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Enriching the Computational Toolbox for Organocatalysis

Publications associées (38)

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Reaction optimization is challenging and traditionally delegated to domain experts who iteratively pro-pose increasingly optimal experiments. Problematically, the reaction landscape is complex and often requires hundreds of experiments to reach convergence ...

Bern2023

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Alexandre Alain Schöpfer, Simone Gallarati

In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to o ...

2023

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

Augmented Lagrangian Methods for Provable and Scalable Machine Learning

Mehmet Fatih Sahin

Non-convex constrained optimization problems have become a powerful framework for modeling a wide range of machine learning problems, with applications in k-means clustering, large- scale semidefinite programs (SDPs), and various other tasks. As the perfor ...

EPFL2023

Machine Learning Methods for Robust Uncertainty Quantification and Controller Approximation

Emilio Maddalena

This thesis is situated at the crossroads between machine learning and control engineering. Our contributions are both theoretical, through proposing a new uncertainty quantification methodology in a kernelized context; and experimental, through investigat ...

EPFL2023

One of the main goal of Artificial Intelligence is to develop models capable of providing valuable predictions in real-world environments. In particular, Machine Learning (ML) seeks to design such models by learning from examples coming from this same envi ...

EPFL2022

Population pharmacokinetic model selection assisted by machine learning

Jan Sickmann Hesthaven, Nadia Terranova

A fit-for-purpose structural and statistical model is the first major requirement in population pharmacometric model development. In this manuscript we discuss how this complex and computationally intensive task could benefit from supervised machine learni ...

SPRINGER/PLENUM PUBLISHERS2021

Machine intelligence greatly impacts almost all domains of our societies. It is profoundly changing the field of mechanical engineering with new technical possibilities and processes. The education of future engineers also needs to adapt in terms of techni ...

EPFL2021

Bias free multiobjective active learning for materials design and discovery

Berend Smit, Kevin Maik Jablonka, Shi-Lin Wang

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the se ...

NATURE RESEARCH2021

Multi-armed Bandits in Action

Farnood Salehi

Making decisions is part and parcel of being human. Among a set of actions, we want to choose the one that has the highest reward. But the uncertainty of the outcome prevents us from always making the right decision. Making decisions under uncertainty can ...

EPFL2020