Work

Comparative analysis of search approaches to discover donor molecules for organic solar cells

Year: 2025

Type: article

Abstract: molecules. Notably, while some algorithms show only marginal improvements over a random search approach in a relatively small, precomputed, search space, their performance in the larger chemical space is orders of magnitude better. Specifically, Bayesianoptimisation identified a thousand times more promising molecules with the desired properties compared to random search, using the same computational resources.

Source: Digital Discovery

DOI: 10.1039/d4dd00355a

Authors: Mohammed Azzouzi, Steven Bennett, Victor Posligua, Roberto Bondesan, Martijn A. Zwijnenburg, Kim E. Jelfs

Institutions: Imperial College London, École Polytechnique Fédérale de Lausanne, University College London

Language: English

Topic: Machine Learning in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond