Computational workflow limits need to ‘guess and check’ in the synthesis of complex molecules
Year: 2025
Type: article
Abstract: For decades, chemists have tried to train computers to predict how different molecules can be synthesized, but existing approaches use ‘shortcut’ algorithms that are unreliable when the target is complex. Adding quantum-mechanical and statistical modelling at weak points in the algorithms can provide feedback to reroute the predictions towards successful chemical syntheses. Quantum-mechanical and statistical modelling helps to identify chemical synthesis intermediates.
Source: Nature
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $12,690
OpenAlex ID: W4407960034