Publications by authors named "Cecile Valsecchi"

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Benchmarking molecular conformer augmentation with context-enriched training: graph-based transformer versus GNN models.
Cecile Valsecchi, Jose A Arjona-Medina, Natalia Dyubankova, Ramil Nugmanov

J Cheminform· May 2025

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Probing machine learning models based on high throughput experimentation data for the discovery of asymmetric hydrogenation catalysts.
Adarsh V Kalikadien, Cecile Valsecchi, Robbert van Putten, Tor Maes, Mikko Muuronen

Chem Sci· August 2024

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Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data.
Viviana Consonni, Fabio Gosetti, Veronica Termopoli, Roberto Todeschini, Cecile Valsecchi

Molecules· September 2022

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Parsimonious Optimization of Multitask Neural Network Hyperparameters.
Cecile Valsecchi, Viviana Consonni, Roberto Todeschini, Marco Emilio Orlandi, Fabio Gosetti

Molecules· November 2021

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NURA: A curated dataset of nuclear receptor modulators.
Cecile Valsecchi, Francesca Grisoni, Stefano Motta, Laura Bonati, Davide Ballabio

Toxicol Appl Pharmacol· November 2020

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Consensus versus Individual QSARs in Classification: Comparison on a Large-Scale Case Study.
Cecile Valsecchi, Francesca Grisoni, Viviana Consonni, Davide Ballabio

J Chem Inf Model· March 2020

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Corrigendum to "QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors" [Chemosphere 229 (2019) 8-17].
Kabiruddin Khan, Pathan Mohsin Khan, Giovanna Lavado, Cecile Valsecchi, Julia Pasqualini

Chemosphere· December 2019

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QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors.
Kabiruddin Khan, Pathan Mohsin Khan, Giovanna Lavado, Cecile Valsecchi, Julia Pasqualini

Chemosphere· August 2019

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Structural alerts for the identification of bioaccumulative compounds.
Cecile Valsecchi, Francesca Grisoni, Viviana Consonni, Davide Ballabio

Integr Environ Assess Manag· January 2019

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