Analysis of computational models for an accurate study of electronic excitations in GFP

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Publications associées (30)

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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

Generative power of a protein language model trained on multiple sequence alignments

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Computational models starting from large ensembles of evolutionarily related protein sequences capture a representation of protein families and learn constraints associated to protein structure and function. They thus open the possibility for generating no ...

eLIFE SCIENCES PUBL LTD2023

The Local Cluster Survey II: disc-dominated cluster galaxies with suppressed star formation

Pascale Jablonka

We investigate the role of dense environments in suppressing star formation by studying log(10)(M- * / M-?) > 9 . 7 star-forming galaxies in nine clusters from the Local Cluster Survey (0.0137 < z < 0.0433) and a large comparison field sample drawn from th ...

OXFORD UNIV PRESS2023

Fairness and Explainability in Clustering Problems

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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

De novo design of protein interactions with learned surface fingerprints

Henning Paul-Julius Stahlberg, Didier Trono, Priscilla Turelli, Charlène Mireille Raymonde Raclot, Sandrine Madeleine Suzanne Georgeon, Beat Fierz, Aaron Simone Petruzzella, Anthony Marchand, Bruno Emanuel Ferreira De Sousa Correia, Elisa Oricchio, Zander Harteveld, Pablo Gainza Cirauqui, Freyr Sverrisson, Andreas Scheck, Sarah Wehrle, Stéphane Rosset, Alexandra Krina Van Hall-Beauvais, Alexandra Teslenko, Jane Marsden, Michael Bronstein, Casper Alexander Goverde, Stephen Michael Buckley, Dongchun Ni, Martin Pacesa

Physical interactions between proteins are essential for most biological processes governing life. However, the molecular determinants of such interactions have been challenging to understand, even as genomic, proteomic and structural data increase. This k ...

2023

De novo protein design by inversion of the AlphaFold structure prediction network

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De novo protein design enhances our understanding of the principles that govern protein folding and interactions, and has the potential to revolutionize biotechnology through the engineering of novel protein functionalities. Despite recent progress in comp ...

2023

Elastocapillary menisci mediate interaction of neighboring structures at the surface of a compliant solid

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Surface stress drives long-range elastocapillary interactions at the surface of compliant solids, where it has been observed to mediate interparticle interactions and to alter the transport of liquid drops. We show that such an elastocapillary interaction ...

2023

A Geometric Transformer for Structural Biology: Development and Applications of the Protein Structure Transformer

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Proteins, the central building blocks of life, play pivotal roles in nearly every biological function. To do so, these macromolecular structures interact with their surrounding environment in complex ways, leading to diverse functional behaviors. The predi ...

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Beyond the ultradeep frontier fields and legacy observations (BUFFALO): a high-resolution strong plus weak-lensing view of Abell 370

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The HST treasury programme BUFFALO provides extended wide-field imaging of the six Hubble Frontier Fields galaxy clusters. Here we present the combined strong and weak-lensing analysis of Abell 370, a massive cluster at z = 0.375. From the reconstructed to ...

OXFORD UNIV PRESS2023

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...

Washington2023

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