GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property Prediction

18 November 2022

Papers citing "GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property Prediction"

21 / 21 papers shown

Title
Efficient Training of Transformers for Molecule Property Prediction on Small-scale Datasets Shivesh Prakash 30 0 0 07 Sep 2024
Geometry Informed Tokenization of Molecules for Language Model Generation Xiner Li Limei Wang Youzhi Luo Carl N. Edwards Shurui Gui Yuchao Lin Heng Ji Shuiwang Ji 29 5 0 19 Aug 2024
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning Tianlang Chen Shengjie Luo Di He Shuxin Zheng Tie-Yan Liu Liwei Wang AI4CE 29 5 0 24 Jun 2024
Differentiable Cluster Graph Neural Network Yanfei Dong Mohammed Haroon Dupty Lambert Deng Zhuanghua Liu Yong Liang Goh Wee Sun Lee GNN 24 1 0 25 May 2024
On the Scalability of GNNs for Molecular Graphs Maciej Sypetkowski Frederik Wenkel Farimah Poursafaei Nia Dickson Karush Suri Philip Fradkin Dominique Beaini GNN AI4CE 34 11 0 17 Apr 2024
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey Taojie Kuang Pengfei Liu Zhixiang Ren AI4CE 37 1 0 11 Feb 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J. Zaki D. Subramanian ViT 14 4 0 07 Feb 2024
Position: Graph Foundation Models are Already Here Haitao Mao Zhikai Chen Wenzhuo Tang Jianan Zhao Yao Ma Tong Zhao Neil Shah Mikhail Galkin Jiliang Tang AI4CE 44 25 0 03 Feb 2024
$Generating QM1B with PySCF$_{\text{IPU}}$$ Generating QM1B with PySCF $_{\text{IPU}}$ Alexander Mathiasen Hatem Helal Kerstin Klaser Paul Balanca Josef Dean Carlo Luschi Dominique Beaini Andrew Fitzgibbon Dominic Masters 12 1 0 02 Nov 2023
Is Self-Supervised Pretraining Good for Extrapolation in Molecular Property Prediction? Shun Takashige Masatoshi Hanai Toyotaro Suzumura Limin Wang Kenjiro Taura 9 1 0 16 Aug 2023
Automated 3D Pre-Training for Molecular Property Prediction Xu Wang Huan Zhao Weiwei Tu Quanming Yao AI4CE 19 35 0 13 Jun 2023
PubChemQC B3LYP/6-31G//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G calculations Maho Nakata Toshiyuki Maeda 8 27 0 29 May 2023
Graph Inductive Biases in Transformers without Message Passing Liheng Ma Chen Lin Derek Lim Adriana Romero Soriano P. Dokania Mark J. Coates Philip H. S. Torr Ser-Nam Lim AI4CE 12 86 0 27 May 2023
Union Subgraph Neural Networks Jiaxing Xu Aihu Zhang Qingtian Bian Vijay Prakash Dwivedi Yiping Ke GNN 19 6 0 25 May 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
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+ Shuqi Lu Zhifeng Gao Di He Linfeng Zhang Guolin Ke 21 24 0 16 Mar 2023
Attending to Graph Transformers Luis Muller Mikhail Galkin Christopher Morris Ladislav Rampášek 44 84 0 08 Feb 2023
GRPE: Relative Positional Encoding for Graph Transformer Wonpyo Park Woonggi Chang Donggeon Lee Juntae Kim Seung-won Hwang 39 74 0 30 Jan 2022
Graph Neural Networks with Learnable Structural and Positional Representations Vijay Prakash Dwivedi A. Luu T. Laurent Yoshua Bengio Xavier Bresson GNN 179 304 0 15 Oct 2021
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 163 1,095 0 27 Apr 2021
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,635 0 05 Dec 2016