Sequential Decision-Making for Drug Design: Towards closed-loop drug design
Licentiate thesis, 2023
de novo drug design
multi-armed bandits
active learning
reinforcement learning
reaction yield prediction
Author
Hampus Gummesson Svensson
Chalmers, Computer Science and Engineering (Chalmers), Data Science and AI
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction
Molecular Informatics,;Vol. In Press(2022)
Journal article
Autonomous Drug Design with Multi-Armed Bandits
Proceedings - 2022 IEEE International Conference on Big Data, Big Data 2022,;(2022)p. 5584-5592
Paper in proceeding
H. Gummesson Svensson, C. Tyrchan, O. Engkvist, M. Haghir Chehreghani. Utilizing Reinforcement Learning for Drug Design
Areas of Advance
Information and Communication Technology
Health Engineering
Subject Categories
Probability Theory and Statistics
Computer Science
Publisher
Chalmers
EE, EDIT Building Hörsalsvägen 11
Opponent: Prof. Alexandre Varnek, University of Strasbourg, France