PotentialNet for Molecular Property Prediction

12 March 2018

Papers citing "PotentialNet for Molecular Property Prediction"

25 / 25 papers shown

Title
Knowledge-enhanced Relation Graph and Task Sampling for Few-shot Molecular Property Prediction Zeyu Wang Tianyi Jiang Yao Lu Xiaoze Bao Shanqing Yu Bin Wei Qi Xuan 42 1 0 24 May 2024
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 27 1 0 17 Nov 2023
Structured Chemistry Reasoning with Large Language Models Siru Ouyang Zhuosheng Zhang Bing Yan Xuan Liu Yejin Choi Jiawei Han Lianhui Qin LRM 28 14 0 16 Nov 2023
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning Jiahao Chen Yurou Liu Jiangmeng Li Bing-Huang Su Jirong Wen 29 0 0 22 May 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 54 141 0 11 Apr 2023
Graph Representation Learning for Interactive Biomolecule Systems Xinye Xiong Bingxin Zhou Yu Guang Wang AI4CE GNN 41 0 0 05 Apr 2023
Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations Jinjiang Guo Jie Li 27 0 0 02 Feb 2023
Structure-based drug design with geometric deep learning Clemens Isert Kenneth Atz G. Schneider 53 104 0 19 Oct 2022
Improving Molecular Representation Learning with Metric Learning-enhanced Optimal Transport Fang Wu Nicolas Courty Shuting Jin Stan Z. Li OOD OT 21 8 0 13 Feb 2022
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 29 1 0 07 Dec 2021
IAC: A Framework for Enabling Patient Agency in the Use of AI-Enabled Healthcare Chinasa T. Okolo Michelle González Amador 21 0 0 29 Oct 2021
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs Anahita Iravanizad E. Medina Martin Stoll GNN 36 1 0 15 Sep 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science Mufei Li Jinjing Zhou Jiajing Hu Wenxuan Fan Yangkang Zhang Yaxin Gu George Karypis GNN AI4CE 33 159 0 27 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 29 100 0 09 Jun 2021
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 20 49 0 15 Dec 2020
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 27 36 0 09 Dec 2020
Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 17 3 0 24 Oct 2020
PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions Seokhyun Moon Wonho Zhung Soojung Yang Jaechang Lim W. Kim 15 97 0 22 Aug 2020
A Tailored Convolutional Neural Network for Nonlinear Manifold Learning of Computational Physics Data using Unstructured Spatial Discretizations John Tencer Kevin Potter AI4CE 18 13 0 11 Jun 2020
Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference Derek Jones Hyojin Kim Xiaohua Zhang A. Zemla Garrett A. Stevenson W. D. Bennett D. Kirshner Sergio E. Wong F. Lightstone Jonathan E. Allen AI4CE 15 190 0 17 May 2020
InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation Hyeoncheol Cho E. Lee I. Choi GNN FAtt 25 4 0 12 May 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 19 167 0 19 Feb 2020
Machine learning for molecular simulation Frank Noé A. Tkatchenko K. Müller C. Clementi AI4CE 16 642 0 07 Nov 2019
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 231 1,780 0 02 Mar 2017