Ewald-based Long-Range Message Passing for Molecular Graphs

Ewald-based Long-Range Message Passing for Molecular Graphs

8 March 2023

Johannes Gasteiger

Stephan Günnemann

Papers citing "Ewald-based Long-Range Message Passing for Molecular Graphs"

11 / 11 papers shown

Title
Machine learning interatomic potential can infer electrical response Peichen Zhong Dongjin Kim Daniel S. King Bingqing Cheng 32 1 0 07 Apr 2025
Learning Equivariant Non-Local Electron Density Functionals Nicholas Gao Eike Eberhard Stephan Günnemann 28 1 0 10 Oct 2024
Hybrid Quantum Graph Neural Network for Molecular Property Prediction Michael Vitz Hamed Mohammadbagherpoor Samarth Sandeep Andrew Vlasic Richard Padbury Anh Pham AI4CE 25 1 0 08 May 2024
Soft Prompt Threats: Attacking Safety Alignment and Unlearning in Open-Source LLMs through the Embedding Space Leo Schwinn David Dobre Sophie Xhonneux Gauthier Gidel Stephan Gunnemann AAML 51 38 0 14 Feb 2024
Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel Xuan Li Zhanke Zhou Jiangchao Yao Yu Rong Lu Zhang Bo Han 37 3 0 02 Nov 2023
Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction Yu-Ching Lin Keqiang Yan Youzhi Luo Yi Liu Xiaoning Qian Shuiwang Ji 66 33 0 12 Jun 2023
Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics M. Schreiner Ole Winther Simon Olsson OOD AI4CE 41 13 0 29 May 2023
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 232 0 12 Oct 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 174 246 0 01 May 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 232 503 0 20 Oct 2020
Representation Learning on Graphs with Jumping Knowledge Networks Keyulu Xu Chengtao Li Yonglong Tian Tomohiro Sonobe Ken-ichi Kawarabayashi Stefanie Jegelka GNN 267 1,945 0 09 Jun 2018