Learning to Plan Chemical Syntheses

14 August 2017

Papers citing "Learning to Plan Chemical Syntheses"

11 / 61 papers shown

Title
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 21 20 0 20 Jun 2019
The Materials Science Procedural Text Corpus: Annotating Materials Synthesis Procedures with Shallow Semantic Structures Sheshera Mysore Z. Jensen Edward J. Kim Kevin Huang Haw-Shiuan Chang Emma Strubell Jeffrey Flanigan Andrew McCallum E. Olivetti 17 95 0 16 May 2019
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules Lixue Cheng Matthew Welborn Anders S. Christensen Thomas F. Miller 14 93 0 10 Jan 2019
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 194 633 0 29 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 44 691 0 22 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 25 719 0 06 Nov 2018
Compressing physical properties of atomic species for improving predictive chemistry John E. Herr Kevin J Koh Kun Yao John A. Parkhill AI4CE 14 20 0 31 Oct 2018
Latent Molecular Optimization for Targeted Therapeutic Design Tristan Aumentado-Armstrong 15 41 0 05 Sep 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 23 906 0 30 May 2018
A Generative Model for Inverse Design of Metamaterials Zhaocheng Liu Dayu Zhu S. Rodrigues Kyu-Tae Lee W. Cai 18 518 0 25 May 2018
A Generative Model For Electron Paths John Bradshaw Matt J. Kusner Brooks Paige Marwin H. S. Segler José Miguel Hernández-Lobato 14 55 0 23 May 2018