Directional Message Passing for Molecular Graphs

6 March 2020

Stephan Günnemann

Papers citing "Directional Message Passing for Molecular Graphs"

50 / 450 papers shown

Title
Representation Learning of Geometric Trees Zheng Zhang Allen Zhang Ruth Nelson Giorgio Ascoli Liang Zhao 26 0 0 16 Aug 2024
Distribution Learning for Molecular Regression Nima Shoghi Pooya Shoghi Anuroop Sriram Abhishek Das OOD 21 0 0 30 Jul 2024
Enhancing material property prediction with ensemble deep graph convolutional networks Chowdhury Mohammad Abid Rahman Ghadendra B. Bhandari Nasser M. Nasrabadi Aldo H. Romero P. Gyawali AI4CE 45 3 0 26 Jul 2024
Pre-training with Fractional Denoising to Enhance Molecular Property Prediction Yuyan Ni Shikun Feng Xin Hong Yuancheng Sun Wei-Ying Ma Zhiming Ma Qiwei Ye Yanyan Lan AI4CE 36 10 0 14 Jul 2024
Improving Molecular Modeling with Geometric GNNs: an Empirical Study Ali Ramlaoui Théo Saulus Basile Terver Victor Schmidt David Rolnick Fragkiskos D. Malliaros Alexandre Duval AI4CE 38 1 0 11 Jul 2024
MolTRES: Improving Chemical Language Representation Learning for Molecular Property Prediction Jun-Hyung Park Yeachan Kim Mingyu Lee Hyuntae Park SangKeun Lee 30 0 0 09 Jul 2024
Foundations and Frontiers of Graph Learning Theory Yu Huang Min Zhou Menglin Yang Zhen Wang Muhan Zhang Jie Wang Hong Xie Hao Wang Defu Lian Enhong Chen AI4CE GNN 55 2 0 03 Jul 2024
FreeCG: Free the Design Space of Clebsch-Gordan Transform for Machine Learning Force Fields Shihao Shao Haoran Geng Zun Wang Qinghua Cui 3DV 35 0 0 02 Jul 2024
On the Expressive Power of Sparse Geometric MPNNs Yonatan Sverdlov Nadav Dym 42 1 0 02 Jul 2024
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning Tianlang Chen Shengjie Luo Di He Shuxin Zheng Tie-Yan Liu Liwei Wang AI4CE 38 5 0 24 Jun 2024
Geometric Self-Supervised Pretraining on 3D Protein Structures using Subgraphs Michail Chatzianastasis George Dasoulas Michalis Vazirgiannis SSL 21 0 0 20 Jun 2024
Evaluating representation learning on the protein structure universe Arian R. Jamasb Alex Morehead Chaitanya K. Joshi Zuobai Zhang Kieran Didi ... Charles Harris Jian Tang Jianlin Cheng Pietro Lio Tom L. Blundell SSL 40 12 0 19 Jun 2024
Molecule Graph Networks with Many-body Equivariant Interactions Zetian Mao Jiawen Li Chen Liang Diptesh Das Masato Sumita Koji Tsuda Kelin Xia Koji Tsuda 35 1 0 19 Jun 2024
Expressivity and Generalization: Fragment-Biases for Molecular GNNs Tom Wollschlager Niklas Kemper Leon Hetzel Johanna Sommer Stephan Günnemann 42 4 0 12 Jun 2024
Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency Yuchao Lin Jacob Helwig Shurui Gui Shuiwang Ji 39 7 0 11 Jun 2024
Multivector Neurons: Better and Faster O(n)-Equivariant Clifford Graph Neural Networks Cong Liu David Ruhe Patrick Forré 34 1 0 06 Jun 2024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models Zun Wang Chang-Shu Liu Nianlong Zou He Zhang Xinran Wei Lin Huang Lijun Wu Bin Shao 36 1 0 06 Jun 2024
Topological Neural Networks go Persistent, Equivariant, and Continuous Yogesh Verma Amauri H Souza Vikas K. Garg AI4CE 38 4 0 05 Jun 2024
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models Bálint Máté François Fleuret Tristan Bereau DiffM 40 2 0 04 Jun 2024
In-Context Learning of Physical Properties: Few-Shot Adaptation to Out-of-Distribution Molecular Graphs Grzegorz Kaszuba Amirhossein D. Naghdi Dario Massa Stefanos Papanikolaou Andrzej Jaszkiewicz Piotr Sankowski AI4CE OODD 40 0 0 03 Jun 2024
Explainable Data-driven Modeling of Adsorption Energy in Heterogeneous Catalysis Tirtha Vinchurkar Janghoon Ock A. Farimani 30 1 0 30 May 2024
UniIF: Unified Molecule Inverse Folding Zhangyang Gao Jue Wang Cheng Tan Lirong Wu Yufei Huang Siyuan Li Zhirui Ye Stan Z. Li 37 4 0 29 May 2024
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning Hongfei Wu Lijun Wu Guoqing Liu Zhirong Liu Bin Shao Zun Wang 40 1 0 26 May 2024
