239 citations · 574 across the 9 of their papers we have counts for
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q-bio.QM2024
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
Nikolai Schapin, Maciej Majewski, Mariona Torrens-Fontanals +1
Small molecule protonation is an important part of the preparation of small molecules for many types of computational chemistry protocols. For this, a correct estimation of the pKa…
cs.LG2024★ 3 cited
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery
Albert Bou, Morgan Thomas, Sebastian Dittert +10
In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. Howeve…