MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra

22 February 2025

Papers citing "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"

27 / 27 papers shown

Title
A Survey of Graph Transformers: Architectures, Theories and Applications Chaohao Yuan Kangfei Zhao Ercan Engin Kuruoglu Liang Wang Tingyang Xu Wenbing Huang Deli Zhao Hong Cheng Yu Rong 123 4 0 23 Feb 2025
DIVE: Subgraph Disagreement for Graph Out-of-Distribution Generalization Xin Sun Liang Wang Qiang Liu Shu Wu Zilei Wang Liang Wang OOD CML 108 7 0 08 Aug 2024
Rethinking Graph Masked Autoencoders through Alignment and Uniformity Liang Wang Xiang Tao Qiang Liu Shu Wu Liang Wang 64 17 0 11 Feb 2024
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion Weitao Du Jiujiu Chen Xuecang Zhang Zhiming Ma Shengchao Liu DiffM 67 9 0 06 Dec 2023
GSLB: The Graph Structure Learning Benchmark Zhixun Li Liang Wang Xin Sun Yifan Luo Yanqiao Zhu ... Xiangxin Zhou Qiang Liu Shu Wu Liang Wang Jeffrey Xu Yu 77 36 0 08 Oct 2023
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining Shengchao Liu Weitao Du Zhiming Ma Hongyu Guo Jian Tang 65 33 0 28 May 2023
Learning Harmonic Molecular Representations on Riemannian Manifold Yiqun Wang Yuning Shen Shih‐Ya Chen Lihao Wang Fei Ye Hao Zhou 67 12 0 27 Mar 2023
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 93 70 0 14 Jul 2022
Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching Shengchao Liu Hongyu Guo Jian Tang 47 79 0 27 Jun 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 66 476 0 15 Jun 2022
Pre-training via Denoising for Molecular Property Prediction Sheheryar Zaidi Michael Schaarschmidt James Martens Hyunjik Kim Yee Whye Teh Alvaro Sanchez-Gonzalez Peter W. Battaglia Razvan Pascanu Jonathan Godwin DiffM AI4CE 87 126 0 31 May 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 54 452 0 11 Apr 2022
Graph Self-supervised Learning with Accurate Discrepancy Learning Dongki Kim Jinheon Baek Sung Ju Hwang SSL 44 38 0 07 Feb 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 70 195 0 05 Feb 2022
Masked Autoencoders Are Scalable Vision Learners Kaiming He Xinlei Chen Saining Xie Yanghao Li Piotr Dollár Ross B. Girshick ViT TPM 427 7,705 0 11 Nov 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lio AI4CE 68 208 0 08 Oct 2021
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 164 316 0 07 Oct 2021
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction Shuangli Li Jingbo Zhou Tong Xu Dejing Dou Hui Xiong AI4CE 50 122 0 24 Sep 2021
Perspectives and Prospects on Transformer Architecture for Cross-Modal Tasks with Language and Vision Andrew Shin Masato Ishii T. Narihira 89 39 0 06 Mar 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 86 997 0 19 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 92 530 0 05 Feb 2021
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 76 322 0 28 Nov 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 116 871 0 06 Mar 2020
A Simple Framework for Contrastive Learning of Visual Representations Ting-Li Chen Simon Kornblith Mohammad Norouzi Geoffrey E. Hinton SSL 339 18,721 0 13 Feb 2020
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 108 1,401 0 29 May 2019
BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding Jacob Devlin Ming-Wei Chang Kenton Lee Kristina Toutanova VLM SSL SSeg 1.6K 94,729 0 11 Oct 2018
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 561 7,431 0 04 Apr 2017