Inverse design of 3d molecular structures with conditional generative neural networks

10 September 2021

Papers citing "Inverse design of 3d molecular structures with conditional generative neural networks"

4 / 4 papers shown

Title
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 63 0 0 20 May 2024
Generating stable molecules using imitation and reinforcement learning S. A. Meldgaard Jonas Köhler H. L. Mortensen Mads-Peter V. Christiansen Frank Noé B. Hammer 122 12 0 11 Jul 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 178 860 0 08 Jan 2021
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 141 32 0 08 Oct 2020