arXiv subjects

Hossein Azizpour

Publications and source records attributed to Hossein Azizpour.

At least 19 recordsLinked to original sources

arXiv2026

Improving Adversarial Robustness of Attribution via Implicit Regularization

The adversarial robustness of attributions is a fundamental requirement for reliable explainability in deep learning, yet existing approaches typically rely on computationally expensive explicit regularization. In this work, we show that attribution robustness can arise implicitly from the learning dynamics of standard stochastic gradient descent. We theoretically motivate this effect through connections between parameter-space and input-space curvature, and validate it across architectures, datasets, and attribution methods, with negligible computational overhead. In contrast, we prove that such robustness gains often does not transfer to attention-based attribution under softmax normalization, due to inherent entropy constraints, and we validate this limitation experimentally. Finally, we show that replacing softmax attention with kernel-based attention restores the robustness gains in transformer models. Our results highlight learning dynamics as a principled and practical mechanism for robust explainability, and reveal fundamental limitations of attention-based attribution under normalization.

cs.LG↗

arXiv2026

Multi-task learning on partially labeled datasets via invariant/equivariant semi-supervised learning

We investigate the potential of invariant and equivariant semi-supervised learning for addressing the challenges of training multi-task models on partially labeled datasets with differently structured output tasks. Specifically, we use the popular FixMatch method for invariant semi-supervised learning and its equivariant extension Dense FixMatch. We evaluate their performance on the Cityscapes and BDD100K datasets in the context of the prevalent object detection and semantic segmentation tasks in computer vision. We consider varying sizes of the subsets annotated for each task and different overlaps among them. Our results for both invariant and equivariant semi-supervised learning outperform supervised baselines in most situations, with the most significant improvements observed when fewer labeled samples are available for a task and generally better results for the latter approach. Our study suggests that invariant/equivariant learning is a promising general direction for multi-task learning from limited labeled data.

cs.CV↗

arXiv2026

Earth Embeddings as Products: Taxonomy, Ecosystem, and Standardized Access

Geospatial Foundation Models (GFMs) provide powerful representations, but high compute costs hinder their widespread use. Pre-computed embedding data products offer a practical "frozen" alternative, yet they currently exist in a fragmented ecosystem of incompatible formats and resolutions. This lack of standardization creates an engineering bottleneck that prevents meaningful model comparison and reproducibility. We formalize this landscape through a three-layer taxonomy: Data, Tools, and Value. We survey existing products to identify interoperability barriers. To bridge this gap, we extend TorchGeo with a unified API that standardizes the loading and querying of diverse embedding products. By treating embeddings as first-class geospatial datasets, we decouple downstream analysis from model-specific engineering, providing a roadmap for more transparent and accessible Earth observation workflows.

cs.SE↗

arXiv2025

Inverse problems with diffusion models: MAP estimation via mode-seeking loss

A pre-trained unconditional diffusion model, combined with posterior sampling or maximum a posteriori (MAP) estimation techniques, can solve arbitrary inverse problems without task-specific training or fine-tuning. However, existing posterior sampling and MAP estimation methods often rely on modeling approximations and can also be computationally demanding. In this work, we propose a new MAP estimation strategy for solving inverse problems with a pre-trained unconditional diffusion model. Specifically, we introduce the variational mode-seeking loss (VML) and show that its minimization at each reverse diffusion step guides the generated sample towards the MAP estimate (modes in practice). VML arises from a novel perspective of minimizing the Kullback-Leibler (KL) divergence between the diffusion posterior $p(\mathbf{x}_0|\mathbf{x}_t)$ and the measurement posterior $p(\mathbf{x}_0|\mathbf{y})$, where $\mathbf{y}$ denotes the measurement. Importantly, for linear inverse problems, VML can be analytically derived without any modeling approximations. Based on further theoretical insights, we propose VML-MAP, an empirically effective algorithm for solving inverse problems via VML minimization, and validate its efficacy in both performance and computational time through extensive experiments on diverse image-restoration tasks across multiple datasets.

cs.LG↗

arXiv2025

FlexiFlow: decomposable flow matching for generation of flexible molecular ensemble

