Deep Molecular Dreaming: Inverse machine learning for de-novo molecular
design and interpretability with surjective representations

Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations

17 December 2020

Alán Aspuru-Guzik

Papers citing "Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations"

10 / 10 papers shown

Title
Scientific intuition inspired by machine learning generated hypotheses Pascal Friederich Mario Krenn Isaac Tamblyn Alán Aspuru-Guzik AI4CE 54 34 0 27 Oct 2020
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 41 131 0 25 Sep 2019
Explainable Machine Learning for Scientific Insights and Discoveries R. Roscher B. Bohn Marco F. Duarte Jochen Garcke XAI 61 667 0 21 May 2019
Constrained Generation of Semantically Valid Graphs via Regularizing Variational Autoencoders Tengfei Ma Jie Chen Cao Xiao 113 209 0 07 Sep 2018
Discovering physical concepts with neural networks Raban Iten Tony Metger H. Wilming L. D. Rio R. Renner PINN AI4CE 51 388 0 26 Jul 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 274 902 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 317 1,367 0 12 Feb 2018
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 75 525 0 30 May 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 147 2,921 0 07 Oct 2016
Understanding Deep Image Representations by Inverting Them Aravindh Mahendran Andrea Vedaldi FAtt 105 1,963 0 26 Nov 2014