MIT Libraries logoDSpace@MIT

MIT
View Item 
  • DSpace@MIT Home
  • MIT Libraries
  • MIT Theses
  • Graduate Theses
  • View Item
  • DSpace@MIT Home
  • MIT Libraries
  • MIT Theses
  • Graduate Theses
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Generating rationale for molecular prediction using reinforcement learning

Author(s)
Chen, Benson(Benson S.)
Thumbnail
Download1102049756-MIT.pdf (1.940Mb)
Other Contributors
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science.
Advisor
Regina Barzilay.
Terms of use
MIT theses are protected by copyright. They may be viewed, downloaded, or printed from this source but further reproduction or distribution in any format is prohibited without written permission. http://dspace.mit.edu/handle/1721.1/7582
Metadata
Show full item record
Abstract
This thesis studies generation of rationale for neural prediction problems using reinforcement learning. In particular, we focus on neural predictions in chemical property prediction tasks. We design a reinforcement learning agent that learns to incrementally extract the important regions of molecular graphs, and construct a predictor trained on only the selected regions. The ability for the model to predict a property based only on the partial graph exemplifies the importance of these substructures and therefore can be interpreted as rationales for the prediction task. We test our reinforcement learning model on several chemical datasets and show that our model can generate meaningful rationales while maintaining good predictive performances.
Description
Thesis: S.M., Massachusetts Institute of Technology, Department of Electrical Engineering and Computer Science, 2019
 
Cataloged from PDF version of thesis.
 
Includes bibliographical references (pages 43-45).
 
Date issued
2019
URI
https://hdl.handle.net/1721.1/121735
Department
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
Publisher
Massachusetts Institute of Technology
Keywords
Electrical Engineering and Computer Science.

Collections
  • Graduate Theses

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Statistics

OA StatisticsStatistics by CountryStatistics by Department
MIT Libraries
PrivacyPermissionsAccessibilityContact us
MIT
Content created by the MIT Libraries, CC BY-NC unless otherwise noted. Notify us about copyright concerns.