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to generating a single conformation. However, the conformational landscape of a molecule determines its observable properties and how tightly it is able to bind to a given protein target. By generating a representative set of low-energy conformers, we can more directly assess these properties and potentially improve the ability to generate molecules with desired thermodynamic observables. Towards this aim, we propose FlexiFlow, a novel architecture that extends flow-matching models, allowing for the joint sampling of molecules along with multiple conformations while preserving both equivariance and permutation invariance. We demonstrate the effectiveness of our approach on the QM9 and GEOM Drugs datasets, achieving state-of-the-art results in molecular generation tasks. Our results show that FlexiFlow can generate valid, unstrained, unique, and novel molecules with high fidelity to the training data distribution, while also capturing the conformational diversity of molecules. Moreover, we show that our model can generate conformational ensembles that provide similar coverage to state-of-the-art physics-based methods at a fraction of the inference time. Finally, FlexiFlow can be successfully transferred to the protein-conditioned ligand generation task, even when the dataset contains only static pockets without accompanying conformations.

cs.LG↗

arXiv2025

A Non-Adversarial Approach to Idempotent Generative Modelling

Idempotent Generative Networks (IGNs) are deep generative models that also function as local data manifold projectors, mapping arbitrary inputs back onto the manifold. They are trained to act as identity operators on the data and as idempotent operators off the data manifold. However, IGNs suffer from mode collapse, mode dropping, and training instability due to their objectives, which contain adversarial components and can cause the model to cover the data manifold only partially -- an issue shared with generative adversarial networks. We introduce Non-Adversarial Idempotent Generative Networks (NAIGNs) to address these issues. Our loss function combines reconstruction with the non-adversarial generative objective of Implicit Maximum Likelihood Estimation (IMLE). This improves on IGN's ability to restore corrupted data and generate new samples that closely match the data distribution. We moreover demonstrate that NAIGNs implicitly learn the distance field to the data manifold, as well as an energy-based model.

cs.LG↗

arXiv2025

Energy-Based Flow Matching for Generating 3D Molecular Structure

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent advances in generative modeling, such as diffusion models and flow matching, have made great progress on these tasks by modeling molecular conformations as a distribution. In this work, we focus on flow matching and adopt an energy-based perspective to improve training and inference of structure generation models. Our view results in a mapping function, represented by a deep network, that is directly learned to \textit{iteratively} map random configurations, i.e. samples from the source distribution, to target structures, i.e. points in the data manifold. This yields a conceptually simple and empirically effective flow matching setup that is theoretically justified and has interesting connections to fundamental properties such as idempotency and stability, as well as the empirically useful techniques such as structure refinement in AlphaFold. Experiments on protein docking as well as protein backbone generation consistently demonstrate the method's effectiveness, where it outperforms recent baselines of task-associated flow matching and diffusion models, using a similar computational budget.

cs.LG↗

arXiv2025

On the Complexity-Faithfulness Trade-off of Gradient-Based Explanations

ReLU networks, while prevalent for visual data, have sharp transitions, sometimes relying on individual pixels for predictions, making vanilla gradient-based explanations noisy and difficult to interpret. Existing methods, such as GradCAM, smooth these explanations by producing surrogate models at the cost of faithfulness. We introduce a unifying spectral framework to systematically analyze and quantify smoothness, faithfulness, and their trade-off in explanations. Using this framework, we quantify and regularize the contribution of ReLU networks to high-frequency information, providing a principled approach to identifying this trade-off. Our analysis characterizes how surrogate-based smoothing distorts explanations, leading to an ``explanation gap'' that we formally define and measure for different post-hoc methods. Finally, we validate our theoretical findings across different design choices, datasets, and ablations.

cs.LG↗

arXiv2025

On Spectral Properties of Gradient-based Explanation Methods

Understanding the behavior of deep networks is crucial to increase our confidence in their results. Despite an extensive body of work for explaining their predictions, researchers have faced reliability issues, which can be attributed to insufficient formalism. In our research, we adopt novel probabilistic and spectral perspectives to formally analyze explanation methods. Our study reveals a pervasive spectral bias stemming from the use of gradient, and sheds light on some common design choices that have been discovered experimentally, in particular, the use of squared gradient and input perturbation. We further characterize how the choice of perturbation hyperparameters in explanation methods, such as SmoothGrad, can lead to inconsistent explanations and introduce two remedies based on our proposed formalism: (i) a mechanism to determine a standard perturbation scale, and (ii) an aggregation method which we call SpectralLens. Finally, we substantiate our theoretical results through quantitative evaluations.

cs.LG↗

arXiv2025

Leveraging Satellite Image Time Series for Accurate Extreme Event Detection

Climate change is leading to an increase in extreme weather events, causing significant environmental damage and loss of life. Early detection of such events is essential for improving disaster response. In this work, we propose SITS-Extreme, a novel framework that leverages satellite image time series to detect extreme events by incorporating multiple pre-disaster observations. This approach effectively filters out irrelevant changes while isolating disaster-relevant signals, enabling more accurate detection. Extensive experiments on both real-world and synthetic datasets validate the effectiveness of SITS-Extreme, demonstrating substantial improvements over widely used strong bi-temporal baselines. Additionally, we examine the impact of incorporating more timesteps, analyze the contribution of key components in our framework, and evaluate its performance across different disaster types, offering valuable insights into its scalability and applicability for large-scale disaster monitoring.

