Title
Drug Discovery SMILES-to-Pharmacokinetics Diffusion Models with Deep Molecular Understanding Bing Hu Anita Layton Helen Chen MedIm 72 2 0 14 Aug 2024
Accelerating Complex Disease Treatment through Network Medicine and GenAI: A Case Study on Drug Repurposing for Breast Cancer A. Hamed T. Fandy 40 3 0 18 Jun 2024
Graph Neural Networks on Quantum Computers Yidong Liao Xiao-Ming Zhang Chris Ferrie GNN 76 5 0 27 May 2024
Simplicity within biological complexity Nataša Pržulj N. Malod-Dognin 68 0 0 15 May 2024
Synthetic Data from Diffusion Models Improve Drug Discovery Prediction Bing Hu Ashish Saragadam Anita Layton Helen Chen DiffM 61 1 0 06 May 2024
Graph Vertex Embeddings: Distance, Regularization and Community Detection Radoslaw Nowak Adam Malkowski Daniel Cie'slak Piotr Sokól Pawel Wawrzyñski 49 0 0 09 Apr 2024
Graph Learning under Distribution Shifts: A Comprehensive Survey on Domain Adaptation, Out-of-distribution, and Continual Learning Man Wu Xin-Yang Zheng Qin Zhang Xiao Shen Xiong Luo Xingquan Zhu Shirui Pan OOD 154 12 0 26 Feb 2024
Knowledge Graphs are not Created Equal: Exploring the Properties and Structure of Real KGs Nedelina Teneva Estevam R. Hruschka 66 1 0 10 Nov 2023
Modeling Path Importance for Effective Alzheimer's Disease Drug Repurposing Shunian Xiang Patrick J. Lawrence Bo Peng Chienwei Chiang Do Kyoon Kim Li Shen Xia Ning 19 0 0 23 Oct 2023
Learning Invariant Molecular Representation in Latent Discrete Space Zhuang Xiang Qiang Zhang Keyan Ding Yatao Bian Xiao Wang Jingsong Lv Hongyang Chen Huajun Chen OOD 99 20 0 22 Oct 2023
Graph AI in Medicine Ruth Johnson Michelle M. Li Ayush Noori Owen Queen Marinka Zitnik 89 4 0 20 Oct 2023
Knowledge Graphs for the Life Sciences: Recent Developments, Challenges and Opportunities Jiaoyan Chen Hang Dong Janna Hastings Ernesto Jiménez-Ruiz Vanessa Lopez Pierre Monnin Catia Pesquita Petr vSkoda Valentina A. M. Tamma 90 12 0 29 Sep 2023
BioBLP: A Modular Framework for Learning on Multimodal Biomedical Knowledge Graphs Daniel Daza Dimitrios Alivanistos Payal Mitra Thom Pijnenburg Michael Cochez Paul T. Groth 86 7 0 06 Jun 2023
Accelerating science with human-aware artificial intelligence J. Sourati James A. Evans 61 47 0 02 Jun 2023
Stochastic Subgraph Neighborhood Pooling for Subgraph Classification Shweta Ann Jacob Paul Louis Amirali Salehi-Abari GNN 68 4 0 17 Apr 2023
GNNDelete: A General Strategy for Unlearning in Graph Neural Networks Jiali Cheng George Dasoulas Huan He Chirag Agarwal Marinka Zitnik MU 116 38 0 26 Feb 2023
Everything is Connected: Graph Neural Networks Petar Velickovic GNN AI4CE 109 190 0 19 Jan 2023
KGML-xDTD: A Knowledge Graph-based Machine Learning Framework for Drug Treatment Prediction and Mechanism Description Chunyu Ma Zhihan Zhou Han Liu D. Koslicki 52 16 0 30 Nov 2022
Evaluating Explainability for Graph Neural Networks Chirag Agarwal Owen Queen Himabindu Lakkaraju Marinka Zitnik 96 112 0 19 Aug 2022
Complementary artificial intelligence designed to augment human discovery J. Sourati James A. Evans HAI 48 1 0 02 Jul 2022
The maximum capability of a topological feature in link prediction Yijun Ran Xiao-ke Xu Tao Jia 33 17 0 30 Jun 2022
Sampling Enclosing Subgraphs for Link Prediction Paul Louis Shweta Ann Jacob Amirali Salehi-Abari GNN 99 15 0 23 Jun 2022
A Distant Supervision Corpus for Extracting Biomedical Relationships Between Chemicals, Diseases and Genes Dongxu Zhang Sunil Mohan M. Torkar Andrew McCallum 62 11 0 13 Apr 2022
