Massively Multitask Networks for Drug Discovery

6 February 2015

Papers citing "Massively Multitask Networks for Drug Discovery"

48 / 48 papers shown

Title
Limits of trust in medical AI Joshua Hatherley 50 131 0 20 Mar 2025
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 19 7 0 28 Dec 2023
Beyond Mahalanobis-Based Scores for Textual OOD Detection Pierre Colombo Eduardo Dadalto Camara Gomes Guillaume Staerman Nathan Noiry Pablo Piantanida OODD 52 5 0 24 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 25 8 0 23 Nov 2022
MULTIPAR: Supervised Irregular Tensor Factorization with Multi-task Learning Yifei Ren Jian Lou Li Xiong Joyce C. Ho Xiaoqian Jiang Sivasubramanium Bhavan OOD 24 3 0 01 Aug 2022
ME-GAN: Learning Panoptic Electrocardio Representations for Multi-view ECG Synthesis Conditioned on Heart Diseases Jintai Chen Kuan-Yu Liao Kun Wei Haochao Ying Danny Chen Jian Wu MedIm 21 18 0 21 Jul 2022
Nearly Minimax Algorithms for Linear Bandits with Shared Representation Jiaqi Yang Qi Lei Jason D. Lee S. Du 37 16 0 29 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
Structured Multi-task Learning for Molecular Property Prediction Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 17 24 0 22 Feb 2022
Non-Stationary Representation Learning in Sequential Linear Bandits Yuzhen Qin Tommaso Menara Samet Oymak ShiNung Ching Fabio Pasqualetti OffRL 40 17 0 13 Jan 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 126 302 0 07 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 36 54 0 04 Oct 2021
SLAW: Scaled Loss Approximate Weighting for Efficient Multi-Task Learning M. Crawshaw Jana Kosecka 23 7 0 16 Sep 2021
Learning Attributed Graph Representations with Communicative Message Passing Transformer Jianwen Chen Shuangjia Zheng Ying Song Jiahua Rao Yuedong Yang 30 46 0 19 Jul 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 26 100 0 09 Jun 2021
Supervised Anomaly Detection via Conditional Generative Adversarial Network and Ensemble Active Learning Zhi Chen Jiang Duan Li Kang Guoping Qiu AI4CE 47 31 0 24 Apr 2021
Artificial Intelligence Narratives: An Objective Perspective on Current Developments Noah Klarmann AI4TS 22 2 0 18 Mar 2021
Where is the Model Looking At?--Concentrate and Explain the Network Attention Wenjia Xu Jiuniu Wang Yang Wang Guangluan Xu Wei Dai Yirong Wu XAI 24 17 0 29 Sep 2020
Probabilistic Active Meta-Learning Jean Kaddour Steindór Sæmundsson M. Deisenroth 22 34 0 17 Jul 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Tingyang Xu Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 19 25 0 18 Jun 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 29 171 0 30 Mar 2020
A Survey of Deep Learning for Scientific Discovery M. Raghu Erica Schmidt OOD AI4CE 38 120 0 26 Mar 2020
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 27 20 0 20 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 35 201 0 02 Jun 2019
Efficient Toxicity Prediction via Simple Features Using Shallow Neural Networks and Decision Trees Abdul Karim Avinash Mishra M. A. Hakim Newton A. Sattar 16 55 0 26 Jan 2019
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry Kevin McCloskey Ankur Taly Federico Monti M. Brenner Lucy J. Colwell 27 85 0 27 Nov 2018
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images I. Cortés-Ciriano A. Bender MedIm 30 51 0 22 Nov 2018
CheMixNet: Mixed DNN Architectures for Predicting Chemical Properties using Multiple Molecular Representations Arindam Paul Dipendra Jha Reda Al-Bahrani W. Liao A. Choudhary Ankit Agrawal 19 43 0 14 Nov 2018
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction Soumya Sanyal J. Balachandran N. Yadati Abhishek Kumar Padmini Rajagopalan Suchismita Sanyal Partha P. Talukdar 24 48 0 14 Nov 2018
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks Clyde Fare Lukas Turcani Edward O. Pyzer-Knapp 26 13 0 17 Sep 2018
Multimodal Deep Neural Networks using Both Engineered and Learned Representations for Biodegradability Prediction Garrett B. Goh Khushmeen Sakloth Charles Siegel Abhinav Vishnu J. Pfaendtner HAI 28 11 0 13 Aug 2018
Perceive Your Users in Depth: Learning Universal User Representations from Multiple E-commerce Tasks Yabo Ni Dan Ou Shichen Liu Xiang Li Wenwu Ou Anxiang Zeng Luo Si 30 139 0 28 May 2018
Not to Cry Wolf: Distantly Supervised Multitask Learning in Critical Care Patrick Schwab E. Keller C. Muroi David J. Mack C. Strässle W. Karlen 21 23 0 14 Feb 2018
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment John E. Herr Kun Yao R. McIntyre David W Toth John A. Parkhill 20 63 0 19 Dec 2017
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 21 90 0 07 Dec 2017
A trans-disciplinary review of deep learning research for water resources scientists Chaopeng Shen AI4CE 33 682 0 06 Dec 2017
Overcoming data scarcity with transfer learning Maxwell Hutchinson Erin Antono Brenna M. Gibbons S. Paradiso Julia Ling B. Meredig 18 81 0 02 Nov 2017
Ligand Pose Optimization with Atomic Grid-Based Convolutional Neural Networks Matthew Ragoza Lillian Turner D. Koes 27 16 0 20 Oct 2017
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017
Learning Graph-Level Representation for Drug Discovery Junying Li Deng Cai Xiaofei He GNN AI4CE 23 115 0 12 Sep 2017
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space José Miguel Hernández-Lobato James Requeima Edward O. Pyzer-Knapp Alán Aspuru-Guzik 33 177 0 06 Jun 2017
DeepCCI: End-to-end Deep Learning for Chemical-Chemical Interaction Prediction Sunyoung Kwon Sungroh Yoon 19 52 0 27 Apr 2017
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 202 1,778 0 02 Mar 2017
Learning Deep Architectures for Interaction Prediction in Structure-based Virtual Screening Adam Gonczarek Jakub M. Tomczak Szymon Zareba J. Kaczmar P. Dabrowski Michał J. Walczak 19 68 0 23 Oct 2016
Modeling Industrial ADMET Data with Multitask Networks S. Kearnes Brian B. Goldman Vijay S. Pande 9 55 0 28 Jun 2016
Deep Cross Residual Learning for Multitask Visual Recognition Brendan Jou Shih-Fu Chang ObjD 29 91 0 05 Apr 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 52 1,435 0 02 Mar 2016
Toxicity Prediction using Deep Learning Thomas Unterthiner Andreas Mayr G. Klambauer Sepp Hochreiter 32 156 0 04 Mar 2015