Generating equilibrium molecules with deep neural networks

Generating equilibrium molecules with deep neural networks

26 October 2018

Niklas W. A. Gebauer

Kristof T. Schütt

Papers citing "Generating equilibrium molecules with deep neural networks"

11 / 11 papers shown

Title
Cluster Generation via Deep Energy-Based Model A. Y. Artsukevich S. Lepeshkin 31 0 0 17 Jun 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 48 18 0 17 May 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 27 176 0 15 May 2022
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 AI4CE 192 167 0 10 Sep 2021
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 34 64 0 25 Nov 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 34 888 0 14 Oct 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 36 208 0 09 Jun 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 21 82 0 18 Feb 2020
Generating valid Euclidean distance matrices Moritz Hoffmann Frank Noé 24 56 0 07 Oct 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 40 203 0 02 Jun 2019
Pixel Recurrent Neural Networks Aaron van den Oord Nal Kalchbrenner Koray Kavukcuoglu SSeg GAN 272 2,553 0 25 Jan 2016