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

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

Niklas W. A. Gebauer
M. Gastegger
Stefaan S. P. Hessmann
Klaus-Robert Muller
Kristof T. Schütt
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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
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design
Amit Kadan
Kevin Ryczko
Erika Lloyd
A. Roitberg
Takeshi Yamazaki
33
0
0
20 May 2024
Generating stable molecules using imitation and reinforcement learning
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
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
175
860
0
08 Jan 2021
3DMolNet: A Generative Network for Molecular Structures
3DMolNet: A Generative Network for Molecular Structures
V. Nesterov
Mario Wieser
Volker Roth
AI4CE
139
32
0
08 Oct 2020