Sequential Decision-Making for Drug Design: Towards closed-loop drug design
Licentiatavhandling, 2023
de novo drug design
multi-armed bandits
active learning
reinforcement learning
reaction yield prediction
Författare
Hampus Gummesson Svensson
Chalmers, Data- och informationsteknik, Data Science och AI
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction
Molecular Informatics,;Vol. In Press(2022)
Artikel i vetenskaplig tidskrift
Autonomous Drug Design with Multi-Armed Bandits
Proceedings - 2022 IEEE International Conference on Big Data, Big Data 2022,;(2022)p. 5584-5592
Paper i proceeding
H. Gummesson Svensson, C. Tyrchan, O. Engkvist, M. Haghir Chehreghani. Utilizing Reinforcement Learning for Drug Design
Styrkeområden
Informations- och kommunikationsteknik
Hälsa och teknik
Ämneskategorier
Sannolikhetsteori och statistik
Datavetenskap (datalogi)
Utgivare
Chalmers
EE, EDIT Building Hörsalsvägen 11
Opponent: Prof. Alexandre Varnek, University of Strasbourg, France