230 citations · 315 across the 4 of their papers we have counts for
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q-bio.QM2020★ 71 cited
Scaffold-constrained molecular generation
Maxime Langevin, Herve Minoux, Maximilien Levesque +1
One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold c…
physics.comp-ph2020★ 230 cited
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…