Publications related to A Study on Quantum Graph Neural Networks Applied to Molecular Physics

Related publications (23)

Machine learning-enabled estimation of cardiac output from peripheral waveforms is independent of blood pressure measurement location in an in silico population

Ramin Mohammadi, Nikolaos Stergiopoulos, Georgios Rovas, Lydia Aslanidou, Sokratis Anagnostopoulos

Monitoring of cardiac output (CO) is a mainstay of hemodynamic management in the acutely or critically ill patient. Invasive determination of CO using thermodilution, albeit regarded as the gold standard, is cumbersome and bears risks inherent to catheteri ...

2025

Retrieval of Surface Solar Radiation through Implicit Albedo Recovery from Temporal Context

Michael Lehning, Devis Tuia, Yael Frischholz

To retrieve Surface Solar Radiation (SSR) from satellite images, a baseline reflectance of the observed ground in clear-sky conditions, also called background reflectance, is necessary to distinguish atmospheric absorption and scattering effects from surfa ...

2025

Combining physics-based and data-driven models: advancing the frontiers of research with scientific machine learning

Alfio Quarteroni

Scientific Machine Learning (SciML) is a recently emerged research field which combines physics-based and data-driven models for the numerical approximation of differential problems. Physics-based models rely on the physical understanding of the problem at ...

2025

Enhancing skin lesion classification: a CNN approach with human baseline comparison

Zaffar Ahmed Shaikh

This study presents an augmented hybrid approach for improving the diagnosis of malignant skin lesions by combining convolutional neural network (CNN) predictions with selective human interventions based on prediction confidence. The algorithm retains high ...

PeerJ2025

t-PiNet: A thermodynamics-informed hierarchical learning for discovering constitutive relations of geomaterials

Konstantinos Karapiperis

More attention has been paid to integrating existing knowledge with data to understand the complex mechanical behaviour of geomaterials, but it incurs scepticism and criticism on its generalizability and robustness. Moreover, a common mistake in current da ...

2025

On the added value of sequential deep learning for the upscaling of evapotranspiration

Devis Tuia

Estimating ecosystem-atmosphere fluxes such as evapotranspiration (ET) in a robust manner and at a global scale remains a challenge. Methods based on machine learning (ML) have shown promising results in achieving such upscaling, providing a complementary ...

2025

Harnessing deep learning to detect bronchiolitis obliterans syndrome from chest CT

Pascal Fua, Michele De Palma, Nahal Mansouri, Jakub Jan Gwizdala

BackgroundBronchiolitis Obliterans Syndrome (BOS), a fibrotic airway disease that may develop after lung transplantation, conventionally relies on pulmonary function tests (PFTs) for diagnosis due to limitations of CT imaging. Deep neural networks (DNNs) h ...

SPRINGERNATURE2025

XLSR-Transducer: Streaming ASR for Self-Supervised Pretrained Models

Juan Pablo Zuluaga Gomez

Self-supervised pretrained models exhibit competitive performance in automatic speech recognition (ASR) on finetuning, even with limited in-domain supervised data. However, popular pretrained models are not suitable for streaming ASR because they are train ...

Institute of Electrical and Electronics Engineers2025

Application of Deep Learning and Geospatial Analysis in Soil Loss Risk in the Moulouya Watershed, Morocco

Jérôme Chenal, Baraka Jean-Claude Munyaka

This study integrates deep learning and geospatial analysis to enhance soil loss estimation in the Moulouya Watershed, a region prone to erosion due to diverse topography and climatic conditions. Traditional models like the Universal Soil Loss Equation (US ...

AIP Publishing2025

Diffusion Stochastic Optimization for Min-Max Problems

Ali H. Sayed, Haoyuan Cai

The optimistic gradient method is useful in addressing minimax optimization problems. Motivated by the observation that the conventional stochastic version suffers from the need for a large batch size on the order of O(ϵ-2) to achieve an ϵ-stationary solut ...

2025

Machine Learning Applications to Conditional Asset Pricing: Attention, CNNs, and Neural Tangent Kernels

Boris Kuznetsov

The first two chapters develop ML-based models that generate conditional SDF estimates efficiently using conditioning information sets, resulting in minimal pricing errors and superior Sharpe ratios compared to traditional conditional asset pricing models. ...

EPFL2025

MetaCap: Meta-learning Priors from Multi-view Imagery for Sparse-View Human Performance Capture and Rendering

Pascal Fua

Faithful human performance capture and free-view rendering from sparse RGB observations is a long-standing problem in Vision and Graphics. The main challenges are the lack of observations and the inherent ambiguities of the setting, e.g. occlusions and dep ...

Springer Science and Business Media Deutschland GmbH2025

Integer Linear Programming for Unsupervised Training Set Selection in Molecular Machine Learning

Anne-Clémence Corminboeuf, Friedrich Eisenbrand, Rubén Laplaza Solanas, Puck Elisabeth van Gerwen, Ksenia Briling, Jan Weinreich, Matthieu Nicolas Haeberle

Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-inspired machine learning (ML) applied to chemistry, we demonstrate the relev ...

IOP Publishing Ltd2025

A Reconfigurable High-Dynamic Range ∆Σ Front-End with Event-Based Decimation for Bandwidth-Efficient Implantable Neural Interfaces

David Atienza Alonso, Giovanni Ansaloni, Pasquale Davide Schiavone, Juan Pablo Sapriza Araujo

As the demand for high channel counts and high-resolution recordings of neural activity continues to grow, the increased power and data rate generated impose hard constraints on the telemetry capabilities of wireless implantable neural interfaces. To addre ...

IEEE2025

Neural Garment Modeling

Ren Li

The digitization of 3D deformable objects remains a significant challenge in computer graphics and vision, particularly in the accurate modeling of garments. Garments exhibit complex shape variability, non-rigid deformations, and frequent self-occlusion, m ...

EPFL2025

Unsupervised Rhythm and Voice Conversion of Dysarthric to Healthy Speech for ASR

Karl El Hajal

Automatic speech recognition (ASR) systems are well known to perform poorly on dysarthric speech. Previous works have addressed this by speaking rate modification to reduce the mismatch with typical speech. Unfortunately, these approaches rely on transcrib ...

Institute of Electrical and Electronics Engineers Inc.2025

The topology of a chaotic attractor in the Kuramoto-Sivashinsky equation

Tobias Schneider, Pierre Beck

The Birman-Williams theorem gives a connection between the collection of unstable periodic orbits (UPOs) contained within a chaotic attractor and the topology of that attractor, for three-dimensional systems. In certain cases, the fractal dimension of a ch ...

2025

Self-Supervised Anomaly Segmentation via Diffusion Models with Dynamic Transformer UNet

Seyedbehzad Bozorgtabar

A robust anomaly detection mechanism should possess the capability to effectively remediate anomalies, restoring them to a healthy state, while preserving essential healthy information. Despite the efficacy of existing generative models in learning the und ...

IEEE2025

Stereo Hand-Object Reconstruction for Human-to-Robot Handover

Andrea Cavallaro

Jointly estimating hand and object shape facilitates the grasping task in human-to-robot handovers. Relying on handcrafted prior knowledge about the geometric structure of the object fails when generalising to unseen objects, and depth sensors fail to dete ...

2025

Directly optimizing for synthesizability in generative molecular design using retrosynthesis models

Philippe Schwaller, Jeff Guo

Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability include heuristics-based metrics or retrosynthesis models which predict a synthetic pathway. By contrast, an explicit approach anchors ...

ROYAL SOC CHEMISTRY2025