Publications associées à Structural cluster analysis of chemical reactions in solution

Publications associées (35)

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Yann Lorris Müller, Anirudh Raju Natarajan

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increas ...

NATURE PORTFOLIO2025

Graph sparsification, sketching and adaptivity

Mikhail Makarov

Many challenges of modern graph processing stem from the fact that graphs have become massive and change frequently. Numerous techniques have been developed to address those issues, with graph cut sparsification offering to replace original graphs with th ...

EPFL2025

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Marinella Mazzanti

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

NATURE PORTFOLIO2025

Fairness and Explainability in Clustering Problems

Xinrui Jia

In this thesis we present and analyze approximation algorithms for three different clustering problems. The formulations of these problems are motivated by fairness and explainability considerations, two issues that have recently received attention in the ...

EPFL2023

Planning urban proximities: An empirical analysis of how residential preferences conflict with the urban morphologies and residential practices

Vincent Kaufmann, Luca Giovanni Pattaroni, Marc-Edouard Baptiste Grégoire Schultheiss

Urban proximity planning is foreseen as a solution to foster a “sustainable” city, including economic viability, environmental soundness and social inclusivity. This paper focuses on the inclusivity aspects by questioning the adoption of urban proximities: ...

2024

Interpret3C: Interpretable Student Clustering Through Individualized Feature Selection

Julian Thomas Blackwell, Tanja Christina Käser Jacober, Paola Mejia Domenzain, Vinitra Swamy

Clustering in education, particularly in large-scale online environments like MOOCs, is essential for understanding and adapting to diverse student needs. However, the effectiveness of clustering depends on its interpretability, which becomes challenging w ...

2024

Unsupervised Graph Representation Learning with Cluster-aware Self-training and Refining

Yichen Xu, Qiang Liu

Unsupervised graph representation learning aims to learn low-dimensional node embeddings without supervision while preserving graph topological structures and node attributive features. Previous Graph Neural Networks (GNN) require a large number of labeled ...

Assoc Computing Machinery2023

Helium metastable density determination in the COST reference source by absolutely calibrated optical emission spectroscopy

Brayden Graham Myers

Helium metastable densities in the COST Reference Microplasma Jet are estimated for a variety of He/N2 admixtures and dissipated powers by applying a collisional-radiative model to absolutely calibrated optical emission spectroscopy measurements. This is a ...

AIP Publishing2024

Landscapes of DNA Mechanics and Genomes

Thomas Antonin Zwahlen

The local physical properties - such as shape and flexibility - of the DNA double-helix is today widely believed to be influenced by nucleic acid sequence in a non-trivial way. Furthermore, there is strong evidence that these properties play a role in many ...

EPFL2023

Fast viral dynamics revealed by microsecond time-resolved cryo-EM

Marcel Drabbels, Ulrich Lorenz, Oliver Florian Harder, Sarah Victoria Barrass

Observing proteins as they perform their tasks has largely remained elusive, which has left our understanding of protein function fundamentally incom- plete. To enable such observations, we have recently proposed a technique that improves the time resoluti ...

Nature Research2023

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Ksenia Briling, Yannick Calvino Alonso

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Royal Soc Chemistry2024

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

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Transfer learning application of self-supervised learning in ARPES

Gabriel Aeppli

There is a growing recognition that electronic band structure is a local property of materials and devices, and there is steep growth in capabilities to collect the relevant data. New photon sources, from small-laboratory-based lasers to free electron lase ...

IOP Publishing Ltd2023

Teaching Not To

Charlotte Malterre-Barthes

Two design studios were successively taught in two schools of architecture: one at the Harvard Graduate School of Design (GSD) and the other at the Swiss Federal Institute of Technology in Lausanne (EPFL) in Lausanne, Switzerland, based on "A Global Morato ...

Taylor & Francis Inc2024

Bayesian Optimization for Chemical Reactions

Philippe Schwaller, Jeff Guo, Bojana Rankovic

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 ...

Swiss Chemical Soc2023

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Rising from rubble - Leveraging existing construction tools for upcycling concrete waste into slender walls

Katrin Beyer, Corentin Jean Dominique Fivet, Stefana Parascho, Maxence Grangeot, Qianqing Wang

In this paper, we present a new method for upcycling concrete rubble waste into slender walls through the lightweight digital augmentation of mainstream construction machines. By using such method, the environmental impact of concrete construction and demo ...

Springer2024

Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

David Lyndon Emsley, Manuel Cordova, Albert Hofstetter, Pierrick Berruyer, Federico Maria Paruzzo, Bruno Simões de Almeida, Martins Balodis, Daria Torodii, Jacob Brian Holmes

We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify ...

2024

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

Mahdi Hijazi

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

EPFL2024

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