arXiv subjects

Mohammad Golbabaee

Publications and source records attributed to Mohammad Golbabaee.

At least 19 recordsLinked to original sources

arXiv2026

Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties

Here, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimental nuclear magnetic resonance (NMR) spectroscopic information. It comprises three interconnected stages: a one-shot model that predicts bond connectivity between atoms; a structure-correction stage that corrects the predicted structures by removing uncertain bonds and iteratively reassigning them; noise-augmented multi-shot prediction, generating an ensemble of candidate structures, which are ranked to identify the best-fit structure. By integrating a range of $^{1}$H and $^{13}$C NMR data, including two-dimensional (2D) experiments such as COSY, HSQC, and HMBC, the inverse-IMPRESSION platform correctly identifies the structures of 77.8% of molecules with up to 30 heavy atoms (H, C, N, O and F) using simulated NMR data, and 10 of 19 (53%) molecules using experimental NMR data. The experimental structures solved have molecular weights of up to 480 Da and are representative of the complex structures in synthetic and natural products that routinely challenge chemists. The inverse-IMPRESSION framework thus provides the first effective approach for automated molecular structure elucidation using graph-based machine learning on experimental data.

physics.chem-ph↗

arXiv2026

Importance-Aware Scheduling for High-Dimensional Hyperparameter Optimization

Hyperparameter Optimization (HPO) is essential for building high-performing ML/DL models, yet conventional optimizers often struggle in high-dimensional spaces where evaluations are costly and progress is diluted across many low-impact variables. We propose Greedy Importance First (GIF), an importance-aware scheduling strategy that uses a small-sample warm start to estimate hyperparameter importance, forms importance-based groups, allocates trials proportionally, and retains a full-space fallback. We evaluate GIF under fixed evaluation budgets on five anisotropic analytic functions, Bayesmark, and NAS-Bench-301. On the higher-dimensional benchmarks, GIF reaches better incumbents with faster convergence than TPE, BOHB, Random Search, and Sequential Grouping. On Bayesmark, where the effective dimensionality is smaller, GIF remains competitive but the margins are smaller. Ablation studies show that importance estimation, proportional allocation, and the fallback step all contribute to the gains. We also verify that the HIA component recovers the intended anisotropy on the analytic benchmarks. These results suggest that GIF is a simple and plug-compatible way to improve sample efficiency in high-dimensional HPO.

cs.LG↗

arXiv2026

MRI2Qmap: multi-parametric quantitative mapping with MRI-driven denoising priors

Magnetic Resonance Fingerprinting (MRF) and other highly accelerated transient-state parameter mapping techniques enable simultaneous quantification of multiple tissue properties, but often suffer from aliasing artifacts due to compressed sampling. Incorporating spatial image priors can mitigate these artifacts, and deep learning has shown strong potential when large training datasets are available. However, extending this paradigm to MRF-type sequences remains challenging due to the scarcity of quantitative imaging data for training. Can this limitation be overcome by leveraging sources of training data from clinically-routine weighted MRI images? To this end, we introduce MRI2Qmap, a plug-and-play quantitative reconstruction framework that integrates the physical acquisition model with priors learned from deep denoising autoencoders pretrained on large multimodal weighted-MRI datasets. MRI2Qmap demonstrates that spatial-domain structural priors learned from independently acquired datasets of routine weighted-MRI images can be effectively used for quantitative MRI reconstruction. The proposed method is validated on highly accelerated 3D whole-brain MRF data from both in-vivo and simulated acquisitions, achieving competitive or superior performance relative to existing baselines without requiring ground-truth quantitative imaging data for training. By decoupling quantitative reconstruction from the need for ground-truth MRF training data, this framework points toward a scalable paradigm for quantitative MRI that can capitalize on the large and growing repositories of routine clinical MRI.

physics.med-ph↗

arXiv2025

Physics informed guided diffusion for accelerated multi-parametric MRI reconstruction

We introduce MRF-DiPh, a novel physics informed denoising diffusion approach for multiparametric tissue mapping from highly accelerated, transient-state quantitative MRI acquisitions like Magnetic Resonance Fingerprinting (MRF). Our method is derived from a proximal splitting formulation, incorporating a pretrained denoising diffusion model as an effective image prior to regularize the MRF inverse problem. Further, during reconstruction it simultaneously enforces two key physical constraints: (1) k-space measurement consistency and (2) adherence to the Bloch response model. Numerical experiments on in-vivo brain scans data show that MRF-DiPh outperforms deep learning and compressed sensing MRF baselines, providing more accurate parameter maps while better preserving measurement fidelity and physical model consistency-critical for solving reliably inverse problems in medical imaging.

eess.IV↗

arXiv2025

Grouped Sequential Optimization Strategy -- the Application of Hyperparameter Importance Assessment in Deep Learning

