arXiv subjects

Ali Hariri

Publications and source records attributed to Ali Hariri.

6 recordsLinked to original sources

arXiv2026

Geometry-Induced Diffusion on Graphs: A Learnable Weighted Laplacian for Spectral GNNs

Long-range graph tasks are challenging for Graph Neural Networks (GNNs): global mechanisms such as attention or rewiring schemes can be computationally expensive, while deep local propagation is prone to vanishing gradients, oversmoothing, and oversquashing. The introduced mu-ChebNet architecture is a simple spectral GNN that learns a node-wise weight function mu before applying ChebNet-style filters. The learned weighting mu induces a modified graph Laplacian which effectively changes the propagation geometry without altering the graph topology. This task-dependent geometry promotes preferred routes for information propagation, thereby helping long-range signals avoid highly contractive bottlenecks, and obviating the need for repeated layer stacking. In practice, we replace the fixed graph Laplacian L by a learned operator L_mu, keeping the proposed mu-ChebNet architecture lightweight while making propagation task-adaptive. Furthermore, we provide a spectral analysis demonstrating how mu modulates propagation dynamics, and empirically observe improved performance on both synthetic long-range reasoning tasks and real-world graph benchmarks. The learned weight function is not only interpretable, but also offers a lightweight alternative to attention and rewiring for adaptive graph propagation.

cs.LG↗

arXiv2025

Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings

Generating diverse, all-atom conformational ensembles of dynamic proteins such as G-protein-coupled receptors (GPCRs) is critical for understanding their function, yet most generative models simplify atomic detail or ignore conformational diversity altogether. We present latent diffusion for full protein generation (LD-FPG), a framework that constructs complete all-atom protein structures, including every side-chain heavy atom, directly from molecular dynamics (MD) trajectories. LD-FPG employs a Chebyshev graph neural network (ChebNet) to obtain low-dimensional latent embeddings of protein conformations, which are processed using three pooling strategies: blind, sequential and residue-based. A diffusion model trained on these latent representations generates new samples that a decoder, optionally regularized by dihedral-angle losses, maps back to Cartesian coordinates. Using D2R-MD, a 2-microsecond MD trajectory (12 000 frames) of the human dopamine D2 receptor in a membrane environment, the sequential and residue-based pooling strategy reproduces the reference ensemble with high structural fidelity (all-atom lDDT of approximately 0.7; C-alpha-lDDT of approximately 0.8) and recovers backbone and side-chain dihedral-angle distributions with a Jensen-Shannon divergence of less than 0.03 compared to the MD data. LD-FPG thereby offers a practical route to system-specific, all-atom ensemble generation for large proteins, providing a promising tool for structure-based therapeutic design on complex, dynamic targets. The D2R-MD dataset and our implementation are freely available to facilitate further research.

q-bio.BM↗

arXiv2025

Return of ChebNet: Understanding and Improving an Overlooked GNN on Long Range Tasks

ChebNet, one of the earliest spectral GNNs, has largely been overshadowed by Message Passing Neural Networks (MPNNs), which gained popularity for their simplicity and effectiveness in capturing local graph structure. Despite their success, MPNNs are limited in their ability to capture long-range dependencies between nodes. This has led researchers to adapt MPNNs through rewiring or make use of Graph Transformers, which compromises the computational efficiency that characterized early spatial message-passing architectures, and typically disregards the graph structure. Almost a decade after its original introduction, we revisit ChebNet to shed light on its ability to model distant node interactions. We find that out-of-box, ChebNet already shows competitive advantages relative to classical MPNNs and GTs on long-range benchmarks, while maintaining good scalability properties for high-order polynomials. However, we uncover that this polynomial expansion leads ChebNet to an unstable regime during training. To address this limitation, we cast ChebNet as a stable and non-dissipative dynamical system, which we coin Stable-ChebNet. Our Stable-ChebNet model allows for stable information propagation, and has controllable dynamics which do not require the use of eigendecompositions, positional encodings, or graph rewiring. Across several benchmarks, Stable-ChebNet achieves near state-of-the-art performance.

cs.LG↗

arXiv2021

Graph Generative Models for Fast Detector Simulations in High Energy Physics

Accurate and fast simulation of particle physics processes is crucial for the high-energy physics community. Simulating particle interactions with detectors is both time consuming and computationally expensive. With the proton-proton collision energy of 13 TeV, the Large Hadron Collider is uniquely positioned to detect and measure the rare phenomena that can shape our knowledge of new interactions. The High-Luminosity Large Hadron Collider (HL-LHC) upgrade will put a significant strain on the computing infrastructure due to increased event rate and levels of pile-up. Simulation of high-energy physics collisions needs to be significantly faster without sacrificing the physics accuracy. Machine learning approaches can offer faster solutions, while maintaining a high level of fidelity. We discuss a graph generative model that provides effective reconstruction of LHC events, paving the way for full detector level fast simulation for HL-LHC.

hep-ex↗

arXiv2020

Deep Learning Improves Contrast in Low-Fluence Photoacoustic Imaging

Low fluence illumination sources can facilitate clinical transition of photoacoustic imaging because they are rugged, portable, affordable, and safe. However, these sources also decrease image quality due to their low fluence. Here, we propose a denoising method using a multi-level wavelet-convolutional neural network to map low fluence illumination source images to its corresponding high fluence excitation map. Quantitative and qualitative results show a significant potential to remove the background noise and preserve the structures of target. Substantial improvements up to 2.20, 2.25, and 4.3-fold for PSNR, SSIM, and CNR metrics were observed, respectively. We also observed enhanced contrast (up to 1.76-fold) in an in vivo application using our proposed methods. We suggest that this tool can improve the value of such sources in photoacoustic imaging.

eess.IV↗

arXiv2018

Low Temperature-Mediated Enhancement of Photoacoustic Imaging Depth

We study the temperature dependence of the underlying mechanisms related to the signal strength and imaging depth in photoacoustic imaging. The presented theoretical and experimental results indicate that imaging depth can be improved by lowering the temperature of the intermediate medium that the laser passes through to reach the imaging target. We discuss the temperature dependency of optical and acoustic properties of the intermediate medium and their changes due to cooling. We demonstrate that the SNR improvement of the photoacoustic signal is mainly due to the reduction of Grüneisen parameter of the intermediate medium which leads to a lower level of background noise. These findings may open new possibilities toward the application of biomedical laser refrigeration.

physics.optics↗