Autonomous discovery in the chemical sciences part I: Progress

30 March 2020

Papers citing "Autonomous discovery in the chemical sciences part I: Progress"

10 / 10 papers shown

Title
A Comprehensive Benchmarking Platform for Deep Generative Models in Molecular Design Adarsh Singh ELM 18 0 0 19 May 2025
Active learning for affinity prediction of antibodies Alexandra Gessner Sebastian W. Ober Owen Vickery Dino Oglic Talip Uçar AI4CE 26 4 0 11 Jun 2024
Synthetic data enable experiments in atomistic machine learning John L A Gardner Z. Beaulieu Volker L. Deringer 37 6 0 29 Nov 2022
Autonomous Drug Design with Multi-Armed Bandits Hampus Gummesson Svensson E. Bjerrum C. Tyrchan O. Engkvist M. Chehreghani 29 5 0 04 Jul 2022
Local Latent Space Bayesian Optimization over Structured Inputs Natalie Maus Haydn Thomas Jones Juston Moore Matt J. Kusner John Bradshaw Jacob R. Gardner BDL 55 69 0 28 Jan 2022
Towards Futuristic Autonomous Experimentation--A Surprise-Reacting Sequential Experiment Policy Imtiaz Ahmed Satish Bukkapatnam Bhaskar Botcha Yucheng Ding 30 5 0 01 Dec 2021
Olympus: a benchmarking framework for noisy optimization and experiment planning Florian Hase Matteo Aldeghi Riley J. Hickman L. Roch M. Christensen Elena Liles J. Hein Alán Aspuru-Guzik 22 58 0 08 Oct 2020
Deep Learning in Protein Structural Modeling and Design Wenhao Gao S. Mahajan Jeremias Sulam Jeffrey J. Gray 29 159 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 47 105 0 26 Mar 2020
Autonomous discovery of battery electrolytes with robotic experimentation and machine-learning Adarsh Dave Jared M. Mitchell Kirthevasan Kandasamy S. Burke Biswajit Paria Barnabás Póczós J. Whitacre V. Viswanathan 41 119 0 22 Oct 2019