Publications related to Physics-based representations for machine learning properties of chemical reactions

Related publications (15)

Non-equilibrium control of biomolecular condensates

Biomolecular condensates are cellular organelles without a membrane, which have come into the scientific focus about 15 years ago. They are made from a mix of proteins and RNAs. It is hypothesized that they maintain their shape and function through liquid- ...

EPFL2025

Surface distributions and vertical profiles of trace gases (CO, O3, NO, NO2) in the Arctic wintertime boundary layer using low-cost sensors during ALPACA-2022

Julia Schmale, Andrea Baccarini, Roman Pohorsky

Electrochemical gas sensors (EGSs) have been used to measure the surface distributions and vertical profiles of trace gases in the wintertime Arctic boundary layer during the Alaskan Layered Pollution and Chemical Analysis (ALPACA) field experiment in Fair ...

COPERNICUS GESELLSCHAFT MBH2025

Ion Sieving in Two-Dimensional Membranes from First Principles

Nicola Marzari, Nicéphore Arthur François Bonnet

A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated explicitly with machi ...

2025

TumblerBots: Tumbling Robotic sensors for Minimally-invasive Benthic Monitoring

Fabian Wiesemüller, Mirko Kovac

Robotic systems show significant promise for water environmental sensing applications such as water quality monitoring, pollution mapping and biodiversity data collection. Conventional deployment methods often disrupt fragile ecosystems, preventing de ...

2025

Euclid: Searches for strong gravitational lenses using convolutional neural nets in Early Release Observations of the Perseus field

Georges Meylan, Benjamin Yvan Alexandre Clement, Olivia Mueller

The Euclid Wide Survey (EWS) is predicted to find approximately 170 000 galaxy-galaxy strong lenses from its lifetime observation of 14 000 deg2 of the sky. Detecting this many lenses by visual inspection with professional astronomers and citizen scientist ...

2025

Learning Hand State Estimation for a Light Exoskeleton

Luca Randazzo

We propose a machine learning-based estimator of the hand state for rehabilitation purposes, using light exoskeletons. These devices are easy to use and useful for delivering domestic and frequent therapies. We build a supervised approach using information ...

Springer Nature2025

Simultaneous Quantification of Multiple Drugs by Machine Learning on Electrochemical Sensors

Sandro Carrara, Lin Du, Tatsunori Matsumoto

Electrochemical devices and systems are significant for the development of therapeutic drug monitoring (TDM) and personalized therapy. However, electrochemical sensors are usually not that much selective. Therefore, innovative machine learning (ML) approac ...

Institute of Electrical and Electronics Engineers Inc.2024

How Two-Layer Neural Networks Learn, One (Giant) Step at a Time

Florent Gérard Krzakala, Bruno Loureiro, Ludovic Théo Stephan, Yatin Dandi, Luca Pesce

For high-dimensional Gaussian data, we investigate theoretically how the features of a two-layer neural network adapt to the structure of the target function through a few large batch gradient descent steps, leading to an improvement in the approximation c ...

2024

Rehabilitation exoskeleton system with bidirectional virtual reality feedback training strategy

Rui Wu

Virtual reality (VR) technology revitalises rehabilitation training by creating rich, interactive virtual rehabilitation scenes and tasks that deeply engage patients. Robotics with immersive VR environments have the potential to significantly enhance the s ...

2024

Euclid preparation XXXIII. Characterization of convolutional neural networks for the identification of galaxy-galaxy strong-lensing events

Frédéric Courbin, Georges Meylan, Georgios Vernardos, Benjamin Yvan Alexandre Clement

Forthcoming imaging surveys will increase the number of known galaxy-scale strong lenses by several orders of magnitude. For this to happen, images of billions of galaxies will have to be inspected to identify potential candidates. In this context, deep-le ...

Edp Sciences S A2024

HyperMixer: An MLP-based Low Cost Alternative to Transformers

Fabio James Fehr, François Fleuret, Arnaud Pannatier, Haolin Chen

Transformer-based architectures are the model of choice for natural language understanding, but they come at a significant cost, as they have quadratic complexity in the input length, require a lot of training data, and can be difficult to tune. In the pur ...

Assoc Computational Linguistics-Acl2023

Enhancing Water Safety in Decentralized Water Reuse Systems With Low-Cost Prussian Blue Amperometric Sensors for Free Chlorine Monitoring

Sandro Carrara, Ata Jedari Golparvar, Francesca Rodino

The challenge of providing sustainable and safe water services in regions lacking centralized water infrastructure can be addressed through the utilization of on-site treatment and reuse of wastewater. However, the widespread implementation of decentralize ...

Ieee-Inst Electrical Electronics Engineers Inc2023

Source identification via contact tracing in the presence of asymptomatic patients

Miguel-Angel Sanchez Ndoye, Patrick Thiran, Gergely Odor

Inferring the source of a diffusion in a large network of agents is a difficult but feasible task, if a few agents act as sensors revealing the time at which they got hit by the diffusion. One of the main limitations of current source identification algori ...

SPRINGERNATURE2023

Spectroscopic fingerprints of iron-coordinated cobalt and iron porphyrin layers on graphene

Francesco Armillotta

Achieving control in the design of monolayer 2D functional catalysts represents a significant challenge. If that challenge is surmounted, coordinated single-metal-atom sites can offer tailored electronic configuration, ligation geometries, chemical activit ...

CELL PRESS2023

On-chip artificial neural network for PET source position reconstruction

Edoardo Charbon, Claudio Bruschini, Emanuele Ripiccini

This work presents the characterization results and methods used to determine the reconstruction of a 22Na point source placed in a coincidence setup. For this purpose, a novel, fully-integrated, reconfigurable feed-forward artificial neural network was im ...

IEEE2023