Multi-task Neural Networks for QSAR Predictions

4 June 2014

Papers citing "Multi-task Neural Networks for QSAR Predictions"

50 / 54 papers shown

Title
QComp: A QSAR-Based Data Completion Framework for Drug Discovery Bingjia Yang Yunsie Chung Archer Y. Yang Bo Yuan Xiang Yu 28 0 0 20 May 2024
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction Alexander Telepov Artem Tsypin Kuzma Khrabrov Sergey Yakukhnov Pavel Strashnov ... Egor Rumiantsev Daniel Ezhov Manvel Avetisian Olga Popova Artur Kadurin 25 4 0 18 Jan 2024
Large-Batch, Iteration-Efficient Neural Bayesian Design Optimization Navid Ansari Hans-Peter Seidel Vahid Babaei 19 2 0 01 Jun 2023
Context-enriched molecule representations improve few-shot drug discovery Johannes Schimunek Philipp Seidl Lukas Friedrich Daniel Kuhn F. Rippmann Sepp Hochreiter G. Klambauer 47 26 0 24 Apr 2023
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language Philipp Seidl Andreu Vall Sepp Hochreiter G. Klambauer 57 37 0 06 Mar 2023
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 27 25 0 29 Nov 2022
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction Yuancheng Sun Yimeng Chen Weizhi Ma Wenhao Huang Kang Liu Zhiming Ma Wei-Ying Ma Yanyan Lan 20 7 0 18 Oct 2022
Industry-Scale Orchestrated Federated Learning for Drug Discovery M. Oldenhof G. Ács Balázs Pejó A. Schuffenhauer Nicholas Holway ... Yves Moreau O. Engkvist Hugo Ceulemans Camille Marini M. Galtier FedML 33 38 0 17 Oct 2022
MLT-LE: predicting drug-target binding affinity with multi-task residual neural networks E. Vinogradova K. Pats Ferdinand Molnár S. Fazli 16 0 0 13 Sep 2022
SparseChem: Fast and accurate machine learning model for small molecules Adam Arany Jaak Simm M. Oldenhof Yves Moreau 11 7 0 09 Mar 2022
Structured Multi-task Learning for Molecular Property Prediction Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 13 24 0 22 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 60 73 0 24 Jan 2022
Improving Compound Activity Classification via Deep Transfer and Representation Learning Vishal Dey R. Machiraju Xia Ning AAML 17 3 0 14 Nov 2021
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction Yaqing Wang Abulikemu Abuduweili Quanming Yao Dejing Dou 26 67 0 16 Jul 2021
Light Gradient Boosting Machine as a Regression Method for Quantitative Structure-Activity Relationships R. Sheridan Andy Liaw M. Tudor AI4CE 10 10 0 28 Apr 2021
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery Amanda J. Minnich K. McLoughlin Margaret J. Tse Jason Deng Andrew Weber ... Bharath Ramsundar T. Rush Stacie Calad-Thomson J. Brase Jonathan E. Allen 19 68 0 13 Nov 2019
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions Fabio Capela Vincent Nouchi R. V. Deursen Igor V. Tetko Guillaume Godin AI4CE 16 19 0 29 Oct 2019
Multi-Task Deep Learning with Dynamic Programming for Embryo Early Development Stage Classification from Time-Lapse Videos Zihan Liu Bo Huang Yuqi Cui Yifan Xu Bo Zhang Lixia Zhu Yang Wang L. Jin Dongrui Wu 16 25 0 22 Aug 2019
Deep learning for molecular design - a review of the state of the art Daniel C. Elton Zois Boukouvalas M. Fuge Peter W. Chung AI4CE 3DV 19 326 0 11 Mar 2019
Efficient Toxicity Prediction via Simple Features Using Shallow Neural Networks and Decision Trees Abdul Karim Avinash Mishra M. A. Hakim Newton A. Sattar 11 55 0 26 Jan 2019
An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction Zhuyifan Ye Yilong Yang Xiaoshan Li Dongsheng Cao D. Ouyang 12 74 0 21 Dec 2018
