Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery
Paper in proceeding, 2025
Interpretability
Human-in-the-loop machine learning
Feature decomposition
De novo molecular design
User modelling
Author
Yasmine Nahal
Aalto University
Markus Heinonen
Aalto University
Mikhail Kabeshov
AstraZeneca AB
Jon Paul Janet
AstraZeneca AB
Eva Nittinger
AstraZeneca AB
Ola Engkvist
AstraZeneca AB
Chalmers, Computer Science and Engineering (Chalmers), Data Science and AI
Samuel Kaski
University of Manchester
Aalto University
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
03029743 (ISSN) 16113349 (eISSN)
Vol. 14894 LNCS 58-709783031723803 (ISBN)
Lugano, Switzerland,
Subject Categories
Bioinformatics (Computational Biology)
DOI
10.1007/978-3-031-72381-0_6