Hyperparameter optimization (HPO) is a critical component of machine learning pipelines, significantly affecting model robustness, stability, and generalization. However, HPO is often a time-consuming and computationally intensive task. Traditional HPO methods, such as grid search and random search, often suffer from inefficiency. Bayesian optimization, while more efficient, still struggles with high-dimensional search spaces. In this paper, we contribute to the field by exploring how insights gained from hyperparameter importance assessment (HIA) can be leveraged to accelerate HPO, reducing both time and computational resources. Building on prior work that quantified hyperparameter importance by evaluating 10 hyperparameters on CNNs using 10 common image classification datasets, we implement a novel HPO strategy called 'Sequential Grouping.' That prior work assessed the importance weights of the investigated hyperparameters based on their influence on model performance, providing valuable insights that we leverage to optimize our HPO process. Our experiments, validated across six additional image classification datasets, demonstrate that incorporating hyperparameter importance assessment (HIA) can significantly accelerate HPO without compromising model performance, reducing optimization time by an average of 31.9\% compared to the conventional simultaneous strategy.

cs.LG↗

arXiv2024

Denoising Diffusion Probabilistic Models for Magnetic Resonance Fingerprinting

Magnetic Resonance Fingerprinting (MRF) is a time-efficient approach to quantitative MRI, enabling the mapping of multiple tissue properties from a single, accelerated scan. However, achieving accurate reconstructions remains challenging, particularly in highly accelerated and undersampled acquisitions, which are crucial for reducing scan times. While deep learning techniques have advanced image reconstruction, the recent introduction of diffusion models offers new possibilities for imaging tasks, though their application in the medical field is still emerging. Notably, diffusion models have not yet been explored for the MRF problem. In this work, we propose for the first time a conditional diffusion probabilistic model for MRF image reconstruction. Qualitative and quantitative comparisons on in-vivo brain scan data demonstrate that the proposed approach can outperform established deep learning and compressed sensing algorithms for MRF reconstruction. Extensive ablation studies also explore strategies to improve computational efficiency of our approach.

eess.IV↗

arXiv2024

Efficient Hyperparameter Importance Assessment for CNNs

Hyperparameter selection is an essential aspect of the machine learning pipeline, profoundly impacting models' robustness, stability, and generalization capabilities. Given the complex hyperparameter spaces associated with Neural Networks and the constraints of computational resources and time, optimizing all hyperparameters becomes impractical. In this context, leveraging hyperparameter importance assessment (HIA) can provide valuable guidance by narrowing down the search space. This enables machine learning practitioners to focus their optimization efforts on the hyperparameters with the most significant impact on model performance while conserving time and resources. This paper aims to quantify the importance weights of some hyperparameters in Convolutional Neural Networks (CNNs) with an algorithm called N-RReliefF, laying the groundwork for applying HIA methodologies in the Deep Learning field. We conduct an extensive study by training over ten thousand CNN models across ten popular image classification datasets, thereby acquiring a comprehensive dataset containing hyperparameter configuration instances and their corresponding performance metrics. It is demonstrated that among the investigated hyperparameters, the top five important hyperparameters of the CNN model are the number of convolutional layers, learning rate, dropout rate, optimizer and epoch.

cs.LG↗

arXiv2024

StoDIP: Efficient 3D MRF image reconstruction with deep image priors and stochastic iterations

Magnetic Resonance Fingerprinting (MRF) is a time-efficient approach to quantitative MRI for multiparametric tissue mapping. The reconstruction of quantitative maps requires tailored algorithms for removing aliasing artefacts from the compressed sampled MRF acquisitions. Within approaches found in the literature, many focus solely on two-dimensional (2D) image reconstruction, neglecting the extension to volumetric (3D) scans despite their higher relevance and clinical value. A reason for this is that transitioning to 3D imaging without appropriate mitigations presents significant challenges, including increased computational cost and storage requirements, and the need for large amount of ground-truth (artefact-free) data for training. To address these issues, we introduce StoDIP, a new algorithm that extends the ground-truth-free Deep Image Prior (DIP) reconstruction to 3D MRF imaging. StoDIP employs memory-efficient stochastic updates across the multicoil MRF data, a carefully selected neural network architecture, as well as faster nonuniform FFT (NUFFT) transformations. This enables a faster convergence compared against a conventional DIP implementation without these features. Tested on a dataset of whole-brain scans from healthy volunteers, StoDIP demonstrated superior performance over the ground-truth-free reconstruction baselines, both quantitatively and qualitatively.

eess.IV↗

arXiv2024

Deep Image Priors for Magnetic Resonance Fingerprinting with pretrained Bloch-consistent denoising autoencoders

