Directional Message Passing for Molecular Graphs

6 March 2020

Stephan Günnemann

Papers citing "Directional Message Passing for Molecular Graphs"

50 / 104 papers shown

Title
HMAE: Self-Supervised Few-Shot Learning for Quantum Spin Systems Ibne Farabi Shihab Sanjeda Akter Anuj Sharma 26 0 0 06 May 2025
RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation J. Qu Wenhan Gao Jiaxing Zhang Xufeng Liu Hua Wei Haibin Ling Y. Liu AI4CE 50 0 0 04 May 2025
Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework Without Data Maximilian Stupp P. S. Koutsourelakis 38 0 0 29 Apr 2025
Uncertainty Quantification in Graph Neural Networks with Shallow Ensembles Tirtha Vinchurkar Kareem Abdelmaqsoud John R. Kitchin AI4CE 86 0 0 17 Apr 2025
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction Robert Appleton Brian C Barnes Alejandro Strachan FedML AI4CE 32 0 0 09 Apr 2025
Quantifying Robustness: A Benchmarking Framework for Deep Learning Forecasting in Cyber-Physical Systems Alexander Windmann Henrik S. Steude Daniel Boschmann Oliver Niggemann OOD AI4TS 31 0 0 04 Apr 2025
Optimal Invariant Bases for Atomistic Machine Learning Alice Allen Emily Shinkle Roxana Bujack Nicholas Lubbers 37 0 0 30 Mar 2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Bin Shao Mark B. Gerstein 68 0 0 26 Feb 2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 143 11 0 05 Feb 2025
Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors Qiangqiang Gu S. K. Pandey Zhanghao Zhouyin 55 0 0 02 Feb 2025
FastCHGNet: Training one Universal Interatomic Potential to 1.5 Hours with 32 GPUs Yuanchang Zhou Siyu Hu Chen Wang Lin-Wang Wang Guangming Tan Weile Jia AI4CE GNN 43 0 0 30 Dec 2024
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights Jingjing Hu D. Guo Zhan Si Deguang Liu Yunfeng Diao J. Zhang Jinxing Zhou Meng Wang Mamba 94 1 0 21 Dec 2024
Relaxed Equivariance via Multitask Learning Ahmed A. A. Elhag T. Konstantin Rusch Francesco Di Giovanni Michael Bronstein 42 2 0 23 Oct 2024
Graph Neural Networks for Edge Signals: Orientation Equivariance and Invariance Dominik Fuchsgruber Tim Poštuvan Stephan Günnemann Simon Geisler 29 2 0 22 Oct 2024
Beyond Sequence: Impact of Geometric Context for RNA Property Prediction Junjie Xu Artem Moskalev Tommaso Mansi Mangal Prakash Rui Liao AI4CE 26 1 0 15 Oct 2024
Symmetry-Based Structured Matrices for Efficient Approximately Equivariant Networks Ashwin Samudre Mircea Petrache Brian D. Nord Shubhendu Trivedi 42 2 0 18 Sep 2024
SpinMultiNet: Neural Network Potential Incorporating Spin Degrees of Freedom with Multi-Task Learning Koki Ueno Satoru Ohuchi Kazuhide Ichikawa Kei Amii Kensuke Wakasugi 30 0 0 05 Sep 2024
On the Expressive Power of Sparse Geometric MPNNs Yonatan Sverdlov Nadav Dym 40 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 36 5 0 24 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 31 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 29 1 0 19 Jun 2024
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models Bálint Máté François Fleuret Tristan Bereau DiffM 28 2 0 04 Jun 2024
E(n) Equivariant Topological Neural Networks Claudio Battiloro Ege Karaismailoglu Mauricio Tec George Dasoulas Michelle Audirac Francesca Dominici 47 4 0 24 May 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J. Zaki D. Subramanian ViT 19 4 0 07 Feb 2024
On the Completeness of Invariant Geometric Deep Learning Models Zian Li Xiyuan Wang Shijia Kang Muhan Zhang 31 2 0 07 Feb 2024