cs.CV↗

arXiv2025

Diff-SPORT: Diffusion-based Sensor Placement Optimization and Reconstruction of Turbulent flows in urban environments

Rapid urbanization demands accurate and efficient monitoring of turbulent wind patterns to support air quality, climate resilience and infrastructure design. Traditional sparse reconstruction and sensor placement strategies face major accuracy degradations under practical constraints. Here, we introduce Diff-SPORT, a diffusion-based framework for high-fidelity flow reconstruction and optimal sensor placement in urban environments. Diff-SPORT combines a generative diffusion model with a maximum a posteriori (MAP) inference scheme and a Shapley-value attribution framework to propose a scalable and interpretable solution. Compared to traditional numerical methods, Diff-SPORT achieves significant speedups while maintaining both statistical and instantaneous flow fidelity. Our approach offers a modular, zero-shot alternative to retraining-intensive strategies, supporting fast and reliable urban flow monitoring under extreme sparsity. Diff-SPORT paves the way for integrating generative modeling and explainability in sustainable urban intelligence.

physics.flu-dyn↗

arXiv2024

Hessian-Informed Flow Matching

Modeling complex systems that evolve toward equilibrium distributions is important in various physical applications, including molecular dynamics and robotic control. These systems often follow the stochastic gradient descent of an underlying energy function, converging to stationary distributions around energy minima. The local covariance of these distributions is shaped by the energy landscape's curvature, often resulting in anisotropic characteristics. While flow-based generative models have gained traction in generating samples from equilibrium distributions in such applications, they predominately employ isotropic conditional probability paths, limiting their ability to capture such covariance structures. In this paper, we introduce Hessian-Informed Flow Matching (HI-FM), a novel approach that integrates the Hessian of an energy function into conditional flows within the flow matching framework. This integration allows HI-FM to account for local curvature and anisotropic covariance structures. Our approach leverages the linearization theorem from dynamical systems and incorporates additional considerations such as time transformations and equivariance. Empirical evaluations on the MNIST and Lennard-Jones particles datasets demonstrate that HI-FM improves the likelihood of test samples.

cs.LG↗

arXiv2024

Medical Image Segmentation with SAM-generated Annotations

The field of medical image segmentation is hindered by the scarcity of large, publicly available annotated datasets. Not all datasets are made public for privacy reasons, and creating annotations for a large dataset is time-consuming and expensive, as it requires specialized expertise to accurately identify regions of interest (ROIs) within the images. To address these challenges, we evaluate the performance of the Segment Anything Model (SAM) as an annotation tool for medical data by using it to produce so-called "pseudo labels" on the Medical Segmentation Decathlon (MSD) computed tomography (CT) tasks. The pseudo labels are then used in place of ground truth labels to train a UNet model in a weakly-supervised manner. We experiment with different prompt types on SAM and find that the bounding box prompt is a simple yet effective method for generating pseudo labels. This method allows us to develop a weakly-supervised model that performs comparably to a fully supervised model.

cs.CV↗

arXiv2024

Inverse Problems with Diffusion Models: A MAP Estimation Perspective

Inverse problems have many applications in science and engineering. In Computer vision, several image restoration tasks such as inpainting, deblurring, and super-resolution can be formally modeled as inverse problems. Recently, methods have been developed for solving inverse problems that only leverage a pre-trained unconditional diffusion model and do not require additional task-specific training. In such methods, however, the inherent intractability of determining the conditional score function during the reverse diffusion process poses a real challenge, leaving the methods to settle with an approximation instead, which affects their performance in practice. Here, we propose a MAP estimation framework to model the reverse conditional generation process of a continuous time diffusion model as an optimization process of the underlying MAP objective, whose gradient term is tractable. In theory, the proposed framework can be applied to solve general inverse problems using gradient-based optimization methods. However, given the highly non-convex nature of the loss objective, finding a perfect gradient-based optimization algorithm can be quite challenging, nevertheless, our framework offers several potential research directions. We use our proposed formulation to develop empirically effective algorithms for image restoration. We validate our proposed algorithms with extensive experiments over multiple datasets across several restoration tasks.

