AI Research

PGFS++: Molecular Property Improvement under Synthesis and Diversity Constraints

Medium Severity Global
Date Occurred Aug 19, 2026 17:17 UTC
Event Type AI Research
Source arXiv
Recorded Aug 20, 2026
Full Description

arXiv: PGFS++: Molecular Property Improvement under Synthesis and Diversity Constraints Improving molecular properties, such as drug-likeness or binding affinity, is a recurring task in early-stage drug discovery. However, molecules optimized in an unconstrained chemical space have limited practical value if they cannot be synthesized. Policy Gradient for Forward Synthesis (PGFS) is a synthesis-aware reinforcement learning method for molecular improvement, but its use of reactant embedding prediction makes reactant selection indirect, which, as we show, limits learning effectivenes

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ethics
Event Metadata
  • ID #25091
  • Type AI Research
  • Region Global
  • Severity Medium
  • Indexed Aug 20, 2026