Drug discovery with explainable artificial intelligence

1 July 2020

Papers citing "Drug discovery with explainable artificial intelligence"

50 / 100 papers shown

Title
Semiparametric Regression for Spatial Data via Deep Learning Kexuan Li Jun Zhu A. Ives V. Radeloff Fangfang Wang 10 8 0 10 Jan 2023
Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space Ayana Ghosh Sergei V. Kalinin M. Ziatdinov 15 8 0 06 Jan 2023
t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation Juan-Ni Wu Tong Wang Yue (Eleanor) Chen Li-Juan Tang Hai-Long Wu Ru-Qin Yu 9 0 0 04 Jan 2023
Structure-based drug discovery with deep learning Rıza Özçelik D. V. Tilborg José Jiménez-Luna F. Grisoni AI4CE 8 34 0 26 Dec 2022
Forecasting West Nile Virus with Graph Neural Networks: Harnessing Spatial Dependence in Irregularly Sampled Geospatial Data A. Tonks Trevor Harris Bo Li W. Brown Rebecca Smith 13 3 0 21 Dec 2022
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 8 1 0 17 Dec 2022
Scaffold-Based Multi-Objective Drug Candidate Optimization Agustin Kruel Andrew D. McNaughton Neeraj Kumar 20 1 0 15 Dec 2022
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 8 14 0 25 Nov 2022
MEGAN: Multi-Explanation Graph Attention Network Jonas Teufel Luca Torresi Patrick Reiser Pascal Friederich 6 8 0 23 Nov 2022
Variable selection for nonlinear Cox regression model via deep learning Kexuan Li 23 5 0 17 Nov 2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks Ryien Hosseini F. Simini Austin R. Clyde A. Ramanathan 11 5 0 04 Nov 2022
Explainable AI over the Internet of Things (IoT): Overview, State-of-the-Art and Future Directions Senthil Kumar Jagatheesaperumal Viet Quoc Pham Rukhsana Ruby Zhaohui Yang Chunmei Xu Zhaoyang Zhang 11 50 0 02 Nov 2022
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery Y. Fan Jonathan E. Allen K. McLoughlin Da Shi B. Bennion Xiaohua Zhang F. Lightstone 6 0 0 31 Oct 2022
ProGReST: Prototypical Graph Regression Soft Trees for Molecular Property Prediction Dawid Rymarczyk D. Dobrowolski Tomasz Danel 22 3 0 07 Oct 2022
Predicting CO $_2$ Absorption in Ionic Liquids with Molecular Descriptors and Explainable Graph Neural Networks Yue-Cheng Jian Yuyang Wang A. Farimani 17 2 0 29 Sep 2022
Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study Jianyuan Deng Zhibo Yang Hehe Wang Iwao Ojima Dimitris Samaras Fusheng Wang 8 1 0 26 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 41 20 0 12 Sep 2022
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention Weimin Zhu Yi Zhang Duancheng Zhao Jianrong Xu Ling Wang 19 0 0 30 Aug 2022
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions Lihang Liu Donglong He Xiaomin Fang Shanzhuo Zhang Fan Wang Jingzhou He Hua-Hong Wu 13 3 0 11 Aug 2022
DeepProphet2 -- A Deep Learning Gene Recommendation Engine Daniel Brambilla Davide Giacomini Luca Muscarnera Andrea Mazzoleni 6 1 0 03 Aug 2022
XADLiME: eXplainable Alzheimer's Disease Likelihood Map Estimation via Clinically-guided Prototype Learning A. Mulyadi Wonsik Jung Kwanseok Oh Jee Seok Yoon Heung-Il Suk MedIm 4 2 0 27 Jul 2022
Interpretable Boosted Decision Tree Analysis for the Majorana Demonstrator I. Arnquist F. Avignone A. Barabash C. Barton K. Bhimani ... S. Vasilyev J. Wilkerson C. Wiseman W. Xu C.-H. Yu 9 3 0 21 Jul 2022
Towards Learning Self-Organized Criticality of Rydberg Atoms using Graph Neural Networks Simon Ohler Daniel Brady Winfried Lotzsch M. Fleischhauer Johannes Otterbach AI4CE 8 1 0 05 Jul 2022
