Chemception: A Deep Neural Network with Minimal Chemistry Knowledge
Matches the Performance of Expert-developed QSAR/QSPR Models

Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models

20 June 2017

Nathan Oken Hodas

Papers citing "Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models"

18 / 18 papers shown

Title
Multi-view biomedical foundation models for molecule-target and property prediction Parthasarathy Suryanarayanan Yunguang Qiu Shreyans Sethi Diwakar Mahajan Hongyang Li ... Bum Chul Kwon Pablo Meyer Feixiong Cheng Jianying Hu Joseph A. Morrone AI4CE 36 0 0 25 Oct 2024
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
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 23 100 0 09 Jun 2021
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 30 625 0 01 Jul 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 30 83 0 18 May 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 29 171 0 30 Mar 2020
ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning M. Oldenhof Adam Arany Yves Moreau Jaak Simm GNN 26 51 0 23 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 19 167 0 19 Feb 2020
Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition S. Raschka Benjamin Kaufman AI4CE 24 67 0 17 Jan 2020
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout I. Cortés-Ciriano A. Bender OOD 34 47 0 12 Apr 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 27 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 16 43 0 14 Nov 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
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 18 90 0 07 Dec 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 184 1,778 0 02 Mar 2017
Google's Neural Machine Translation System: Bridging the Gap between Human and Machine Translation Yonghui Wu M. Schuster Z. Chen Quoc V. Le Mohammad Norouzi ... Alex Rudnick Oriol Vinyals G. Corrado Macduff Hughes J. Dean AIMat 716 6,746 0 26 Sep 2016