Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective

10 February 2021

Papers citing "Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective"

21 / 21 papers shown

Title
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 70 216 0 15 Jul 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 90 217 0 09 Jun 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 62 85 0 18 Feb 2020
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 39 68 0 13 Nov 2019
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 50 131 0 25 Sep 2019
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning Yibo Li Jianxing Hu Yanxing Wang Jielong Zhou L. Zhang Zhenming Liu 67 94 0 20 Aug 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 121 208 0 02 Jun 2019
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation Mario Krenn Florian Hase AkshatKumar Nigam Pascal Friederich Alán Aspuru-Guzik 76 71 0 31 May 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 104 1,317 0 02 Apr 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 76 329 0 11 Mar 2019
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Peter Bjørn Jørgensen K. Jacobsen Mikkel N. Schmidt 56 82 0 08 Jun 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 75 456 0 23 May 2018
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 85 1,031 0 29 Nov 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 155 1,076 0 26 Jun 2017
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models G. L. Guimaraes Benjamín Sánchez-Lengeling Carlos Outeiral Pedro Luis Cunha Farias Alán Aspuru-Guzik GAN 80 525 0 30 May 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 126 1,014 0 25 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 85 843 0 06 Mar 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 335 1,827 0 02 Mar 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 161 2,932 0 07 Oct 2016
Deep Learning in Neural Networks: An Overview Jürgen Schmidhuber HAI 246 16,361 0 30 Apr 2014
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 179 1,590 0 12 Sep 2011