Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Bias free multiobjective active learning for materials design and discovery
 
Loading...
Thumbnail Image
research article

Bias free multiobjective active learning for materials design and discovery

Jablonka, Kevin Maik  
•
Jothiappan, Giriprasad Melpatti
•
Wang, Shefang
Show more
April 19, 2021
Nature Communications

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the set of Pareto optimal materials. In this work, we leverage an active learning algorithm that directly uses the Pareto dominance relation to compute the set of Pareto optimal materials with desirable accuracy. We apply our algorithm to de novo polymer design with a prohibitively large search space. Using molecular simulations, we compute key descriptors for dispersant applications and drastically reduce the number of materials that need to be evaluated to reconstruct the Pareto front with a desired confidence. This work showcases how simulation and machine learning techniques can be coupled to discover materials within a design space that would be intractable using conventional screening approaches.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

s41467-021-22437-0.pdf

Type

Publisher's Version

Access type

openaccess

License Condition

CC BY

Size

1.29 MB

Format

Adobe PDF

Checksum (MD5)

f628f0b5c3992c25411df5e2422efbb7

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés