Publications related to Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

Related publications (22)

Masked Diffusion Strategy for Privacy-Preserving Distributed Learning

To protect both local gradients and estimated parameters in distributed learning, this paper introduces a masked diffusion (MD) strategy, leading to two algorithms: the MD stochastic gradient (MD-SG) and the MD primal-dual stochastic gradient (MPD-SG). The ...

2025

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

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

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

Reconfigurable Haptic Feedback: Comprehensive Design and Control Framework

Jamie Paik, Serhat Demirtas

Haptic interfaces enhance the virtual reality experience by emulating real‐world touch‐based interactions and delivering tactile feedback, while also supporting rehabilitation through interactive systems that speed up recovery. However, current haptic tech ...

Wiley2025

Walking on the Edge: Brain Connectivity Changes in Response to Virtual Height Challenges

Mohamed Bouri

Virtual reality (VR) environments simulating height offer a unique platform to investigate neural adaptations to emotionally salient contexts during locomotion. These simulations allow for controlled analysis of motor‐cognitive interactions under perceived ...

Wiley2025

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

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

A PAC-Bayesian Framework for Optimal Control with Stability Guarantees

Mahrokh Ghoddousiboroujeni, Giancarlo Ferrari Trecate, Clara Lucía Galimberti

Stochastic Nonlinear Optimal Control (SNOC) involves minimizing a cost function that averages out the random uncertainties affecting the dynamics of nonlinear systems. For tractability reasons, this problem is typically addressed by minimizing an empirical ...

IEEE2024

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

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

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

Predicting and optimizing syngas production from fluidized bed biomass gasifiers: A machine learning approach

Zezhong Li

Biomass gasification is one of the primary thermal conversion processes where fluidized bed reactors are often used to produce syngas with low heating values. However, there has not yet been an effective model to predict gasification yield with broad appli ...

2023

Overcoming the Domain Gap in Neural Action Representations

Pascal Fua, Pavan P Ramdya, Semih Günel, Sina Honari, Florian Aymanns

Relating behavior to brain activity in animals is a fundamental goal in neuroscience, with practical applications in building robust brain-machine interfaces. However, the domain gap between individuals is a major issue that prevents the training of genera ...

SPRINGER2022

The dynamics of representation learning in shallow, non-linear autoencoders

Maria Refinetti

Autoencoders are the simplest neural network for unsupervised learning, and thus an ideal framework for studying feature learning. While a detailed understanding of the dynamics of linear autoencoders has recently been obtained, the study of non-linear aut ...

JMLR-JOURNAL MACHINE LEARNING RESEARCH2022

UQGAN: A Unified Model for Uncertainty Quantification of Deep Classifiers trained via Conditional GANs

Matthias Rottmann

We present an approach to quantifying both aleatoric and epistemic uncertainty for deep neural networks in image classification, based on generative adversarial networks (GANs). While most works in the literature that use GANs to generate out-of-distributi ...

2022

Physics-based representations for machine learning properties of chemical reactions

Anne-Clémence Corminboeuf, Matthew Wodrich, Alberto Fabrizio, Puck Elisabeth van Gerwen

Physics-based representations constructed using only atomic positions and nuclear charges (also known as quantum machine learning, QML) allow for the reliable and efficient inference of molecular properties from training data. Chemistry is a science rooted ...

2022

Self-supervised Learning of Inter-label Geometric Relationships for Gleason Grade Segmentation

Seyedbehzad Bozorgtabar

Segmentation of Prostate Cancer (PCa) tissues from Gleason graded histopathology images is vital for accurate diagnosis. Although deep learning (DL) based segmentation methods achieve state-of-the-art accuracy, they rely on large datasets with manual annot ...

Springer International Publishing2021

How isotropic kernels perform on simple invariants

Matthieu Wyart, Stefano Spigler, Jonas Paccolat

We investigate how the training curve of isotropic kernel methods depends on the symmetry of the task to be learned, in several settings. (i) We consider a regression task, where the target function is a Gaussian random field that depends only on d(paralle ...

IOP PUBLISHING LTD2021

Hand-Object Interaction: From Human Demonstrations to Robot Manipulation

Aude Billard

Human-object interaction is of great relevance for robots to operate in human environments. However, state-of-the-art robotic hands are far from replicating humans skills. It is, therefore, essential to study how humans use their hands to develop similar r ...

FRONTIERS MEDIA SA2021