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How Accurately Can We Predict the Melting Points of Drug-like Compounds?

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Publications associées (35)

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Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

Paul Scharnhorst

In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

EPFL2024

Seeking the new, learning from the unexpected: Computational models of surprise and novelty in the brain

Alireza Modirshanechi

Human babies have a natural desire to interact with new toys and objects, through which they learn how the world around them works, e.g., that glass shatters when dropped, but a rubber ball does not. When their predictions are proven incorrect, such as whe ...

EPFL2024

Computational drug development for membrane protein targets

Pierre Vogel, Henning Paul-Julius Stahlberg, Shuguang Yuan, Dongchun Ni, Babatunde Edukpe Ekundayo

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learni ...

2024

Augmenting large language models with chemistry tools

Andres Camilo Marulanda Bran, Carlo Baldassari, Philippe Schwaller, Oliver Tobias Schilter

Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications. We introduce ...

Nature Portfolio2024

Task-driven neural network models predict neural dynamics of proprioception: Experimental data, activations and predictions of neural network models

Alexander Mathis, Alberto Silvio Chiappa, Alessandro Marin Vargas, Axel Bisi

Here we provide the neural data, activation and predictions for the best models and result dataframes of our article "Task-driven neural network models predict neural dynamics of proprioception". It contains the behavioral and neural experimental data (cu ...

EPFL Infoscience2024

Intermediate complexity atmospheric modeling in complex terrain: is it right?

Michael Lehning, Dylan Stewart Reynolds, Michael Haugeneder

Dynamic downscaling of atmospheric forcing data to the hectometer resolution has shown increases in accuracy for landsurface models, but at great computational cost. Here we present a validation of a novel intermediate complexity atmospheric model, HICAR, ...

Frontiers Media Sa2024

Federated learning with uncertainty-based client clustering for fleet-wide fault diagnosis

Olga Fink, Hao Lu

Operators from various industries have been pushing the adoption of wireless sensing nodes for industrial monitoring, and such efforts have produced sizeable condition monitoring datasets that can be used to build diagnosis algorithms capable of warning ma ...

2024

Spectral Estimators for High-Dimensional Matrix Inference

Farzad Pourkamali

A key challenge across many disciplines is to extract meaningful information from data which is often obscured by noise. These datasets are typically represented as large matrices. Given the current trend of ever-increasing data volumes, with datasets grow ...

EPFL2024

Integrated Wireless Power, Data Communication, and Thermal Sensing System for Autonomous Multisite Brain Implants

Mohammad Javad Karimi

Implanted medical devices (IMDs) have been widely developed to support the monitoring and recording of biological data inside the body or brain. Wirelessly powered IMDs, a subset of implantable electronics, have been proposed to eliminate the limitations r ...

EPFL2024

Data-Driven Control Synthesis using Koopman Operator: A Robust Approach

Alireza Karimi, Nathan Russell Powell, Mert Eyuboglu

This paper proposes a data-driven control design method for nonlinear systems that builds upon the Koopman operator framework. In particular, the Koopman operator is used to lift the nonlinear dynamics to a higher-dimensional space where the so-called obse ...

2024

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

Autorepression of yeast Hsp70 cochaperones by intramolecular interactions involving their J-domains

Paolo De Los Rios, Bruno Claude Daniel Fauvet, Adélaïde Alice Mohr, Mathieu Rebeaud, Satyam Tiwari

The 70 kDa heat shock protein (Hsp70) chaperones control protein homeostasis in all ATP-containing cellular compartments. J-domain proteins (JDPs) coevolved with Hsp70s to trigger ATP hydrolysis and catalytically upload various substrate polypeptides in ne ...

Elsevier Science Inc2024

Is There a Special Role for Ovarian Hormones in the Pathogenesis of Lobular Carcinoma?

Cathrin Brisken, Georgios Sflomos

Lobular carcinoma represent the most common special histological subtype of breast cancer, with the majority classed as hormone receptor positive. Rates of invasive lobular carcinoma in postmenopausal women have been seen to increase globally, while other ...

Endocrine Soc2024

Discrete choice modeling in the era of big data

Nicola Marco Ortelli

The technological advancements of the past decades have allowed transforming an increasing part of our daily actions and decisions into storable data, leading to a radical change in the scale and scope of available data in relation to virtually any object ...

EPFL2024

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