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 19 7 0 28 Sep 2023
Uncovering Neural Scaling Laws in Molecular Representation Learning Dingshuo Chen Yanqiao Zhu Jieyu Zhang Yuanqi Du Zhixun Li Qiang Liu Shu Wu Liang Wang 21 15 0 15 Sep 2023
Fractional Denoising for 3D Molecular Pre-training Shi Feng Yuyan Ni Yanyan Lan Zhiming Ma Wei-Ying Ma DiffM AI4CE 30 25 0 20 Jul 2023
ChiENN: Embracing Molecular Chirality with Graph Neural Networks Piotr Gaiñski Michał Koziarski Jacek Tabor Marek Śmieja GNN 27 3 0 05 Jul 2023
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules Haiyang Yu Meng Liu Youzhi Luo A. Strasser X. Qian Xiaoning Qian Shuiwang Ji 8 20 0 15 Jun 2023
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning Xiangzhe Kong Wen-bing Huang Yang Liu 13 13 0 02 Jun 2023
Approximation-Generalization Trade-offs under (Approximate) Group Equivariance Mircea Petrache Shubhendu Trivedi 26 22 0 27 May 2023
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning Jiahao Chen Yurou Liu Jiangmeng Li Bing-Huang Su Jirong Wen 16 0 0 22 May 2023
E(n) Equivariant Message Passing Simplicial Networks Floor Eijkelboom Rob D. Hesselink Erik J. Bekkers 17 14 0 11 May 2023
From Relational Pooling to Subgraph GNNs: A Universal Framework for More Expressive Graph Neural Networks Cai Zhou Xiyuan Wang Muhan Zhang 26 14 0 08 May 2023
3D Molecular Geometry Analysis with 2D Graphs Zhao Xu Yaochen Xie Youzhi Luo Xuan Zhang Xinyi Xu Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 11 1 0 01 May 2023
FAENet: Frame Averaging Equivariant GNN for Materials Modeling Alexandre Duval Victor Schmidt A. Garcia Santiago Miret Fragkiskos D. Malliaros Yoshua Bengio David Rolnick 20 52 0 28 Apr 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 25 54 0 10 Apr 2023
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising Hyeonsu Kim Jeheon Woo Seonghwan Kim Seokhyun Moon Jun Hyeong Kim Woo Youn Kim AI4CE 19 6 0 28 Mar 2023
Connectivity Optimized Nested Graph Networks for Crystal Structures R. Ruff Patrick Reiser Jan Stuhmer Pascal Friederich GNN 11 10 0 27 Feb 2023
Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs Saro Passaro C. L. Zitnick 3DPC 14 78 0 07 Feb 2023
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander ... D. Beker Andrew Fitzgibbon Shenyang Huang Ladislav Rampášek Dominique Beaini 28 8 0 06 Feb 2023
End-to-End Full-Atom Antibody Design Xiangzhe Kong Wenbing Huang Yang Liu 11 48 0 01 Feb 2023
Integration of Pre-trained Protein Language Models into Geometric Deep Learning Networks Fang Wu Yujun Tao Dragomir R. Radev Jinbo Xu Stan Z. Li AI4CE 25 32 0 07 Dec 2022
Capturing long-range interaction with reciprocal space neural network Hongyu Yu Liangliang Hong Shiyou Chen X. Gong Hongjun Xiang 16 11 0 30 Nov 2022
Synthetic data enable experiments in atomistic machine learning John L A Gardner Z. Beaulieu Volker L. Deringer 24 6 0 29 Nov 2022
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry Hatem Helal J. Firoz Jenna A. Bilbrey M. M. Krell Tom Murray Ang Li S. Xantheas Sutanay Choudhury GNN 25 5 0 25 Nov 2022
From Node Interaction to Hop Interaction: New Effective and Scalable Graph Learning Paradigm Jie Chen Zilong Li Ying Zhu Junping Zhang Jian Pu 10 8 0 21 Nov 2022
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 9 45 0 17 Nov 2022
Equivariant Networks for Crystal Structures Sekouba Kaba Siamak Ravanbakhsh AI4CE 25 23 0 15 Nov 2022