Preference Optimization for Molecular Language Models

Code

• github.com/harmonic-discovery/pref-opt-for-mols
  OfficialIn paperpytorch★ 7

Abstract

Molecular language modeling is an effective approach to generating novel chemical structures. However, these models do not a priori encode certain preferences a chemist may desire. We investigate the use of fine-tuning using Direct Preference Optimization to better align generated molecules with chemist preferences. Our findings suggest that this approach is simple, efficient, and highly effective.

Tasks

Reproductions