Autonomous discovery in the chemical sciences part II: Outlook

30 March 2020

Papers citing "Autonomous discovery in the chemical sciences part II: Outlook"

9 / 9 papers shown

Title
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 33 0 0 15 Oct 2024
Advancing Extrapolative Predictions of Material Properties through Learning to Learn Kohei Noda Araki Wakiuchi Yoshihiro Hayashi Ryo Yoshida AI4CE 24 0 0 25 Mar 2024
Synthetic data enable experiments in atomistic machine learning John L A Gardner Z. Beaulieu Volker L. Deringer 16 6 0 29 Nov 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 6 14 0 18 Aug 2022
Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders Samuel Stanton Wesley J. Maddox Nate Gruver Phillip M. Maffettone E. Delaney Peyton Greenside A. Wilson BDL 15 89 0 23 Mar 2022
Towards Futuristic Autonomous Experimentation--A Surprise-Reacting Sequential Experiment Policy Imtiaz Ahmed Satish Bukkapatnam Bhaskar Botcha Yucheng Ding 9 5 0 01 Dec 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 19 258 0 18 Feb 2021
Deep Learning in Protein Structural Modeling and Design Wenhao Gao S. Mahajan Jeremias Sulam Jeffrey J. Gray 14 159 0 16 Jul 2020
Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge Florian Hase Matteo Aldeghi Riley J. Hickman L. Roch Alán Aspuru-Guzik 37 103 0 26 Mar 2020