The estimation of multi-parametric quantitative maps from Magnetic Resonance Fingerprinting (MRF) compressed sampled acquisitions, albeit successful, remains a challenge due to the high underspampling rate and artifacts naturally occuring during image reconstruction. Whilst state-of-the-art DL methods can successfully address the task, to fully exploit their capabilities they often require training on a paired dataset, in an area where ground truth is seldom available. In this work, we propose a method that combines a deep image prior (DIP) module that, without ground truth and in conjunction with a Bloch consistency enforcing autoencoder, can tackle the problem, resulting in a method faster and of equivalent or better accuracy than DIP-MRF.

eess.IV↗

arXiv2024

Greedy Learning to Optimize with Convergence Guarantees

Learning to optimize (L2O) is an approach that leverages training data to accelerate the solution of optimization problems. Many approaches use unrolling to parametrize the update step and learn optimal parameters. This requires choosing an unroll length in advance and typically incurs memory costs that grow with the number of unrolled iterations. Moreover, learned optimizers often lack convergence guarantees. We propose a greedy L2O framework that learns iteration-dependent parameters sequentially, by minimizing the average objective value after one additional optimization step. This converts the finite-unroll training problem into a sequence of one-step learning problems, allowing training to proceed until a stopping criterion is met while maintaining constant device-memory requirements with respect to the number of training iterations. We apply this framework to a preconditioned variant of Polyak's heavy-ball method, using several parameterizations of the learned preconditioners, including a convolutional parameterization for imaging problems. For linear parameterizations, the greedy learning subproblem is convex whenever the training objectives are convex, and admits closed-form solutions for least-squares objectives. We prove convergence in the training set even when the preconditioners are not necessarily symmetric nor positive definite. Convergence on a class of unseen functions is also obtained under certain assumptions. We test our learned algorithms on two inverse problems, image deblurring and Computed Tomography, on which learned convolutional preconditioners demonstrate improved empirical performance over classical optimization algorithms such as Nesterov's Accelerated Gradient Method and the quasi-Newton method L-BFGS.

math.OC↗

arXiv2023

Performance of data-driven inner speech decoding with same-task EEG-fMRI data fusion and bimodal models

Decoding inner speech from the brain signal via hybridisation of fMRI and EEG data is explored to investigate the performance benefits over unimodal models. Two different bimodal fusion approaches are examined: concatenation of probability vectors output from unimodal fMRI and EEG machine learning models, and data fusion with feature engineering. Same task inner speech data are recorded from four participants, and different processing strategies are compared and contrasted to previously-employed hybridisation methods. Data across participants are discovered to encode different underlying structures, which results in varying decoding performances between subject-dependent fusion models. Decoding performance is demonstrated as improved when pursuing bimodal fMRI-EEG fusion strategies, if the data show underlying structure.

cs.LG↗

arXiv2022

Nonlinear Equivariant Imaging: Learning Multi-Parametric Tissue Mapping without Ground Truth for Compressive Quantitative MRI

Current state-of-the-art reconstruction for quantitative tissue maps from fast, compressive, Magnetic Resonance Fingerprinting (MRF), use supervised deep learning, with the drawback of requiring high-fidelity ground truth tissue map training data which is limited. This paper proposes NonLinear Equivariant Imaging (NLEI), a self-supervised learning approach to eliminate the need for ground truth for deep MRF image reconstruction. NLEI extends the recent Equivariant Imaging framework to nonlinear inverse problems such as MRF. Only fast, compressed-sampled MRF scans are used for training. NLEI learns tissue mapping using spatiotemporal priors: spatial priors are obtained from the invariance of MRF data to a group of geometric image transformations, while temporal priors are obtained from a nonlinear Bloch response model approximated by a pre-trained neural network. Tested retrospectively on two acquisition settings, we observe that NLEI (self-supervised learning) closely approaches the performance of supervised learning, despite not using ground truth during training.

eess.IV↗

arXiv2022

A Plug-and-Play Approach to Multiparametric Quantitative MRI: Image Reconstruction using Pre-Trained Deep Denoisers

Current spatiotemporal deep learning approaches to Magnetic Resonance Fingerprinting (MRF) build artefact-removal models customised to a particular k-space subsampling pattern which is used for fast (compressed) acquisition. This may not be useful when the acquisition process is unknown during training of the deep learning model and/or changes during testing time. This paper proposes an iterative deep learning plug-and-play reconstruction approach to MRF which is adaptive to the forward acquisition process. Spatiotemporal image priors are learned by an image denoiser i.e. a Convolutional Neural Network (CNN), trained to remove generic white gaussian noise (not a particular subsampling artefact) from data. This CNN denoiser is then used as a data-driven shrinkage operator within the iterative reconstruction algorithm. This algorithm with the same denoiser model is then tested on two simulated acquisition processes with distinct subsampling patterns. The results show consistent de-aliasing performance against both acquisition schemes and accurate mapping of tissues' quantitative bio-properties. Software available: https://github.com/ketanfatania/QMRI-PnP-Recon-POC

