Generating valid Euclidean distance matrices

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Generating valid Euclidean distance matrices

7 October 2019

Moritz Hoffmann

Frank Noé

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Papers citing "Generating valid Euclidean distance matrices"

16 / 16 papers shown

Title
Generating Physical Dynamics under Priors Zihan Zhou Xiaoxue Wang Tianshu Yu DiffM AI4CE 148 1 0 01 Sep 2024
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes Justin S. Diamond M. Lill DiffM AI4CE 95 1 0 10 Jul 2023
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 272 67 0 30 Sep 2022
Cluster Generation via Deep Energy-Based Model A. Y. Artsukevich S. Lepeshkin 60 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 70 18 0 17 May 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 86 121 0 19 Apr 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 167 627 0 31 Mar 2022
Direct Molecular Conformation Generation Jinhua Zhu Yingce Xia Chang-Shu Liu Lijun Wu Shufang Xie ... Tao Qin Wen-gang Zhou Houqiang Li Haiguang Liu Tie-Yan Liu 85 42 0 03 Feb 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 257 179 0 10 Sep 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu Wujie Wang Shitong Luo Chence Shi Yoshua Bengio Rafael Gómez-Bombarelli Jian Tang 3DV 105 81 0 15 May 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 118 119 0 20 Feb 2021
Auto-Encoding Molecular Conformations R. Winter Frank Noé Djork-Arné Clevert AI4CE 101 13 0 05 Jan 2021
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM MedIm 158 32 0 17 Oct 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 141 940 0 14 Oct 2020
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 231 33 0 08 Oct 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 120 222 0 09 Jun 2020