Publications associées à Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Publications associées (57)

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

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

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

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

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

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

A Study on Quantum Graph Neural Networks Applied to Molecular Physics

Su Yeon Chang

This paper introduces a novel architecture for Quantum Graph Neural Networks, which is significantly different from previous approaches found in the literature. The proposed approach produces similar outcomes with respect to previous models but with fewer ...

IOP Publishing Ltd2025

Extensions of Peer Prediction Incentive Mechanisms

Adam Julian Richardson

As large, data-driven artificial intelligence models become ubiquitous, guaranteeing high data quality is imperative for constructing models. Crowdsourcing, community sensing, and data filtering have long been the standard approaches to guaranteeing or imp ...

EPFL2024

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

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger, Sophia Kathryn Johnson

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

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

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

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

Reduced Training Data for Laser Ultrasound Signal Interpretation by Neural Networks

Romain Christophe Rémy Fleury, Janez Rus

The performance of machine learning algorithms is conditioned by the availability of training datasets, which is especially true for the field of nondestructive evaluation. Here we propose one reconfigurable specimen instead of numerous reference specimens ...

2024

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

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

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

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

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

Few-shot Learning for Efficient and Effective Machine Learning Model Adaptation

Arnout Jan J Devos

Machine learning (ML) enables artificial intelligent (AI) agents to learn autonomously from data obtained from their environment to perform tasks. Modern ML systems have proven to be extremely effective, reaching or even exceeding human intelligence. Altho ...

EPFL2024

Adapting Fine-Grained Cross-View Localization to Areas Without Fine Ground Truth

Zimin Xia

Given a ground-level query image and a geo-referenced aerial image that covers the query’s local surroundings, fine-grained cross-view localization aims to estimate the location of the ground camera inside the aerial image. Recent works have focused on dev ...

Springer Science and Business Media Deutschland GmbH2025