Title
Best of Both Worlds: Advantages of Hybrid Graph Sequence Models Ali Behrouz Ali Parviz Mahdi Karami Clayton Sanford Bryan Perozzi Vahab Mirrokni 81 2 0 23 Nov 2024
How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval Philip Fradkin Puria Azadi Karush Suri Frederik Wenkel A. Bashashati Maciej Sypetkowski Dominique Beaini 33 1 0 10 Sep 2024
Generative Active Learning for the Search of Small-molecule Protein Binders Maksym Korablyov Cheng-Hao Liu Moksh Jain A. V. D. Sloot Eric Jolicoeur ... Marwin H. S. Segler Michael M. Bronstein A. Marinier Mike Tyers Yoshua Bengio 21 4 0 02 May 2024
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets Dominique Beaini Shenyang Huang Joao Alex Cunha Zhiyi Li Gabriela Moisescu-Pareja ... Thérence Bois Andrew Fitzgibbon Bla.zej Banaszewski Chad Martin Dominic Masters AI4CE 28 19 0 06 Oct 2023
GRPE: Relative Positional Encoding for Graph Transformer Wonpyo Park Woonggi Chang Donggeon Lee Juntae Kim Seung-won Hwang 41 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 197 309 0 15 Oct 2021
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 174 1,106 0 27 Apr 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 206 1,240 0 08 Jan 2021
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 276 5,661 0 05 Dec 2016