Fast end-to-end learning on protein surfaces

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Publications associées (31)

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Oleg Boyarkine, Andrei Zviagin

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Amer Chemical Soc2024

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

Berend Smit, Sauradeep Majumdar, Xiaoqi Zhang, Hyunsoo Park

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the e ...

Royal Soc Chemistry2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

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

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

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

Resource-Efficient Continual Learning for Personalized Online Seizure Detection

David Atienza Alonso, Giovanni Ansaloni, Flavio Ponzina, Amirhossein Shahbazinia, José Angel Miranda Calero, Jonathan Dan

Epilepsy, a major neurological disease, requires careful diagnosis and treatment. However, the detection of epileptic seizures remains a significant challenge. Current clinical practice relies on expert analysis of EEG signals, a process that is time-consu ...

IEEE2024

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

Meta-learning to address diverse Earth observation problems across resolutions

Devis Tuia, Benjamin Alexander Kellenberger, Marc Conrad Russwurm

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

Generalization and Personalization of Machine Learning for Multimodal Mobile Sensing in Everyday Life

Lakmal Buddika Meegahapola

A range of behavioral and contextual factors, including eating and drinking behavior, mood, social context, and other daily activities, can significantly impact an individual's quality of life and overall well-being. Therefore, inferring everyday life aspe ...

EPFL2024

A KL Divergence-Based Loss for In Vivo Ultrafast Ultrasound Image Enhancement with Deep Learning: Dataset (1/6)

Jean-Philippe Thiran, Roser Vinals Terres

This dataset contains a collection of ultrafast ultrasound acquisitions from nine volunteers and the CIRS 054G phantom. For a comprehensive understanding of the dataset, please refer to the paper: Viñals, R.; Thiran, J.-P. A KL Divergence-Based Loss for In ...

Zenodo2024

A KL Divergence-Based Loss for In Vivo Ultrafast Ultrasound Image Enhancement with Deep Learning: Dataset (2/6)

Jean-Philippe Thiran, Roser Vinals Terres

EPFL Infoscience2024

A KL Divergence-Based Loss for In Vivo Ultrafast Ultrasound Image Enhancement with Deep Learning: Dataset (3/6)

Jean-Philippe Thiran, Roser Vinals Terres

Zenodo2024

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