KSGAN and existing adversarial generative models.

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arXiv2024

Discrete Graph Auto-Encoder

Despite advances in generative methods, accurately modeling the distribution of graphs remains a challenging task primarily because of the absence of predefined or inherent unique graph representation. Two main strategies have emerged to tackle this issue: 1) restricting the number of possible representations by sorting the nodes, or 2) using permutation-invariant/equivariant functions, specifically Graph Neural Networks (GNNs). In this paper, we introduce a new framework named Discrete Graph Auto-Encoder (DGAE), which leverages the strengths of both strategies and mitigate their respective limitations. In essence, we propose a strategy in 2 steps. We first use a permutation-equivariant auto-encoder to convert graphs into sets of discrete latent node representations, each node being represented by a sequence of quantized vectors. In the second step, we sort the sets of discrete latent representations and learn their distribution with a specifically designed auto-regressive model based on the Transformer architecture. Through multiple experimental evaluations, we demonstrate the competitive performances of our model in comparison to the existing state-of-the-art across various datasets. Various ablation studies support the interest of our method.

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arXiv2023

Lipschitzness Is All You Need To Tame Off-policy Generative Adversarial Imitation Learning

Despite the recent success of reinforcement learning in various domains, these approaches remain, for the most part, deterringly sensitive to hyper-parameters and are often riddled with essential engineering feats allowing their success. We consider the case of off-policy generative adversarial imitation learning, and perform an in-depth review, qualitative and quantitative, of the method. We show that forcing the learned reward function to be local Lipschitz-continuous is a sine qua non condition for the method to perform well. We then study the effects of this necessary condition and provide several theoretical results involving the local Lipschitzness of the state-value function. We complement these guarantees with empirical evidence attesting to the strong positive effect that the consistent satisfaction of the Lipschitzness constraint on the reward has on imitation performance. Finally, we tackle a generic pessimistic reward preconditioning add-on spawning a large class of reward shaping methods, which makes the base method it is plugged into provably more robust, as shown in several additional theoretical guarantees. We then discuss these through a fine-grained lens and share our insights. Crucially, the guarantees derived and reported in this work are valid for any reward satisfying the Lipschitzness condition, nothing is specific to imitation. As such, these may be of independent interest.

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arXiv2023

Calibrating Neural Simulation-Based Inference with Differentiable Coverage Probability

Bayesian inference allows expressing the uncertainty of posterior belief under a probabilistic model given prior information and the likelihood of the evidence. Predominantly, the likelihood function is only implicitly established by a simulator posing the need for simulation-based inference (SBI). However, the existing algorithms can yield overconfident posteriors (Hermans *et al.*, 2022) defeating the whole purpose of credibility if the uncertainty quantification is inaccurate. We propose to include a calibration term directly into the training objective of the neural model in selected amortized SBI techniques. By introducing a relaxation of the classical formulation of calibration error we enable end-to-end backpropagation. The proposed method is not tied to any particular neural model and brings moderate computational overhead compared to the profits it introduces. It is directly applicable to existing computational pipelines allowing reliable black-box posterior inference. We empirically show on six benchmark problems that the proposed method achieves competitive or better results in terms of coverage and expected posterior density than the previously existing approaches.

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