Juan Viguera Diez

Materials Science · Physical Sciences

4h-index128citations10works2.02yr avg
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Research Topics

Machine Learning in Materials Science(5), Computational Drug Discovery Methods(4), Protein Structure and Dynamics(2), Chemistry and Stereochemistry Studies(2), Chemistry and Chemical Engineering(2)

Publications10 total

Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics
arXiv (Cornell University)·2025· 1 citedOpen Access
Boltzmann priors for Implicit Transfer Operators
arXiv (Cornell University)·2024· 2 citedOpen Access
Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics
Machine Learning Science and Technology·2024· 7 citedOpen Access
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Zenodo (CERN European Organization for Nuclear Research)·2024Open Access
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Zenodo (CERN European Organization for Nuclear Research)·2024Open Access
Generation of conformational ensembles of small molecules via Surrogate Model-Assisted Molecular Dynamics
2023· 4 citedOpen Access
<i>De Novo</i> Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
Journal of Chemical Information and Modeling·2022· 97 cited
De novo drug design using reinforcement learning with graph-based deep generative models
2021· 5 citedOpen Access
De novo drug design using reinforcement learning with graph-based deep generative models
2021· 12 citedOpen Access
Towards molecular design with desired property profiles and 3D conformer generation using Deep Generative Models
2021

Frequent Co-authors

Simon Olsson(7), Sara Romeo Atance(6), Ola Engkvist(6), Rocío Mercado(3), Mathias Schreiner(2)