cs.CV↗

arXiv2024

Indirectly Parameterized Concrete Autoencoders

Feature selection is a crucial task in settings where data is high-dimensional or acquiring the full set of features is costly. Recent developments in neural network-based embedded feature selection show promising results across a wide range of applications. Concrete Autoencoders (CAEs), considered state-of-the-art in embedded feature selection, may struggle to achieve stable joint optimization, hurting their training time and generalization. In this work, we identify that this instability is correlated with the CAE learning duplicate selections. To remedy this, we propose a simple and effective improvement: Indirectly Parameterized CAEs (IP-CAEs). IP-CAEs learn an embedding and a mapping from it to the Gumbel-Softmax distributions' parameters. Despite being simple to implement, IP-CAE exhibits significant and consistent improvements over CAE in both generalization and training time across several datasets for reconstruction and classification. Unlike CAE, IP-CAE effectively leverages non-linear relationships and does not require retraining the jointly optimized decoder. Furthermore, our approach is, in principle, generalizable to Gumbel-Softmax distributions beyond feature selection.

cs.LG↗

arXiv2024

Revisiting Score Function Estimators for $k$-Subset Sampling

Are score function estimators an underestimated approach to learning with $k$-subset sampling? Sampling $k$-subsets is a fundamental operation in many machine learning tasks that is not amenable to differentiable parametrization, impeding gradient-based optimization. Prior work has focused on relaxed sampling or pathwise gradient estimators. Inspired by the success of score function estimators in variational inference and reinforcement learning, we revisit them within the context of $k$-subset sampling. Specifically, we demonstrate how to efficiently compute the $k$-subset distribution's score function using a discrete Fourier transform, and reduce the estimator's variance with control variates. The resulting estimator provides both exact samples and unbiased gradient estimates while also applying to non-differentiable downstream models, unlike existing methods. Experiments in feature selection show results competitive with current methods, despite weaker assumptions.

cs.LG↗

arXiv2024

Continuous Urban Change Detection from Satellite Image Time Series with Temporal Feature Refinement and Multi-Task Integration

Urbanization advances at unprecedented rates, leading to negative environmental and societal impacts. Remote sensing can help mitigate these effects by supporting sustainable development strategies with accurate information on urban growth. Deep learning-based methods have achieved promising urban change detection results from optical satellite image pairs using convolutional neural networks (ConvNets), transformers, and a multi-task learning setup. However, bi-temporal methods are limited for continuous urban change detection, i.e., the detection of changes in consecutive image pairs of satellite image time series (SITS), as they fail to fully exploit multi-temporal data (> 2 images). Existing multi-temporal change detection methods, on the other hand, collapse the temporal dimension, restricting their ability to capture continuous urban changes. Additionally, multi-task learning methods lack integration approaches that combine change and segmentation outputs. To address these challenges, we propose a continuous urban change detection framework incorporating two key modules. The temporal feature refinement (TFR) module employs self-attention to improve ConvNet-based multi-temporal building representations. The temporal dimension is preserved in the TFR module, enabling the detection of continuous changes. The multi-task integration (MTI) module utilizes Markov networks to find an optimal building map time series based on segmentation and dense change outputs. The proposed framework effectively identifies urban changes based on high-resolution SITS acquired by the PlanetScope constellation (F1 score 0.551), Gaofen-2 (F1 score 0.440), and WorldView-2 (F1 score 0.543). Moreover, our experiments on three challenging datasets demonstrate the effectiveness of the proposed framework compared to bi-temporal and multi-temporal urban change detection and segmentation methods.

cs.CV↗

arXiv2024

Decoding complexity: how machine learning is redefining scientific discovery

As modern scientific instruments generate vast amounts of data and the volume of information in the scientific literature continues to grow, machine learning (ML) has become an essential tool for organising, analysing, and interpreting these complex datasets. This paper explores the transformative role of ML in accelerating breakthroughs across a range of scientific disciplines. By presenting key examples -- such as brain mapping and exoplanet detection -- we demonstrate how ML is reshaping scientific research. We also explore different scenarios where different levels of knowledge of the underlying phenomenon are available, identifying strategies to overcome limitations and unlock the full potential of ML. Despite its advances, the growing reliance on ML poses challenges for research applications and rigorous validation of discoveries. We argue that even with these challenges, ML is poised to disrupt traditional methodologies and advance the boundaries of knowledge by enabling researchers to tackle increasingly complex problems. Thus, the scientific community can move beyond the necessary traditional oversimplifications to embrace the full complexity of natural systems, ultimately paving the way for interdisciplinary breakthroughs and innovative solutions to humanity's most pressing challenges.

cs.LG↗