Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery

2 December 2020

Papers citing "Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery"

21 / 21 papers shown

Title
Single-loop Stochastic Algorithms for Difference of Max-Structured Weakly Convex Functions Quanqi Hu Qi Qi Zhaosong Lu Tianbao Yang 34 1 0 28 May 2024
LLM-Prop: Predicting Physical And Electronic Properties Of Crystalline Solids From Their Text Descriptions Andre Niyongabo Rubungo Craig Arnold Barry P. Rand Adji Bousso Dieng AI4CE 28 28 0 21 Oct 2023
AUC Optimization from Multiple Unlabeled Datasets Zheng Xie Yu Liu Ming Li 65 0 0 25 May 2023
Provable Multi-instance Deep AUC Maximization with Stochastic Pooling Dixian Zhu Bokun Wang Zhi Chen Yaxing Wang Milan Sonka Xiaodong Wu Tianbao Yang 14 3 0 14 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 19 1 0 01 May 2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks Weitao Du Yuanqi Du Limei Wang Dieqiao Feng Guifeng Wang Shuiwang Ji Carla P. Gomes Zhixin Ma AI4CE 24 33 0 07 Apr 2023
Graph Contrastive Learning for Multi-omics Data Nishant Rajadhyaksha Aarushi Chitkara 21 6 0 03 Jan 2023
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 11 14 0 25 Nov 2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks Ryien Hosseini F. Simini Austin R. Clyde A. Ramanathan 19 5 0 04 Nov 2022
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 38 89 0 17 Jun 2022
Multi-block Min-max Bilevel Optimization with Applications in Multi-task Deep AUC Maximization Quanqi Hu Yongjian Zhong Tianbao Yang 25 16 0 01 Jun 2022
AUC Maximization in the Era of Big Data and AI: A Survey Tianbao Yang Yiming Ying 33 178 0 28 Mar 2022
Benchmarking Deep AUROC Optimization: Loss Functions and Algorithmic Choices Dixian Zhu Xiaodong Wu Tianbao Yang 26 10 0 27 Mar 2022
When AUC meets DRO: Optimizing Partial AUC for Deep Learning with Non-Convex Convergence Guarantee Dixian Zhu Gang Li Bokun Wang Xiaodong Wu Tianbao Yang 17 28 0 01 Mar 2022
Task-Agnostic Graph Explanations Yaochen Xie S. Katariya Xianfeng Tang E-Wen Huang Nikhil S. Rao Karthik Subbian Shuiwang Ji 40 25 0 16 Feb 2022
Self-Supervised Learning of Graph Neural Networks: A Unified Review Yaochen Xie Zhao Xu Jingtun Zhang Zhengyang Wang Shuiwang Ji SSL 19 324 0 22 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 176 187 0 01 Feb 2021
Benchmarking Graph Neural Networks Vijay Prakash Dwivedi Chaitanya K. Joshi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson 189 914 0 02 Mar 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 221 1,337 0 12 Feb 2018
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 166 1,775 0 02 Mar 2017