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physics.chem-ph2025
The seeds of the future are in the present: A blind exploration of metastable states
Timothée Devergne, Vladimir Kostic, Massimiliano Pontil +1
In this work, we present a novel type of molecular dynamics simulation that aims at discovering, in a blind way, new metastable states. Using only data coming from an initial unbia…
physics.chem-ph2025★ 4 cited
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
Alea Miako Tokita, Timothée Devergne, A. Marco Saitta +1
Machine learning potentials (MLPs) have become a popular tool in chemistry and materials science as they combine the accuracy of electronic structure calculations with the high com…