3D Infomax improves GNNs for Molecular Property Prediction

3D Infomax improves GNNs for Molecular Property Prediction

8 October 2021

Dominique Beaini

Prudencio Tossou

Christian Dallago

Stephan Günnemann

Papers citing "3D Infomax improves GNNs for Molecular Property Prediction"

14 / 114 papers shown

Title
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction J. Broberg Maria Bånkestad Erik Ylipää AI4CE 11 5 0 06 Jul 2022
CoSP: Co-supervised pretraining of pocket and ligand Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 10 16 0 23 Jun 2022
Long Range Graph Benchmark Vijay Prakash Dwivedi Ladislav Rampášek Mikhail Galkin Alipanah Parviz Guy Wolf A. Luu Dominique Beaini 11 193 0 16 Jun 2022
Evaluating Self-Supervised Learning for Molecular Graph Embeddings Hanchen Wang Jean Kaddour Shengchao Liu Jian Tang Joan Lasenby Qi Liu 8 20 0 16 Jun 2022
KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction Han Li Dan Zhao Jianyang Zeng 17 59 0 02 Jun 2022
3D Graph Contrastive Learning for Molecular Property Prediction Kisung Moon Sunyoung Kwon 9 17 0 31 May 2022
Crystal Twins: Self-supervised Learning for Crystalline Material Property Prediction Rishikesh Magar Yuyang Wang Amir Barati Farimani 13 40 0 04 May 2022
Graph Neural Networks in Particle Physics: Implementations, Innovations, and Challenges S. Thais P. Calafiura G. Chachamis G. Dezoort Javier Mauricio Duarte S. Ganguly Michael Kagan D. Murnane Mark S. Neubauer K. Terao PINN AI4CE 12 30 0 23 Mar 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 32 78 0 18 Feb 2022
On Representation Knowledge Distillation for Graph Neural Networks Chaitanya K. Joshi Fayao Liu Xu Xun Jie Lin Chuan-Sheng Foo 14 53 0 09 Nov 2021
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 106 294 0 07 Oct 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 11 265 0 17 Jun 2021
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 161 1,095 0 27 Apr 2021
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 152 1,748 0 02 Mar 2017