DORA: Exploring Outlier Representations in Deep Neural Networks Kirill Bykov Mayukh Deb Dennis Grinwald Klaus-Robert Muller Marina M.-C. Höhne 9 12 0 09 Jun 2022
Innovations in Integrating Machine Learning and Agent-Based Modeling of Biomedical Systems N. Sivakumar C. Mura S. Peirce AI4CE 31 21 0 02 Jun 2022
Interpretation Quality Score for Measuring the Quality of interpretability methods Sean Xie Soroush Vosoughi Saeed Hassanpour XAI 11 5 0 24 May 2022
Deep Feature Screening: Feature Selection for Ultra High-Dimensional Data via Deep Neural Networks Kexuan Li Fangfang Wang Lingli Yang Ruiqi Liu 11 33 0 04 Apr 2022
Towards Interpretable Deep Reinforcement Learning Models via Inverse Reinforcement Learning Yuansheng Xie Soroush Vosoughi Saeed Hassanpour 9 2 0 30 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 19 75 0 28 Mar 2022
Molecule Generation for Drug Design: a Graph Learning Perspective Nianzu Yang Huaijin Wu Xiaoyong Pan Ye Yuan Junchi Yan 14 13 0 18 Feb 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 11 41 0 12 Jan 2022
Faster Deep Ensemble Averaging for Quantification of DNA Damage from Comet Assay Images With Uncertainty Estimates Srikanth Namuduri Prateek Mehta L. Barbé Stephanie Lam Zohreh Faghihmonzavi S. Finkbeiner S. Bhansali 18 1 0 23 Dec 2021
Holistic Deep Learning Dimitris Bertsimas Kimberly Villalobos Carballo L. Boussioux M. Li Alex Paskov I. Paskov 17 1 0 29 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 28 4 0 10 Oct 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 14 213 0 26 Jul 2021
Trustworthy AI: A Computational Perspective Haochen Liu Yiqi Wang Wenqi Fan Xiaorui Liu Yaxin Li Shaili Jain Yunhao Liu Anil K. Jain Jiliang Tang FaML 90 193 0 12 Jul 2021
Explainable AI (XAI) for PHM of Industrial Asset: A State-of-The-Art, PRISMA-Compliant Systematic Review Ahmad Nazrie Mohd Nor S. R. Pedapati M. Muhammad 19 13 0 08 Jul 2021
Quantitative Evaluation of Explainable Graph Neural Networks for Molecular Property Prediction Jiahua Rao Shuangjia Zheng Yuedong Yang 6 34 0 01 Jul 2021
Projection-wise Disentangling for Fair and Interpretable Representation Learning: Application to 3D Facial Shape Analysis Xianjing Liu Bo-wen Li Esther E. Bron W. Niessen E. Wolvius Gennady Roshchupkin CVBM 19 10 0 25 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 21 98 0 09 Jun 2021
Principled Hyperedge Prediction with Structural Spectral Features and Neural Networks Changlin Wan Muhan Zhang Weiyu Hao Sha Cao Pan Li Chi Zhang 13 13 0 08 Jun 2021
Machine Assistance for Credit Card Approval? Random Wheel can Recommend and Explain Anupam Khan S. Ghosh 14 1 0 11 May 2021
Explanation from Specification Harish Naik Gyorgy Turán XAI 8 0 0 13 Dec 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 6 21 0 24 Nov 2020
Automated Detection and Forecasting of COVID-19 using Deep Learning Techniques: A Review A. Shoeibi Marjane Khodatars M. Jafari Navid Ghassemi Delaram Sadeghi ... Z. Sani F. Khozeimeh S. Nahavandi U. Acharya Juan M Gorriz 33 176 0 16 Jul 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,205 0 12 Feb 2018
Towards A Rigorous Science of Interpretable Machine Learning Finale Doshi-Velez Been Kim XAI FaML 222 3,658 0 28 Feb 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,635 0 05 Dec 2016
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 247 9,042 0 06 Jun 2015
Convolutional Neural Networks for Sentence Classification Yoon Kim AILaw VLM 238 13,283 0 25 Aug 2014