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Bayesian Optimization for Chemical Reactions

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Publications associées (30)

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Topics in statistical physics of high-dimensional machine learning

Hugo Chao Cui

In the past few years, Machine Learning (ML) techniques have ushered in a paradigm shift, allowing the harnessing of ever more abundant sources of data to automate complex tasks. The technical workhorse behind these important breakthroughs arguably lies in ...

EPFL2024

COMMUNICATION LOWER BOUNDS AND OPTIMAL ALGORITHMS FOR MULTIPLE TENSOR-TIMES-MATRIX COMPUTATION

Laura Grigori

Multiple tensor-times-matrix (Multi-TTM) is a key computation in algorithms for computing and operating with the Tucker tensor decomposition, which is frequently used in multidimensional data analysis. We establish communication lower bounds that determine ...

Siam Publications2024

A method and system for optimizing design, implantation, and stimulation protocols of electrodes stimulating the nervous system

Silvestro Micera, Simone Romeni

A method for optimizing at least one of a geometry, an implantation procedure, and/or stimulation protocol of one or more electrodes for an electrical stimulation of a target structure in a nervous system of a living being by a computer device, the method ...

2024

On the Generalization of Stochastic Gradient Descent with Momentum

Volkan Cevher, Kimon Antonakopoulos

While momentum-based accelerated variants of stochastic gradient descent (SGD) are widely used when training machine learning models, there is little theoretical understanding on the generalization error of such methods. In this work, we first show that th ...

Microtome Publishing2024

Meta-learning to address diverse Earth observation problems across resolutions

Devis Tuia, Marc Conrad Russwurm, Benjamin Alexander Kellenberger

Earth scientists study a variety of problems with remote sensing data, but they most often consider them in isolation from each other, which limits information flows across disciplines. In this work, we present METEOR, a meta-learning methodology for Earth ...

Springernature2024

Robust machine learning for neuroscientific inference

Steffen Schneider

Modern neuroscience research is generating increasingly large datasets, from recording thousands of neurons over long timescales to behavioral recordings of animals spanning weeks, months, or even years. Despite a great variety in recording setups and expe ...

EPFL2024

Enriching the Computational Toolbox for Organocatalysis

Simone Gallarati

Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...

EPFL2023

Universal and adaptive methods for robust stochastic optimization

Ali Kavis

Within the context of contemporary machine learning problems, efficiency of optimization process depends on the properties of the model and the nature of the data available, which poses a significant problem as the complexity of either increases ad infinit ...

EPFL2023

Stochastic adaptive resampling for the estimation of discrete choice models

Michel Bierlaire, Matthieu Marie Cochon de Lapparent, Nicola Marco Ortelli

In the field of choice modeling, the availability of ever-larger datasets has the potential to significantly expand our understanding of human behavior, but this prospect is limited by the poor scalability of discrete choice models (DCMs): as sample sizes ...

2023

Combining biophysical models and machine learning to optimize implant geometry and stimulation protocol for intraneural electrodes

Silvestro Micera, Simone Romeni

Objective. Peripheral nerve interfaces have the potential to restore sensory, motor, and visceral functions. In particular, intraneural interfaces allow targeting deep neural structures with high selectivity, even if their performance strongly depends upon ...

IOP Publishing Ltd2023