Publications associées à Finding a vocation for validation: taking proteomics beyond association and location

Augmenting large language models with chemistry tools

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

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

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024

Data-driven statistical optimization of a groundwater monitoring network

Andrea Rinaldo, Gianluca Botter

We propose a comparative study of three different methods aimed at optimizing existing groundwater monitoring networks. Monitoring piezometric heads in subsurface porous formations is crucial at regional scales to properly characterize the relevant subsurf ...

Elsevier2024

A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers

Camila Bacellar Cases Da Silveira, Christoph Bostedt

Serial crystallography at X-ray free-electron lasers (XFELs) permits the determination of radiation-damage free static as well as time-resolved protein structures at room temperature. Efficient sample delivery is a key factor for such experiments. Here, we ...

Nature Portfolio2023

Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Jacob Terence Blaskovits, Rubén Laplaza Solanas

The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...

Wiley-V C H Verlag Gmbh2023

Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows

Daniel Keller

Modeling in neuroscience occurs at the intersection of different points of view and approaches. Typically, hypothesis-driven modeling brings a question into focus so that a model is constructed to investigate a specific hypothesis about how the system work ...

2022

Lightweight HI source finding for next generation radio surveys

Frédéric Courbin, Jean-Paul Richard Kneib, Aymeric Alexandre Galan, Austin Chandler Peel, Emma Elizabeth Tolley, Mark Thomas Sargent

Future deep HI surveys will be essential for understanding the nature of galaxies and the content of the Universe. However, the large volume of these data will require distributed and automated processing techniques. We introduce LiSA, a set of python modu ...

ELSEVIER2022

A Pareto Dominance Principle for Data-Driven Optimization

Daniel Kuhn, Tobias Sutter

We propose a statistically optimal approach to construct data-driven decisions for stochastic optimization problems. Fundamentally, a data-driven decision is simply a function that maps the available training data to a feasible action. It can always be exp ...

2024

Miniaturized technologies for high-throughput drug screening enzymatic assays and diagnostics - A review

Paul Joseph Dyson, Sarah Alexandra Pais Pereira

Drug discovery is a complex, multistep process, in which many challenges need to be overcome at each stage, from the discovery of a biomolecular target to the ensuring of the efficacy and safety of a compound in humans. Today's analytical methods allow ten ...

ELSEVIER SCI LTD2020

Development of Photocatalysts towards the Visible-Light driven C-Terminal Bioconjugation of Peptides and Proteins

Marion Marie-Agnès Garreau

If small molecules have led to tremendous progress in curing diseases, new therapeutic agents such as peptides or antibody-drugs conjugates have emerged as a highly promising next generation of pharmaceuticals. As for small molecules, their derivatization ...

EPFL2020

Progress Toward Interpretable Machine Learning-Based Disruption Predictors Across Tokamaks

Olivier Sauter, Alessandro Pau

In this paper we lay the groundwork for a robust cross-device comparison of data-driven disruption prediction algorithms on DIII-D and JET tokamaks. In order to consistently carry on a comparative analysis, we define physics-based indicators of disruption ...

TAYLOR & FRANCIS INC2020

Toward catchment hydro-biogeochemical theories

Ilja van Meerveld, Andrea Rinaldo, Li Li, Paolo Benettin

Headwater catchments are the fundamental units that connect the land to the ocean. Hydrological flow and biogeochemical processes are intricately coupled, yet their respective sciences have progressed without much integration. Reaction kinetic theories tha ...

WILEY2020

Algorithms and flowchart for the design of synthetic biochemical networks

Homa Mohammadi Peyhani

New drugs are needed to assure effective therapies for previously untreated diseases, emerging diseases, and personalized medicine, but the process of drug development is complex, costly, and time-consuming. This is especially problematic considering that ...

EPFL2020

Design and validation of bioorthogonal probes for cellular disease models

Pier Luca D'Alessandro

Well-validated chemical probes enable testing of biological hypotheses, investigation of target tractability and translatability to the clinical phase. Consequently, these important tool compounds play a key role in the drug discovery process. Moreover, th ...

EPFL2019

Percolation and Internet Science

Emanuele Massaro

Percolation, in its most general interpretation, refers to the “flow” of something (a physical agent, data or information) in a network, possibly accompanied by some nonlinear dynamical processes on the network nodes (sometimes denoted reaction–diffusion s ...

2019

Efficient User Guidance for Validating Participatory Sensing Data

Quoc Viet Hung Nguyen, Thành Tâm Nguyên

Participatory sensing has become a new data collection paradigm that leverages the wisdom of the crowd for big data applications without spending cost to buy dedicated sensors. It collects data from human sensors by using their own devices such as cell pho ...

ASSOC COMPUTING MACHINERY2019

The Fifteenth Data Release of the Sloan Digital Sky Surveys: First Release of MaNGA-derived Quantities, Data Visualization Tools, and Stellar Library

Guillaume Blanc, Johan Comparat, Amy Jones, Yuguang Chen, Anand Stéphane Raichoor, John Wilson, Meng Yang, David Schlegel, Cheng Li, Zheng Zheng, Jiayi Sun

Twenty years have passed since first light for the Sloan Digital Sky Survey (SDSS). Here, we release data taken by the fourth phase of SDSS (SDSS-IV) across its first three years of operation (2014 July-2017 July). This is the third data release for SDSS-I ...

2019

Weighing up the Selenocysteome Uncovers New Sec-rets

Yimon Aye, Jesse Poganik

Challenging the paradigm of SECIS-dependent selenoprotein translation, in this issue of Cell Chemical Biology Guo et al. (2018) introduce a new selenoprotein profiling platform with which they identify novel selenoproteins apparently lacking SECIS. With in ...

CELL PRESS2018

Analysis of cellular and drug action mechanisms in the malaria parasites using systems biology approaches

Anush Chiappino-Pepe

Malaria puts at risk of infection half of the world population and still kills around half a million people every year. The rapid and worrisome rise of drug-resistant malaria parasites hinders the treatment of malaria and calls for a global collaboration t ...

EPFL2018

Accelerating Data Analysis in Simulation Neuroscience with Big Data Technologies

Felix Schürmann, Fabien Jonathan Delalondre, Judit Planas Carbonell

Important progress in computational sciences has been made possible recently thanks to the increasing computing power of high performance systems. Following this trend, larger scientific studies, like brain tissue simulations, will continue to grow in the ...

Springer International Publishing2018