eess.IV↗

arXiv2022

Deep Unrolling for Magnetic Resonance Fingerprinting

Magnetic Resonance Fingerprinting (MRF) has emerged as a promising quantitative MR imaging approach. Deep learning methods have been proposed for MRF and demonstrated improved performance over classical compressed sensing algorithms. However many of these end-to-end models are physics-free, while consistency of the predictions with respect to the physical forward model is crucial for reliably solving inverse problems. To address this, recently [1] proposed a proximal gradient descent framework that directly incorporates the forward acquisition and Bloch dynamic models within an unrolled learning mechanism. However, [1] only evaluated the unrolled model on synthetic data using Cartesian sampling trajectories. In this paper, as a complementary to [1], we investigate other choices of encoders to build the proximal neural network, and evaluate the deep unrolling algorithm on real accelerated MRF scans with non-Cartesian k-space sampling trajectories.

eess.IV↗

arXiv2021

A temporal multiscale approach for MR Fingerprinting

Quantitative MRI (qMRI) is becoming increasingly important for research and clinical applications, however, state-of-the-art reconstruction methods for qMRI are computationally prohibitive. We propose a temporal multiscale approach to reduce computation times in qMRI. Instead of computing exact gradients of the qMRI likelihood, we propose a novel approximation relying on the temporal smoothness of the data. These gradients are then used in a coarse-to-fine (C2F) approach, for example using coordinate descent. The C2F approach was also found to improve the accuracy of solutions, compared to similar methods where no multiscaling was used.

math.OC↗

arXiv2020

An off-the-grid approach to multi-compartment magnetic resonance fingerprinting

We propose a novel numerical approach to separate multiple tissue compartments in image voxels and to estimate quantitatively their nuclear magnetic resonance (NMR) properties and mixture fractions, given magnetic resonance fingerprinting (MRF) measurements. The number of tissues, their types or quantitative properties are not a-priori known, but the image is assumed to be composed of sparse compartments with linearly mixed Bloch magnetisation responses within voxels. Fine-grid discretisation of the multi-dimensional NMR properties creates large and highly coherent MRF dictionaries that can challenge scalability and precision of the numerical methods for (discrete) sparse approximation. To overcome these issues, we propose an off-the-grid approach equipped with an extended notion of the sparse group lasso regularisation for sparse approximation using continuous (non-discretised) Bloch response models. Further, the nonlinear and non-analytical Bloch responses are approximated by a neural network, enabling efficient back-propagation of the gradients through the proposed algorithm. Tested on simulated and in-vivo healthy brain MRF data, we demonstrate effectiveness of the proposed scheme compared to the baseline multicompartment MRF methods.

cs.CV↗

arXiv2020

Compressive MR Fingerprinting reconstruction with Neural Proximal Gradient iterations

Consistency of the predictions with respect to the physical forward model is pivotal for reliably solving inverse problems. This consistency is mostly un-controlled in the current end-to-end deep learning methodologies proposed for the Magnetic Resonance Fingerprinting (MRF) problem. To address this, we propose ProxNet, a learned proximal gradient descent framework that directly incorporates the forward acquisition and Bloch dynamic models within a recurrent learning mechanism. The ProxNet adopts a compact neural proximal model for de-aliasing and quantitative inference, that can be flexibly trained on scarce MRF training datasets. Our numerical experiments show that the ProxNet can achieve a superior quantitative inference accuracy, much smaller storage requirement, and a comparable runtime to the recent deep learning MRF baselines, while being much faster than the dictionary matching schemes. Code has been released at https://github.com/edongdongchen/PGD-Net.

eess.IV↗

arXiv2020

Rapid three-dimensional multiparametric MRI with quantitative transient-state imaging

Novel methods for quantitative, transient-state multiparametric imaging are increasingly being demonstrated for assessment of disease and treatment efficacy. Here, we build on these by assessing the most common Non-Cartesian readout trajectories (2D/3D radials and spirals), demonstrating efficient anti-aliasing with a k-space view-sharing technique, and proposing novel methods for parameter inference with neural networks that incorporate the estimation of proton density. Our results show good agreement with gold standard and phantom references for all readout trajectories at 1.5T and 3T. Parameters inferred with the neural network were within 6.58% difference from the parameters inferred with a high-resolution dictionary. Concordance correlation coefficients were above 0.92 and the normalized root mean squared error ranged between 4.2% - 12.7% with respect to gold-standard phantom references for T1 and T2. In vivo acquisitions demonstrate sub-millimetric isotropic resolution in under five minutes with reconstruction and inference times < 7 minutes. Our 3D quantitative transient-state imaging approach could enable high-resolution multiparametric tissue quantification within clinically acceptable acquisition and reconstruction times.

physics.med-ph↗