Discovering Molecular Functional Groups Using Graph Convolutional Neural Networks Phillip E. Pope Soheil Kolouri Mohammad Rostami Charles E. Martin Heiko Hoffmann GNN 25 14 0 01 Dec 2018
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry Kevin McCloskey Ankur Taly Federico Monti M. Brenner Lucy J. Colwell 22 85 0 27 Nov 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation Hyeoncheol Cho I. Choi 16 55 0 24 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 22 51 0 22 Nov 2018
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks I. Cortés-Ciriano A. Bender OOD UQCV 9 60 0 24 Sep 2018
IL-Net: Using Expert Knowledge to Guide the Design of Furcated Neural Networks Khushmeen Sakloth Wesley Beckner J. Pfaendtner Garrett B. Goh 14 2 0 13 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 20 11 0 13 Aug 2018
Relational dynamic memory networks Trang Pham T. Tran Svetha Venkatesh GNN 19 3 0 10 Aug 2018
PADME: A Deep Learning-based Framework for Drug-Target Interaction Prediction Qingyuan Feng Evgenia V. Dueva Artem Cherkasov Martin Ester 16 82 0 25 Jul 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 6 191 0 24 Jun 2018
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors M. Zaslavskiy S. Jégou Eric W. Tramel G. Wainrib 20 23 0 12 Jun 2018
Efficient parametrization of multi-domain deep neural networks Sylvestre-Alvise Rebuffi Hakan Bilen Andrea Vedaldi OOD 14 361 0 27 Mar 2018
Drug Selection via Joint Push and Learning to Rank Yicheng He Junfeng Liu Xia Ning 13 16 0 23 Jan 2018
Graph Memory Networks for Molecular Activity Prediction Trang Pham T. Tran Svetha Venkatesh GNN 23 30 0 08 Jan 2018
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction Marta M. Stepniewska-Dziubinska P. Zielenkiewicz P. Siedlecki 19 437 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 8 90 0 07 Dec 2017
SMILES2Vec: An Interpretable General-Purpose Deep Neural Network for Predicting Chemical Properties Garrett B. Goh Nathan Oken Hodas Charles Siegel Abhinav Vishnu 17 139 0 06 Dec 2017
Visualizing and Understanding Atari Agents S. Greydanus Anurag Koul Jonathan Dodge Alan Fern FAtt 26 340 0 31 Oct 2017
How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions? Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas Nathan Baker 17 47 0 05 Oct 2017
Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas Nathan Baker 10 158 0 20 Jun 2017
An effective algorithm for hyperparameter optimization of neural networks G. I. Diaz Achille Fokoue G. Nannicini Horst Samulowitz 16 156 0 23 May 2017
DeepCCI: End-to-end Deep Learning for Chemical-Chemical Interaction Prediction Sunyoung Kwon Sungroh Yoon 9 52 0 27 Apr 2017
Comparison of multi-task convolutional neural network (MT-CNN) and a few other methods for toxicity prediction Kedi Wu G. Wei 16 2 0 31 Mar 2017
Deep Learning for Computational Chemistry Garrett B. Goh Nathan Oken Hodas Abhinav Vishnu AI4CE 13 673 0 17 Jan 2017
Deep Cross Residual Learning for Multitask Visual Recognition Brendan Jou Shih-Fu Chang ObjD 23 91 0 05 Apr 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 50 1,435 0 02 Mar 2016
Learning to SMILE(S) Stanislaw Jastrzebski Damian Lesniak Wojciech M. Czarnecki 12 89 0 19 Feb 2016
AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery Izhar Wallach Michael Dzamba Abraham Heifets 18 537 0 10 Oct 2015
Convolutional Networks on Graphs for Learning Molecular Fingerprints D. Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 22 3,326 0 30 Sep 2015