Deep learning for drug repurposing: methods, databases, and applications Xiao Pan Xuan Lin Dongsheng Cao Xiangxiang Zeng Philip S. Yu Lifang He R. Nussinov F. Cheng 62 132 0 08 Feb 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 130 75 0 24 Jan 2022
Multi-task Joint Strategies of Self-supervised Representation Learning on Biomedical Networks for Drug Discovery Xiaoqi Wang Yingjie Cheng Yaning Yang Yue Yu Fei Li Shaoliang Peng 44 42 0 12 Jan 2022
Automated Graph Machine Learning: Approaches, Libraries, Benchmarks and Directions Xin Wang Ziwei Zhang Haoyang Li Wenwu Zhu 134 2 0 04 Jan 2022
AI-Bind: Improving Binding Predictions for Novel Protein Targets and Ligands Ayan Chatterjee Robin Walters Zohair Shafi O. Ahmed Michael Sebek D. Gysi Rose Yu Tina Eliassi-Rad A. Barabási G. Menichetti AI4CE 44 4 0 25 Dec 2021
Explainable Biomedical Recommendations via Reinforcement Learning Reasoning on Knowledge Graphs G. Edwards Sebastian Nilsson Benedek Rozemberczki Eliseo Papa 72 12 0 20 Nov 2021
Heterogeneous network-based drug repurposing for COVID-19 Shuting Jin Xiangxiang Zeng Wei Huang Feng Xia Changzhi Jiang Xiangrong Liu Shaoliang Peng 17 0 0 20 Jul 2021
Accelerating science with human versus alien artificial intelligences J. Sourati James A. Evans 105 6 0 12 Apr 2021
Automated Machine Learning on Graphs: A Survey Ziwei Zhang Xin Eric Wang Wenwu Zhu 109 87 0 01 Mar 2021
Towards a Unified Framework for Fair and Stable Graph Representation Learning Chirag Agarwal Himabindu Lakkaraju Marinka Zitnik 183 163 0 25 Feb 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 94 284 0 18 Feb 2021
Contrastive Learning Improves Critical Event Prediction in COVID-19 Patients Tingyi Wanyan Hossein Honarvar S. Jaladanki Chengxi Zang Nidhi Naik ... Marinka Zitnik Ariful Azad Fei Wang Ying Ding Benjamin S. Glicksberg 28 0 0 11 Jan 2021
Utilising Graph Machine Learning within Drug Discovery and Development Thomas Gaudelet Ben Day Arian R. Jamasb Jyothish Soman Cristian Regep ... Jian Tang D. Roblin Tom L. Blundell M. Bronstein J. Taylor-King AI4CE 97 38 0 09 Dec 2020
Dr-COVID: Graph Neural Networks for SARS-CoV-2 Drug Repurposing Siddhant Doshi S. Chepuri 32 6 0 03 Dec 2020
Discovering Synergistic Drug Combinations for COVID with Biological Bottleneck Models Wengong Jin Regina Barzilay Tommi Jaakkola 26 4 0 09 Nov 2020
Drug Repurposing for COVID-19 via Knowledge Graph Completion Rui Zhang D. Hristovski Dalton Schutte Andrej Kastrin M. Fiszman H. Kilicoglu 25 4 0 19 Oct 2020
SumGNN: Multi-typed Drug Interaction Prediction via Efficient Knowledge Graph Summarization Yue Yu Kexin Huang Chao Zhang Lucas Glass Jimeng Sun Cao Xiao 107 126 0 04 Oct 2020
Graph representation forecasting of patient's medical conditions: towards a digital twin Pietro Barbiero Ramon Vinas Torné Pietro Lio AI4CE 56 12 0 17 Sep 2020
Permutation-equivariant and Proximity-aware Graph Neural Networks with Stochastic Message Passing Ziwei Zhang Chenhao Niu Peng Cui Jian Pei Bo Zhang Wenwu Zhu 68 2 0 05 Sep 2020
Artificial Intelligence in the Battle against Coronavirus (COVID-19): A Survey and Future Research Directions Thanh Thi Nguyen Quoc Viet Hung Nguyen Dung Nguyen Samuel Yang Peter W. Eklund Thien Huynh-The Thanh Tam Nguyen Quoc-Viet Pham Imran Razzak Edbert B. Hsu 91 192 0 30 Jul 2020
Graph Neural Networks Including Sparse Interpretability Chris Lin Gerald J. Sun K. Bulusu J. Dry Marylens Hernandez 49 8 0 30 Jun 2020