E(n) Equivariant Topological Neural Networks Claudio Battiloro Ege Karaismailoglu Mauricio Tec George Dasoulas Michelle Audirac Francesca Dominici 49 5 0 24 May 2024
Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations Nicholas Gao Stephan Günnemann 33 4 0 23 May 2024
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing Viktor Zaverkin Francesco Alesiani Takashi Maruyama Federico Errica Henrik Christiansen Makoto Takamoto Nicolas Weber Mathias Niepert 46 5 0 23 May 2024
Improved Canonicalization for Model Agnostic Equivariance Siba Smarak Panigrahi Arnab Kumar Mondal 33 3 0 23 May 2024
Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential Zetian Mao Wenwen Li Jethro Tan 30 2 0 15 May 2024
Could Chemical LLMs benefit from Message Passing Jiaqing Xie Ziheng Chi 30 0 0 14 May 2024
CaFA: Global Weather Forecasting with Factorized Attention on Sphere Zijie Li Anthony Y. Zhou Saurabh Patil A. Farimani 39 6 0 12 May 2024
Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning Bowen Deng Yunyeong Choi Peichen Zhong Janosh Riebesell Shashwat Anand Zhuohan Li KyuJung Jun Kristin A. Persson Gerbrand Ceder AI4CE 32 16 0 11 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 42 4 0 07 May 2024
$$\texttt{MiniMol}$: A Parameter-Efficient Foundation Model for Molecular Learning$ $\texttt{MiniMol}$ : A Parameter-Efficient Foundation Model for Molecular Learning Kerstin Klaser Bla.zej Banaszewski S. Maddrell-Mander Callum McLean Luis Muller Alipanah Parviz Shenyang Huang Andrew Fitzgibbon AI4CE 43 5 0 23 Apr 2024
Molecular relaxation by reverse diffusion with time step prediction Khaled Kahouli Stefaan S. P. Hessmann Klaus-Robert Muller Shinichi Nakajima Stefan Gugler Niklas W. A. Gebauer DiffM 36 5 0 16 Apr 2024
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning Rong Han Wenbing Huang Lingxiao Luo Xinyan Han Jiaming Shen Zhiqiang Zhang Jun Zhou Ting Chen 30 2 0 02 Apr 2024
A Comparative Study of Machine Learning Models Predicting Energetics of Interacting Defects Hao Yu AI4CE 19 0 0 20 Mar 2024
Complete and Efficient Graph Transformers for Crystal Material Property Prediction Keqiang Yan Cong Fu Xiaofeng Qian Xiaoning Qian Shuiwang Ji 41 19 0 18 Mar 2024
Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction He Zhang Chang-Shu Liu Zun Wang Xinran Wei Siyuan Liu Nanning Zheng Bin Shao Tie-Yan Liu 46 4 0 14 Mar 2024
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 34 12 0 14 Mar 2024
On Diffusion Process in SE(3)-invariant Space Zihan Zhou Ruiying Liu Jiachen Zheng Xiaoxue Wang Tianshu Yu DiffM 32 1 0 03 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 34 20 0 01 Mar 2024
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design Jiaqi Guan Xiangxin Zhou Yuwei Yang Yu Bao Jian-wei Peng Jianzhu Ma Qiang Liu Liang Wang Quanquan Gu 27 68 0 26 Feb 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 42 0 0 24 Feb 2024
Cartesian atomic cluster expansion for machine learning interatomic potentials Bingqing Cheng 34 30 0 12 Feb 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J. Zaki D. Subramanian ViT 28 5 0 07 Feb 2024
On the Completeness of Invariant Geometric Deep Learning Models Zian Li Xiyuan Wang Shijia Kang Muhan Zhang 33 2 0 07 Feb 2024
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks D. M. Nguyen Nina Lukashina Tai Nguyen An T. Le TrungTin Nguyen Nhat Ho Jan Peters Daniel Sonntag Viktor Zaverkin Mathias Niepert 33 5 0 03 Feb 2024
PF-GNN: Differentiable particle filtering based approximation of universal graph representations Mohammed Haroon Dupty Yanfei Dong W. Lee 26 13 0 31 Jan 2024
ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction Jiao Huang Qianli Xing Jinglong Ji Bo Yang 22 3 0 22 Jan 2024
Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products Shengjie Luo Tianlang Chen Aditi S. Krishnapriyan 25 19 0 18 Jan 2024